2-(1,3-benzothiazol-2-yl)acetonitrile;N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(tert-butylamino)propanamide;tert-butyl 2-amino-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-(1,3-benzothiazol-2-yl)-2-[3-(tert-butylamino)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-(1,3-benzothiazol-2-yl)-2-(prop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;3-chloropropanoyl chloride;2-methylpropan-2-amine

C114H142Cl2N18O13S9 — CID 158595431

About 2-(1,3-benzothiazol-2-yl)acetonitrile;N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(tert-butylamino)propanamide;tert-butyl 2-amino-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-(1,3-benzothiazol-2-yl)-2-[3-(tert-butylamino)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-(1,3-benzothiazol-2-yl)-2-(prop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;3-chloropropanoyl chloride;2-methylpropan-2-amine

2-(1,3-benzothiazol-2-yl)acetonitrile;N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(tert-butylamino)propanamide;tert-butyl 2-amino-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-(1,3-benzothiazol-2-yl)-2-[3-(tert-butylamino)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-(1,3-benzothiazol-2-yl)-2-(prop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;3-chloropropanoyl chloride;2-methylpropan-2-amine (PubChem CID 158595431) has the molecular formula C114H142Cl2N18O13S9 and a molecular weight of 2332.01 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)acetonitrile;N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(tert-butylamino)propanamide;tert-butyl 2-amino-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-(1,3-benzothiazol-2-yl)-2-[3-(tert-butylamino)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-(1,3-benzothiazol-2-yl)-2-(prop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;3-chloropropanoyl chloride;2-methylpropan-2-amine.

Molecular Properties

• Compound Name: 2-(1,3-benzothiazol-2-yl)acetonitrile;N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(tert-butylamino)propanamide;tert-butyl 2-amino-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-(1,3-benzothiazol-2-yl)-2-[3-(tert-butylamino)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-(1,3-benzothiazol-2-yl)-2-(prop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;3-chloropropanoyl chloride;2-methylpropan-2-amine
• PubChem CID: 158595431
• Molecular Formula: C114H142Cl2N18O13S9
• Molecular Weight: 2332.01 g/mol
• Exact Mass: 2328.79
• IUPAC Name: 2-(1,3-benzothiazol-2-yl)acetonitrile;N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(tert-butylamino)propanamide;tert-butyl 2-amino-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-(1,3-benzothiazol-2-yl)-2-[3-(tert-butylamino)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-(1,3-benzothiazol-2-yl)-2-(prop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;3-chloropropanoyl chloride;2-methylpropan-2-amine
• SMILES: C=CC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CCN(C(=O)OC(C)(C)C)C2.CC(C)(C)N.CC(C)(C)NCCC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CCN(C(=O)OC(C)(C)C)C2.CC(C)(C)NCCC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CCNC2.CC(C)(C)OC(=O)N1CCC(=O)CC1.CC(C)(C)OC(=O)N1CCc2c(sc(N)c2-c2nc3ccccc3s2)C1.N#CCc1nc2ccccc2s1.O=C(Cl)CCCl
• InChI: InChI=1S/C26H34N4O3S2.C22H23N3O3S2.C21H26N4OS2.C19H21N3O2S2.C10H17NO3.C9H6N2S.C4H11N.C3H4Cl2O/c1-25(2,3)27-13-11-20(31)29-23-21(22-28-17-9-7-8-10-18(17)34-22)16-12-14-30(15-19(16)35-23)24(32)33-26(4,5)6;1-5-17(26)24-20-18(19-23-14-8-6-7-9-15(14)29-19)13-10-11-25(12-16(13)30-20)21(27)28-22(2,3)4;1-21(2,3)23-11-9-17(26)25-20-18(13-8-10-22-12-16(13)28-20)19-24-14-6-4-5-7-15(14)27-19;1-19(2,3)24-18(23)22-9-8-11-14(10-22)25-16(20)15(11)17-21-12-6-4-5-7-13(12)26-17;1-10(2,3)14-9(13)11-6-4-8(12)5-7-11;10-6-5-9-11-7-3-1-2-4-8(7)12-9;1-4(2,3)5;4-2-1-3(5)6/h7-10,27H,11-15H2,1-6H3,(H,29,31);5-9H,1,10-12H2,2-4H3,(H,24,26);4-7,22-23H,8-12H2,1-3H3,(H,25,26);4-7H,8-10,20H2,1-3H3;4-7H2,1-3H3;1-4H,5H2;5H2,1-3H3;1-2H2
• InChIKey: HUYUWVHGXQPXDA-UHFFFAOYSA-N
• XLogP: 26.84
• TPSA: 415.97 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 33
• Rotatable Bonds: 17
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2332.01
LogP ≤ 5	26.84
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yl)acetonitrile;N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(tert-butylamino)propanamide;tert-butyl 2-amino-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-(1,3-benzothiazol-2-yl)-2-[3-(tert-butylamino)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-(1,3-benzothiazol-2-yl)-2-(prop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;3-chloropropanoyl chloride;2-methylpropan-2-amine?

