1-[2-[(1,3-benzothiazol-2-ylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone;1-[8-[3-(dimethylamino)benzoyl]-2-methyl-2,8-diazaspiro[4.5]decan-3-yl]ethanone;1-[(1,5-dimethylindazol-3-yl)methyl]-3-(1-propyltriazol-4-yl)urea;4-[2-[(5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)amino]ethyl]-1,3-thiazol-2-amine;1-[2-methyl-8-[2-(methylamino)pyridine-3-carbonyl]-2,8-diazaspiro[4.5]decan-3-yl]ethanone

C86H115N25O6S2 — CID 160601448

IUPAC1-[2-[(1,3-benzothiazol-2-ylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone;1-[8-[3-(dimethylamino)benzoyl]-2-methyl-2,8-diazaspiro[4.5]decan-3-yl]ethanone;1-[(1,5-dimethylindazol-3-yl)methyl]-3-(1-propyltriazol-4-yl)urea;4-[2-[(5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)amino]ethyl]-1,3-thiazol-2-amine;1-[2-methyl-8-[2-(methylamino)pyridine-3-carbonyl]-2,8-diazaspiro[4.5]decan-3-yl]ethanone
SMILESCC(=O)C1CC2(CCN(C(=O)c3cccc(N(C)C)c3)CC2)CN1C.CC(=O)N1CCCn2nc(CNc3nc4ccccc4s3)cc2C1.CCCn1cc(NC(=O)NCc2nn(C)c3ccc(C)cc23)nn1.CCc1cc(NCCc2csc(N)n2)n2nc(C)c(C)c2n1.CNc1ncccc1C(=O)N1CCC2(CC1)CC(C(C)=O)N(C)C2
InChIInChI=1S/C20H29N3O2.C18H26N4O2.C17H19N5OS.C16H21N7O.C15H20N6S/c1-15(24)18-13-20(14-22(18)4)8-10-23(11-9-20)19(25)16-6-5-7-17(12-16)21(2)3;1-13(23)15-11-18(12-21(15)3)6-9-22(10-7-18)17(24)14-5-4-8-20-16(14)19-2;1-12(23)21-7-4-8-22-14(11-21)9-13(20-22)10-18-17-19-15-5-2-3-6-16(15)24-17;1-4-7-23-10-15(19-21-23)18-16(24)17-9-13-12-8-11(2)5-6-14(12)22(3)20-13;1-4-11-7-13(17-6-5-12-8-22-15(16)19-12)21-14(18-11)9(2)10(3)20-21/h5-7,12,18H,8-11,13-14H2,1-4H3;4-5,8,15H,6-7,9-12H2,1-3H3,(H,19,20);2-3,5-6,9H,4,7-8,10-11H2,1H3,(H,18,19);5-6,8,10H,4,7,9H2,1-3H3,(H2,17,18,24);7-8,17H,4-6H2,1-3H3,(H2,16,19)
InChIKeyREIFQFQJXYVJGQ-UHFFFAOYSA-N
MW1659.17 g/mol
LogP11.57
Rot. Bonds19

About 1-[2-[(1,3-benzothiazol-2-ylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone;1-[8-[3-(dimethylamino)benzoyl]-2-methyl-2,8-diazaspiro[4.5]decan-3-yl]ethanone;1-[(1,5-dimethylindazol-3-yl)methyl]-3-(1-propyltriazol-4-yl)urea;4-[2-[(5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)amino]ethyl]-1,3-thiazol-2-amine;1-[2-methyl-8-[2-(methylamino)pyridine-3-carbonyl]-2,8-diazaspiro[4.5]decan-3-yl]ethanone

