[2-(2-adamantylamino)-4-amino-1,3-thiazol-5-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;[4-amino-2-(cyclopropylamino)-1,3-thiazol-5-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;[4-amino-2-(furan-2-ylmethylamino)-1,3-thiazol-5-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;[4-amino-2-[(1-methylpiperidin-4-yl)amino]-1,3-thiazol-5-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;[4-amino-2-(2-methylpropylamino)-1,3-thiazol-5-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;N-[2-[[(2S)-2-bicyclo[2.2.1]heptanyl]amino]-5-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1,3-thiazol-4-yl]butanamide;tert-butyl N-[2-[[(2S)-2-bicyclo[2.2.1]heptanyl]amino]-5-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1,3-thiazol-4-yl]carbamate;N-[2-(cyclopentylamino)-5-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1,3-thiazol-4-yl]acetamide

C154H173N25O29S8 — CID 161010370

IUPAC[2-(2-adamantylamino)-4-amino-1,3-thiazol-5-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;[4-amino-2-(cyclopropylamino)-1,3-thiazol-5-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;[4-amino-2-(furan-2-ylmethylamino)-1,3-thiazol-5-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;[4-amino-2-[(1-methylpiperidin-4-yl)amino]-1,3-thiazol-5-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;[4-amino-2-(2-methylpropylamino)-1,3-thiazol-5-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;N-[2-[[(2S)-2-bicyclo[2.2.1]heptanyl]amino]-5-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1,3-thiazol-4-yl]butanamide;tert-butyl N-[2-[[(2S)-2-bicyclo[2.2.1]heptanyl]amino]-5-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1,3-thiazol-4-yl]carbamate;N-[2-(cyclopentylamino)-5-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1,3-thiazol-4-yl]acetamide
SMILESCC(=O)Nc1nc(NC2CCCC2)sc1C(=O)c1ccc2c(c1)OCCO2.CC(C)(C)OC(=O)Nc1nc(N[C@H]2CC3CCC2C3)sc1C(=O)c1ccc2c(c1)OCCO2.CC(C)CNc1nc(N)c(C(=O)c2ccc3c(c2)OCCO3)s1.CCCC(=O)Nc1nc(N[C@H]2CC3CCC2C3)sc1C(=O)c1ccc2c(c1)OCCO2.CN1CCC(Nc2nc(N)c(C(=O)c3ccc4c(c3)OCCO4)s2)CC1.Nc1nc(NC2C3CC4CC(C3)CC2C4)sc1C(=O)c1ccc2c(c1)OCCO2.Nc1nc(NC2CC2)sc1C(=O)c1ccc2c(c1)OCCO2.Nc1nc(NCc2ccco2)sc1C(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C24H29N3O5S.C23H27N3O4S.C22H25N3O3S.C19H21N3O4S.C18H22N4O3S.C17H15N3O4S.C16H19N3O3S.C15H15N3O3S/c1-24(2,3)32-23(29)27-21-20(19(28)15-6-7-17-18(12-15)31-9-8-30-17)33-22(26-21)25-16-11-13-4-5-14(16)10-13;1-2-3-19(27)25-22-21(20(28)15-6-7-17-18(12-15)30-9-8-29-17)31-23(26-22)24-16-11-13-4-5-14(16)10-13;23-21-20(19(26)13-1-2-16-17(10-13)28-4-3-27-16)29-22(25-21)24-18-14-6-11-5-12(8-14)9-15(18)7-11;1-11(23)20-18-17(27-19(22-18)21-13-4-2-3-5-13)16(24)12-6-7-14-15(10-12)26-9-8-25-14;1-22-6-4-12(5-7-22)20-18-21-17(19)16(26-18)15(23)11-2-3-13-14(10-11)25-9-8-24-13;18-16-15(25-17(20-16)19-9-11-2-1-5-22-11)14(21)10-3-4-12-13(8-10)24-7-6-23-12;1-9(2)8-18-16-19-15(17)14(23-16)13(20)10-3-4-11-12(7-10)22-6-5-21-11;16-14-13(22-15(18-14)17-9-2-3-9)12(19)8-1-4-10-11(7-8)21-6-5-20-10/h6-7,12-14,16H,4-5,8-11H2,1-3H3,(H,25,26)(H,27,29);6-7,12-14,16H,2-5,8-11H2,1H3,(H,24,26)(H,25,27);1-2,10-12,14-15,18H,3-9,23H2,(H,24,25);6-7,10,13H,2-5,8-9H2,1H3,(H,20,23)(H,21,22);2-3,10,12H,4-9,19H2,1H3,(H,20,21);1-5,8H,6-7,9,18H2,(H,19,20);3-4,7,9H,5-6,8,17H2,1-2H3,(H,18,19);1,4,7,9H,2-3,5-6,16H2,(H,17,18)/t2*13?,14?,16-;;;;;;/m00....../s1