The IUPAC name of 2-(1,3-benzothiazol-2-yl)acetonitrile;N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(tert-butylamino)propanamide;tert-butyl 2-amino-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-(1,3-benzothiazol-2-yl)-2-[3-(tert-butylamino)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-(1,3-benzothiazol-2-yl)-2-(prop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;3-chloropropanoyl chloride;2-methylpropan-2-amine (CID 158595431) is 2-(1,3-benzothiazol-2-yl)acetonitrile;N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(tert-butylamino)propanamide;tert-butyl 2-amino-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-(1,3-benzothiazol-2-yl)-2-[3-(tert-butylamino)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-(1,3-benzothiazol-2-yl)-2-(prop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;3-chloropropanoyl chloride;2-methylpropan-2-amine.

What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)acetonitrile;N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(tert-butylamino)propanamide;tert-butyl 2-amino-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-(1,3-benzothiazol-2-yl)-2-[3-(tert-butylamino)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-(1,3-benzothiazol-2-yl)-2-(prop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;3-chloropropanoyl chloride;2-methylpropan-2-amine?

The canonical SMILES for 2-(1,3-benzothiazol-2-yl)acetonitrile;N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(tert-butylamino)propanamide;tert-butyl 2-amino-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-(1,3-benzothiazol-2-yl)-2-[3-(tert-butylamino)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-(1,3-benzothiazol-2-yl)-2-(prop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;3-chloropropanoyl chloride;2-methylpropan-2-amine is C=CC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CCN(C(=O)OC(C)(C)C)C2.CC(C)(C)N.CC(C)(C)NCCC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CCN(C(=O)OC(C)(C)C)C2.CC(C)(C)NCCC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CCNC2.CC(C)(C)OC(=O)N1CCC(=O)CC1.CC(C)(C)OC(=O)N1CCc2c(sc(N)c2-c2nc3ccccc3s2)C1.N#CCc1nc2ccccc2s1.O=C(Cl)CCCl.

What is the InChIKey of 2-(1,3-benzothiazol-2-yl)acetonitrile;N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(tert-butylamino)propanamide;tert-butyl 2-amino-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-(1,3-benzothiazol-2-yl)-2-[3-(tert-butylamino)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-(1,3-benzothiazol-2-yl)-2-(prop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;3-chloropropanoyl chloride;2-methylpropan-2-amine?

The InChIKey is HUYUWVHGXQPXDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O3S2.C22H23N3O3S2.C21H26N4OS2.C19H21N3O2S2.C10H17NO3.C9H6N2S.C4H11N.C3H4Cl2O/c1-25(2,3)27-13-11-20(31)29-23-21(22-28-17-9-7-8-10-18(17)34-22)16-12-14-30(15-19(16)35-23)24(32)33-26(4,5)6;1-5-17(26)24-20-18(19-23-14-8-6-7-9-15(14)29-19)13-10-11-25(12-16(13)30-20)21(27)28-22(2,3)4;1-21(2,3)23-11-9-17(26)25-20-18(13-8-10-22-12-16(13)28-20)19-24-14-6-4-5-7-15(14)27-19;1-19(2,3)24-18(23)22-9-8-11-14(10-22)25-16(20)15(11)17-21-12-6-4-5-7-13(12)26-17;1-10(2,3)14-9(13)11-6-4-8(12)5-7-11;10-6-5-9-11-7-3-1-2-4-8(7)12-9;1-4(2,3)5;4-2-1-3(5)6/h7-10,27H,11-15H2,1-6H3,(H,29,31);5-9H,1,10-12H2,2-4H3,(H,24,26);4-7,22-23H,8-12H2,1-3H3,(H,25,26);4-7H,8-10,20H2,1-3H3;4-7H2,1-3H3;1-4H,5H2;5H2,1-3H3;1-2H2.

What are the key properties of 2-(1,3-benzothiazol-2-yl)acetonitrile;N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(tert-butylamino)propanamide;tert-butyl 2-amino-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-(1,3-benzothiazol-2-yl)-2-[3-(tert-butylamino)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-(1,3-benzothiazol-2-yl)-2-(prop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;3-chloropropanoyl chloride;2-methylpropan-2-amine?

2-(1,3-benzothiazol-2-yl)acetonitrile;N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(tert-butylamino)propanamide;tert-butyl 2-amino-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-(1,3-benzothiazol-2-yl)-2-[3-(tert-butylamino)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-(1,3-benzothiazol-2-yl)-2-(prop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;3-chloropropanoyl chloride;2-methylpropan-2-amine has a molecular weight of 2332.01 g/mol, XLogP of 26.84, 17 rotatable bonds, 8 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,3-benzothiazol-2-yl)acetonitrile;N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(tert-butylamino)propanamide;tert-butyl 2-amino-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-(1,3-benzothiazol-2-yl)-2-[3-(tert-butylamino)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-(1,3-benzothiazol-2-yl)-2-(prop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;3-chloropropanoyl chloride;2-methylpropan-2-amine is sourced from PubChem (CID 158595431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).