1-[2-[(1,3-benzothiazol-2-ylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone;1-[8-[3-(dimethylamino)benzoyl]-2-methyl-2,8-diazaspiro[4.5]decan-3-yl]ethanone;1-[(1,5-dimethylindazol-3-yl)methyl]-3-(1-propyltriazol-4-yl)urea;4-[2-[(5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)amino]ethyl]-1,3-thiazol-2-amine;1-[2-methyl-8-[2-(methylamino)pyridine-3-carbonyl]-2,8-diazaspiro[4.5]decan-3-yl]ethanone (PubChem CID 160601448) has the molecular formula C86H115N25O6S2 and a molecular weight of 1659.17 g/mol. Its IUPAC name is 1-[2-[(1,3-benzothiazol-2-ylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone;1-[8-[3-(dimethylamino)benzoyl]-2-methyl-2,8-diazaspiro[4.5]decan-3-yl]ethanone;1-[(1,5-dimethylindazol-3-yl)methyl]-3-(1-propyltriazol-4-yl)urea;4-[2-[(5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)amino]ethyl]-1,3-thiazol-2-amine;1-[2-methyl-8-[2-(methylamino)pyridine-3-carbonyl]-2,8-diazaspiro[4.5]decan-3-yl]ethanone.

Molecular Properties

Compound Name1-[2-[(1,3-benzothiazol-2-ylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone;1-[8-[3-(dimethylamino)benzoyl]-2-methyl-2,8-diazaspiro[4.5]decan-3-yl]ethanone;1-[(1,5-dimethylindazol-3-yl)methyl]-3-(1-propyltriazol-4-yl)urea;4-[2-[(5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)amino]ethyl]-1,3-thiazol-2-amine;1-[2-methyl-8-[2-(methylamino)pyridine-3-carbonyl]-2,8-diazaspiro[4.5]decan-3-yl]ethanone
PubChem CID160601448
Molecular FormulaC86H115N25O6S2
Molecular Weight1659.17 g/mol
Exact Mass1657.89
IUPAC Name1-[2-[(1,3-benzothiazol-2-ylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone;1-[8-[3-(dimethylamino)benzoyl]-2-methyl-2,8-diazaspiro[4.5]decan-3-yl]ethanone;1-[(1,5-dimethylindazol-3-yl)methyl]-3-(1-propyltriazol-4-yl)urea;4-[2-[(5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)amino]ethyl]-1,3-thiazol-2-amine;1-[2-methyl-8-[2-(methylamino)pyridine-3-carbonyl]-2,8-diazaspiro[4.5]decan-3-yl]ethanone
SMILESCC(=O)C1CC2(CCN(C(=O)c3cccc(N(C)C)c3)CC2)CN1C.CC(=O)N1CCCn2nc(CNc3nc4ccccc4s3)cc2C1.CCCn1cc(NC(=O)NCc2nn(C)c3ccc(C)cc23)nn1.CCc1cc(NCCc2csc(N)n2)n2nc(C)c(C)c2n1.CNc1ncccc1C(=O)N1CCC2(CC1)CC(C(C)=O)N(C)C2
InChIInChI=1S/C20H29N3O2.C18H26N4O2.C17H19N5OS.C16H21N7O.C15H20N6S/c1-15(24)18-13-20(14-22(18)4)8-10-23(11-9-20)19(25)16-6-5-7-17(12-16)21(2)3;1-13(23)15-11-18(12-21(15)3)6-9-22(10-7-18)17(24)14-5-4-8-20-16(14)19-2;1-12(23)21-7-4-8-22-14(11-21)9-13(20-22)10-18-17-19-15-5-2-3-6-16(15)24-17;1-4-7-23-10-15(19-21-23)18-16(24)17-9-13-12-8-11(2)5-6-14(12)22(3)20-13;1-4-11-7-13(17-6-5-12-8-22-15(16)19-12)21-14(18-11)9(2)10(3)20-21/h5-7,12,18H,8-11,13-14H2,1-4H3;4-5,8,15H,6-7,9-12H2,1-3H3,(H,19,20);2-3,5-6,9H,4,7-8,10-11H2,1H3,(H,18,19);5-6,8,10H,4,7,9H2,1-3H3,(H2,17,18,24);7-8,17H,4-6H2,1-3H3,(H2,16,19)
InChIKeyREIFQFQJXYVJGQ-UHFFFAOYSA-N
XLogP11.57
TPSA343.24 Ų
H-Bond Donors6
H-Bond Acceptors28
Rotatable Bonds19
Heavy Atoms119
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001659.17
LogP ≤ 511.57
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1028