InChIKeyTXAYVSQEDBNAHL-KCQRHQJUSA-N
MW3094.76 g/mol
LogP27.26
Rot. Bonds39

About [2-(2-adamantylamino)-4-amino-1,3-thiazol-5-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;[4-amino-2-(cyclopropylamino)-1,3-thiazol-5-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;[4-amino-2-(furan-2-ylmethylamino)-1,3-thiazol-5-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;[4-amino-2-[(1-methylpiperidin-4-yl)amino]-1,3-thiazol-5-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;[4-amino-2-(2-methylpropylamino)-1,3-thiazol-5-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;N-[2-[[(2S)-2-bicyclo[2.2.1]heptanyl]amino]-5-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1,3-thiazol-4-yl]butanamide;tert-butyl N-[2-[[(2S)-2-bicyclo[2.2.1]heptanyl]amino]-5-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1,3-thiazol-4-yl]carbamate;N-[2-(cyclopentylamino)-5-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1,3-thiazol-4-yl]acetamide

[2-(2-adamantylamino)-4-amino-1,3-thiazol-5-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;[4-amino-2-(cyclopropylamino)-1,3-thiazol-5-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;[4-amino-2-(furan-2-ylmethylamino)-1,3-thiazol-5-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;[4-amino-2-[(1-methylpiperidin-4-yl)amino]-1,3-thiazol-5-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;[4-amino-2-(2-methylpropylamino)-1,3-thiazol-5-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;N-[2-[[(2S)-2-bicyclo[2.2.1]heptanyl]amino]-5-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1,3-thiazol-4-yl]butanamide;tert-butyl N-[2-[[(2S)-2-bicyclo[2.2.1]heptanyl]amino]-5-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1,3-thiazol-4-yl]carbamate;N-[2-(cyclopentylamino)-5-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1,3-thiazol-4-yl]acetamide (PubChem CID 161010370) has the molecular formula C154H173N25O29S8 and a molecular weight of 3094.76 g/mol. Its IUPAC name is [2-(2-adamantylamino)-4-amino-1,3-thiazol-5-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;[4-amino-2-(cyclopropylamino)-1,3-thiazol-5-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;[4-amino-2-(furan-2-ylmethylamino)-1,3-thiazol-5-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;[4-amino-2-[(1-methylpiperidin-4-yl)amino]-1,3-thiazol-5-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;[4-amino-2-(2-methylpropylamino)-1,3-thiazol-5-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;N-[2-[[(2S)-2-bicyclo[2.2.1]heptanyl]amino]-5-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1,3-thiazol-4-yl]butanamide;tert-butyl N-[2-[[(2S)-2-bicyclo[2.2.1]heptanyl]amino]-5-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1,3-thiazol-4-yl]carbamate;N-[2-(cyclopentylamino)-5-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1,3-thiazol-4-yl]acetamide.