Analyze 1-[2-[(1,3-benzothiazol-2-ylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone;1-[8-[3-(dimethylamino)benzoyl]-2-methyl-2,8-diazaspiro[4.5]decan-3-yl]ethanone;1-[(1,5-dimethylindazol-3-yl)methyl]-3-(1-propyltriazol-4-yl)urea;4-[2-[(5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)amino]ethyl]-1,3-thiazol-2-amine;1-[2-methyl-8-[2-(methylamino)pyridine-3-carbonyl]-2,8-diazaspiro[4.5]decan-3-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(1,3-benzothiazol-2-ylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone;1-[8-[3-(dimethylamino)benzoyl]-2-methyl-2,8-diazaspiro[4.5]decan-3-yl]ethanone;1-[(1,5-dimethylindazol-3-yl)methyl]-3-(1-propyltriazol-4-yl)urea;4-[2-[(5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)amino]ethyl]-1,3-thiazol-2-amine;1-[2-methyl-8-[2-(methylamino)pyridine-3-carbonyl]-2,8-diazaspiro[4.5]decan-3-yl]ethanone?
The IUPAC name of 1-[2-[(1,3-benzothiazol-2-ylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone;1-[8-[3-(dimethylamino)benzoyl]-2-methyl-2,8-diazaspiro[4.5]decan-3-yl]ethanone;1-[(1,5-dimethylindazol-3-yl)methyl]-3-(1-propyltriazol-4-yl)urea;4-[2-[(5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)amino]ethyl]-1,3-thiazol-2-amine;1-[2-methyl-8-[2-(methylamino)pyridine-3-carbonyl]-2,8-diazaspiro[4.5]decan-3-yl]ethanone (CID 160601448) is 1-[2-[(1,3-benzothiazol-2-ylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone;1-[8-[3-(dimethylamino)benzoyl]-2-methyl-2,8-diazaspiro[4.5]decan-3-yl]ethanone;1-[(1,5-dimethylindazol-3-yl)methyl]-3-(1-propyltriazol-4-yl)urea;4-[2-[(5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)amino]ethyl]-1,3-thiazol-2-amine;1-[2-methyl-8-[2-(methylamino)pyridine-3-carbonyl]-2,8-diazaspiro[4.5]decan-3-yl]ethanone.
What is the SMILES notation for 1-[2-[(1,3-benzothiazol-2-ylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone;1-[8-[3-(dimethylamino)benzoyl]-2-methyl-2,8-diazaspiro[4.5]decan-3-yl]ethanone;1-[(1,5-dimethylindazol-3-yl)methyl]-3-(1-propyltriazol-4-yl)urea;4-[2-[(5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)amino]ethyl]-1,3-thiazol-2-amine;1-[2-methyl-8-[2-(methylamino)pyridine-3-carbonyl]-2,8-diazaspiro[4.5]decan-3-yl]ethanone?
The canonical SMILES for 1-[2-[(1,3-benzothiazol-2-ylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone;1-[8-[3-(dimethylamino)benzoyl]-2-methyl-2,8-diazaspiro[4.5]decan-3-yl]ethanone;1-[(1,5-dimethylindazol-3-yl)methyl]-3-(1-propyltriazol-4-yl)urea;4-[2-[(5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)amino]ethyl]-1,3-thiazol-2-amine;1-[2-methyl-8-[2-(methylamino)pyridine-3-carbonyl]-2,8-diazaspiro[4.5]decan-3-yl]ethanone is CC(=O)C1CC2(CCN(C(=O)c3cccc(N(C)C)c3)CC2)CN1C.CC(=O)N1CCCn2nc(CNc3nc4ccccc4s3)cc2C1.CCCn1cc(NC(=O)NCc2nn(C)c3ccc(C)cc23)nn1.CCc1cc(NCCc2csc(N)n2)n2nc(C)c(C)c2n1.CNc1ncccc1C(=O)N1CCC2(CC1)CC(C(C)=O)N(C)C2.
What is the InChIKey of 1-[2-[(1,3-benzothiazol-2-ylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone;1-[8-[3-(dimethylamino)benzoyl]-2-methyl-2,8-diazaspiro[4.5]decan-3-yl]ethanone;1-[(1,5-dimethylindazol-3-yl)methyl]-3-(1-propyltriazol-4-yl)urea;4-[2-[(5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)amino]ethyl]-1,3-thiazol-2-amine;1-[2-methyl-8-[2-(methylamino)pyridine-3-carbonyl]-2,8-diazaspiro[4.5]decan-3-yl]ethanone?
The InChIKey is REIFQFQJXYVJGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O2.C18H26N4O2.C17H19N5OS.C16H21N7O.C15H20N6S/c1-15(24)18-13-20(14-22(18)4)8-10-23(11-9-20)19(25)16-6-5-7-17(12-16)21(2)3;1-13(23)15-11-18(12-21(15)3)6-9-22(10-7-18)17(24)14-5-4-8-20-16(14)19-2;1-12(23)21-7-4-8-22-14(11-21)9-13(20-22)10-18-17-19-15-5-2-3-6-16(15)24-17;1-4-7-23-10-15(19-21-23)18-16(24)17-9-13-12-8-11(2)5-6-14(12)22(3)20-13;1-4-11-7-13(17-6-5-12-8-22-15(16)19-12)21-14(18-11)9(2)10(3)20-21/h5-7,12,18H,8-11,13-14H2,1-4H3;4-5,8,15H,6-7,9-12H2,1-3H3,(H,19,20);2-3,5-6,9H,4,7-8,10-11H2,1H3,(H,18,19);5-6,8,10H,4,7,9H2,1-3H3,(H2,17,18,24);7-8,17H,4-6H2,1-3H3,(H2,16,19).
What are the key properties of 1-[2-[(1,3-benzothiazol-2-ylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone;1-[8-[3-(dimethylamino)benzoyl]-2-methyl-2,8-diazaspiro[4.5]decan-3-yl]ethanone;1-[(1,5-dimethylindazol-3-yl)methyl]-3-(1-propyltriazol-4-yl)urea;4-[2-[(5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)amino]ethyl]-1,3-thiazol-2-amine;1-[2-methyl-8-[2-(methylamino)pyridine-3-carbonyl]-2,8-diazaspiro[4.5]decan-3-yl]ethanone?
1-[2-[(1,3-benzothiazol-2-ylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone;1-[8-[3-(dimethylamino)benzoyl]-2-methyl-2,8-diazaspiro[4.5]decan-3-yl]ethanone;1-[(1,5-dimethylindazol-3-yl)methyl]-3-(1-propyltriazol-4-yl)urea;4-[2-[(5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)amino]ethyl]-1,3-thiazol-2-amine;1-[2-methyl-8-[2-(methylamino)pyridine-3-carbonyl]-2,8-diazaspiro[4.5]decan-3-yl]ethanone has a molecular weight of 1659.17 g/mol, XLogP of 11.57, 19 rotatable bonds, 6 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(1,3-benzothiazol-2-ylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone;1-[8-[3-(dimethylamino)benzoyl]-2-methyl-2,8-diazaspiro[4.5]decan-3-yl]ethanone;1-[(1,5-dimethylindazol-3-yl)methyl]-3-(1-propyltriazol-4-yl)urea;4-[2-[(5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)amino]ethyl]-1,3-thiazol-2-amine;1-[2-methyl-8-[2-(methylamino)pyridine-3-carbonyl]-2,8-diazaspiro[4.5]decan-3-yl]ethanone is sourced from PubChem (CID 160601448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).