Molecular Properties

Compound Name[2-(2-adamantylamino)-4-amino-1,3-thiazol-5-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;[4-amino-2-(cyclopropylamino)-1,3-thiazol-5-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;[4-amino-2-(furan-2-ylmethylamino)-1,3-thiazol-5-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;[4-amino-2-[(1-methylpiperidin-4-yl)amino]-1,3-thiazol-5-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;[4-amino-2-(2-methylpropylamino)-1,3-thiazol-5-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;N-[2-[[(2S)-2-bicyclo[2.2.1]heptanyl]amino]-5-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1,3-thiazol-4-yl]butanamide;tert-butyl N-[2-[[(2S)-2-bicyclo[2.2.1]heptanyl]amino]-5-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1,3-thiazol-4-yl]carbamate;N-[2-(cyclopentylamino)-5-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1,3-thiazol-4-yl]acetamide
PubChem CID161010370
Molecular FormulaC154H173N25O29S8
Molecular Weight3094.76 g/mol
Exact Mass3092.06
IUPAC Name[2-(2-adamantylamino)-4-amino-1,3-thiazol-5-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;[4-amino-2-(cyclopropylamino)-1,3-thiazol-5-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;[4-amino-2-(furan-2-ylmethylamino)-1,3-thiazol-5-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;[4-amino-2-[(1-methylpiperidin-4-yl)amino]-1,3-thiazol-5-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;[4-amino-2-(2-methylpropylamino)-1,3-thiazol-5-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;N-[2-[[(2S)-2-bicyclo[2.2.1]heptanyl]amino]-5-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1,3-thiazol-4-yl]butanamide;tert-butyl N-[2-[[(2S)-2-bicyclo[2.2.1]heptanyl]amino]-5-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1,3-thiazol-4-yl]carbamate;N-[2-(cyclopentylamino)-5-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1,3-thiazol-4-yl]acetamide
SMILESCC(=O)Nc1nc(NC2CCCC2)sc1C(=O)c1ccc2c(c1)OCCO2.CC(C)(C)OC(=O)Nc1nc(N[C@H]2CC3CCC2C3)sc1C(=O)c1ccc2c(c1)OCCO2.CC(C)CNc1nc(N)c(C(=O)c2ccc3c(c2)OCCO3)s1.CCCC(=O)Nc1nc(N[C@H]2CC3CCC2C3)sc1C(=O)c1ccc2c(c1)OCCO2.CN1CCC(Nc2nc(N)c(C(=O)c3ccc4c(c3)OCCO4)s2)CC1.Nc1nc(NC2C3CC4CC(C3)CC2C4)sc1C(=O)c1ccc2c(c1)OCCO2.Nc1nc(NC2CC2)sc1C(=O)c1ccc2c(c1)OCCO2.Nc1nc(NCc2ccco2)sc1C(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C24H29N3O5S.C23H27N3O4S.C22H25N3O3S.C19H21N3O4S.C18H22N4O3S.C17H15N3O4S.C16H19N3O3S.C15H15N3O3S/c1-24(2,3)32-23(29)27-21-20(19(28)15-6-7-17-18(12-15)31-9-8-30-17)33-22(26-21)25-16-11-13-4-5-14(16)10-13;1-2-3-19(27)25-22-21(20(28)15-6-7-17-18(12-15)30-9-8-29-17)31-23(26-22)24-16-11-13-4-5-14(16)10-13;23-21-20(19(26)13-1-2-16-17(10-13)28-4-3-27-16)29-22(25-21)24-18-14-6-11-5-12(8-14)9-15(18)7-11;1-11(23)20-18-17(27-19(22-18)21-13-4-2-3-5-13)16(24)12-6-7-14-15(10-12)26-9-8-25-14;1-22-6-4-12(5-7-22)20-18-21-17(19)16(26-18)15(23)11-2-3-13-14(10-11)25-9-8-24-13;18-16-15(25-17(20-16)19-9-11-2-1-5-22-11)14(21)10-3-4-12-13(8-10)24-7-6-23-12;1-9(2)8-18-16-19-15(17)14(23-16)13(20)10-3-4-11-12(7-10)22-6-5-21-11;16-14-13(22-15(18-14)17-9-2-3-9)12(19)8-1-4-10-11(7-8)21-6-5-20-10/h6-7,12-14,16H,4-5,8-11H2,1-3H3,(H,25,26)(H,27,29);6-7,12-14,16H,2-5,8-11H2,1H3,(H,24,26)(H,25,27);1-2,10-12,14-15,18H,3-9,23H2,(H,24,25);6-7,10,13H,2-5,8-9H2,1H3,(H,20,23)(H,21,22);2-3,10,12H,4-9,19H2,1H3,(H,20,21);1-5,8H,6-7,9,18H2,(H,19,20);3-4,7,9H,5-6,8,17H2,1-2H3,(H,18,19);1,4,7,9H,2-3,5-6,16H2,(H,17,18)/t2*13?,14?,16-;;;;;;/m00....../s1
InChIKeyTXAYVSQEDBNAHL-KCQRHQJUSA-N
XLogP27.26
TPSA726.61 Ų
H-Bond Donors16
H-Bond Acceptors59
Rotatable Bonds39
Heavy Atoms216
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003094.76
LogP ≤ 527.26
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1059

Analyze [2-(2-adamantylamino)-4-amino-1,3-thiazol-5-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;[4-amino-2-(cyclopropylamino)-1,3-thiazol-5-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;[4-amino-2-(furan-2-ylmethylamino)-1,3-thiazol-5-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;[4-amino-2-[(1-methylpiperidin-4-yl)amino]-1,3-thiazol-5-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;[4-amino-2-(2-methylpropylamino)-1,3-thiazol-5-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;N-[2-[[(2S)-2-bicyclo[2.2.1]heptanyl]amino]-5-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1,3-thiazol-4-yl]butanamide;tert-butyl N-[2-[[(2S)-2-bicyclo[2.2.1]heptanyl]amino]-5-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1,3-thiazol-4-yl]carbamate;N-[2-(cyclopentylamino)-5-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1,3-thiazol-4-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-(2-adamantylamino)-4-amino-1,3-thiazol-5-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;[4-amino-2-(cyclopropylamino)-1,3-thiazol-5-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;[4-amino-2-(furan-2-ylmethylamino)-1,3-thiazol-5-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;[4-amino-2-[(1-methylpiperidin-4-yl)amino]-1,3-thiazol-5-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;[4-amino-2-(2-methylpropylamino)-1,3-thiazol-5-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;N-[2-[[(2S)-2-bicyclo[2.2.1]heptanyl]amino]-5-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1,3-thiazol-4-yl]butanamide;tert-butyl N-[2-[[(2S)-2-bicyclo[2.2.1]heptanyl]amino]-5-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1,3-thiazol-4-yl]carbamate;N-[2-(cyclopentylamino)-5-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1,3-thiazol-4-yl]acetamide?
The IUPAC name of [2-(2-adamantylamino)-4-amino-1,3-thiazol-5-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;[4-amino-2-(cyclopropylamino)-1,3-thiazol-5-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;[4-amino-2-(furan-2-ylmethylamino)-1,3-thiazol-5-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;[4-amino-2-[(1-methylpiperidin-4-yl)amino]-1,3-thiazol-5-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;[4-amino-2-(2-methylpropylamino)-1,3-thiazol-5-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;N-[2-[[(2S)-2-bicyclo[2.2.1]heptanyl]amino]-5-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1,3-thiazol-4-yl]butanamide;tert-butyl N-[2-[[(2S)-2-bicyclo[2.2.1]heptanyl]amino]-5-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1,3-thiazol-4-yl]carbamate;N-[2-(cyclopentylamino)-5-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1,3-thiazol-4-yl]acetamide (CID 161010370) is [2-(2-adamantylamino)-4-amino-1,3-thiazol-5-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;[4-amino-2-(cyclopropylamino)-1,3-thiazol-5-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;[4-amino-2-(furan-2-ylmethylamino)-1,3-thiazol-5-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;[4-amino-2-[(1-methylpiperidin-4-yl)amino]-1,3-thiazol-5-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;[4-amino-2-(2-methylpropylamino)-1,3-thiazol-5-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;N-[2-[[(2S)-2-bicyclo[2.2.1]heptanyl]amino]-5-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1,3-thiazol-4-yl]butanamide;tert-butyl N-[2-[[(2S)-2-bicyclo[2.2.1]heptanyl]amino]-5-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1,3-thiazol-4-yl]carbamate;N-[2-(cyclopentylamino)-5-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1,3-thiazol-4-yl]acetamide.
What is the SMILES notation for [2-(2-adamantylamino)-4-amino-1,3-thiazol-5-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;[4-amino-2-(cyclopropylamino)-1,3-thiazol-5-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;[4-amino-2-(furan-2-ylmethylamino)-1,3-thiazol-5-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;[4-amino-2-[(1-methylpiperidin-4-yl)amino]-1,3-thiazol-5-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;[4-amino-2-(2-methylpropylamino)-1,3-thiazol-5-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;N-[2-[[(2S)-2-bicyclo[2.2.1]heptanyl]amino]-5-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1,3-thiazol-4-yl]butanamide;tert-butyl N-[2-[[(2S)-2-bicyclo[2.2.1]heptanyl]amino]-5-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1,3-thiazol-4-yl]carbamate;N-[2-(cyclopentylamino)-5-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1,3-thiazol-4-yl]acetamide?
The canonical SMILES for [2-(2-adamantylamino)-4-amino-1,3-thiazol-5-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;[4-amino-2-(cyclopropylamino)-1,3-thiazol-5-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;[4-amino-2-(furan-2-ylmethylamino)-1,3-thiazol-5-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;[4-amino-2-[(1-methylpiperidin-4-yl)amino]-1,3-thiazol-5-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;[4-amino-2-(2-methylpropylamino)-1,3-thiazol-5-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;N-[2-[[(2S)-2-bicyclo[2.2.1]heptanyl]amino]-5-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1,3-thiazol-4-yl]butanamide;tert-butyl N-[2-[[(2S)-2-bicyclo[2.2.1]heptanyl]amino]-5-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1,3-thiazol-4-yl]carbamate;N-[2-(cyclopentylamino)-5-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1,3-thiazol-4-yl]acetamide is CC(=O)Nc1nc(NC2CCCC2)sc1C(=O)c1ccc2c(c1)OCCO2.CC(C)(C)OC(=O)Nc1nc(N[C@H]2CC3CCC2C3)sc1C(=O)c1ccc2c(c1)OCCO2.CC(C)CNc1nc(N)c(C(=O)c2ccc3c(c2)OCCO3)s1.CCCC(=O)Nc1nc(N[C@H]2CC3CCC2C3)sc1C(=O)c1ccc2c(c1)OCCO2.CN1CCC(Nc2nc(N)c(C(=O)c3ccc4c(c3)OCCO4)s2)CC1.Nc1nc(NC2C3CC4CC(C3)CC2C4)sc1C(=O)c1ccc2c(c1)OCCO2.Nc1nc(NC2CC2)sc1C(=O)c1ccc2c(c1)OCCO2.Nc1nc(NCc2ccco2)sc1C(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of [2-(2-adamantylamino)-4-amino-1,3-thiazol-5-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;[4-amino-2-(cyclopropylamino)-1,3-thiazol-5-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;[4-amino-2-(furan-2-ylmethylamino)-1,3-thiazol-5-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;[4-amino-2-[(1-methylpiperidin-4-yl)amino]-1,3-thiazol-5-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;[4-amino-2-(2-methylpropylamino)-1,3-thiazol-5-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;N-[2-[[(2S)-2-bicyclo[2.2.1]heptanyl]amino]-5-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1,3-thiazol-4-yl]butanamide;tert-butyl N-[2-[[(2S)-2-bicyclo[2.2.1]heptanyl]amino]-5-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1,3-thiazol-4-yl]carbamate;N-[2-(cyclopentylamino)-5-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1,3-thiazol-4-yl]acetamide?
The InChIKey is TXAYVSQEDBNAHL-KCQRHQJUSA-N. The full InChI is InChI=1S/C24H29N3O5S.C23H27N3O4S.C22H25N3O3S.C19H21N3O4S.C18H22N4O3S.C17H15N3O4S.C16H19N3O3S.C15H15N3O3S/c1-24(2,3)32-23(29)27-21-20(19(28)15-6-7-17-18(12-15)31-9-8-30-17)33-22(26-21)25-16-11-13-4-5-14(16)10-13;1-2-3-19(27)25-22-21(20(28)15-6-7-17-18(12-15)30-9-8-29-17)31-23(26-22)24-16-11-13-4-5-14(16)10-13;23-21-20(19(26)13-1-2-16-17(10-13)28-4-3-27-16)29-22(25-21)24-18-14-6-11-5-12(8-14)9-15(18)7-11;1-11(23)20-18-17(27-19(22-18)21-13-4-2-3-5-13)16(24)12-6-7-14-15(10-12)26-9-8-25-14;1-22-6-4-12(5-7-22)20-18-21-17(19)16(26-18)15(23)11-2-3-13-14(10-11)25-9-8-24-13;18-16-15(25-17(20-16)19-9-11-2-1-5-22-11)14(21)10-3-4-12-13(8-10)24-7-6-23-12;1-9(2)8-18-16-19-15(17)14(23-16)13(20)10-3-4-11-12(7-10)22-6-5-21-11;16-14-13(22-15(18-14)17-9-2-3-9)12(19)8-1-4-10-11(7-8)21-6-5-20-10/h6-7,12-14,16H,4-5,8-11H2,1-3H3,(H,25,26)(H,27,29);6-7,12-14,16H,2-5,8-11H2,1H3,(H,24,26)(H,25,27);1-2,10-12,14-15,18H,3-9,23H2,(H,24,25);6-7,10,13H,2-5,8-9H2,1H3,(H,20,23)(H,21,22);2-3,10,12H,4-9,19H2,1H3,(H,20,21);1-5,8H,6-7,9,18H2,(H,19,20);3-4,7,9H,5-6,8,17H2,1-2H3,(H,18,19);1,4,7,9H,2-3,5-6,16H2,(H,17,18)/t2*13?,14?,16-;;;;;;/m00....../s1.
What are the key properties of [2-(2-adamantylamino)-4-amino-1,3-thiazol-5-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;[4-amino-2-(cyclopropylamino)-1,3-thiazol-5-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;[4-amino-2-(furan-2-ylmethylamino)-1,3-thiazol-5-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;[4-amino-2-[(1-methylpiperidin-4-yl)amino]-1,3-thiazol-5-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;[4-amino-2-(2-methylpropylamino)-1,3-thiazol-5-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;N-[2-[[(2S)-2-bicyclo[2.2.1]heptanyl]amino]-5-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1,3-thiazol-4-yl]butanamide;tert-butyl N-[2-[[(2S)-2-bicyclo[2.2.1]heptanyl]amino]-5-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1,3-thiazol-4-yl]carbamate;N-[2-(cyclopentylamino)-5-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1,3-thiazol-4-yl]acetamide?
[2-(2-adamantylamino)-4-amino-1,3-thiazol-5-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;[4-amino-2-(cyclopropylamino)-1,3-thiazol-5-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;[4-amino-2-(furan-2-ylmethylamino)-1,3-thiazol-5-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;[4-amino-2-[(1-methylpiperidin-4-yl)amino]-1,3-thiazol-5-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;[4-amino-2-(2-methylpropylamino)-1,3-thiazol-5-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;N-[2-[[(2S)-2-bicyclo[2.2.1]heptanyl]amino]-5-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1,3-thiazol-4-yl]butanamide;tert-butyl N-[2-[[(2S)-2-bicyclo[2.2.1]heptanyl]amino]-5-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1,3-thiazol-4-yl]carbamate;N-[2-(cyclopentylamino)-5-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1,3-thiazol-4-yl]acetamide has a molecular weight of 3094.76 g/mol, XLogP of 27.26, 39 rotatable bonds, 16 hydrogen bond donors, and 59 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-adamantylamino)-4-amino-1,3-thiazol-5-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;[4-amino-2-(cyclopropylamino)-1,3-thiazol-5-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;[4-amino-2-(furan-2-ylmethylamino)-1,3-thiazol-5-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;[4-amino-2-[(1-methylpiperidin-4-yl)amino]-1,3-thiazol-5-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;[4-amino-2-(2-methylpropylamino)-1,3-thiazol-5-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;N-[2-[[(2S)-2-bicyclo[2.2.1]heptanyl]amino]-5-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1,3-thiazol-4-yl]butanamide;tert-butyl N-[2-[[(2S)-2-bicyclo[2.2.1]heptanyl]amino]-5-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1,3-thiazol-4-yl]carbamate;N-[2-(cyclopentylamino)-5-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1,3-thiazol-4-yl]acetamide is sourced from PubChem (CID 161010370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).