2-(1,3-benzothiazol-2-yl)acetonitrile;N-[(5R,7S)-3-(1,3-benzothiazol-2-yl)-5,7-dimethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]acetamide;tert-butyl (5R,7S)-2-acetamido-3-(1,3-benzothiazol-2-yl)-5,7-dimethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl (5R,7S)-2-amino-3-(1,3-benzothiazol-2-yl)-5,7-dimethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl (2S,6R)-2,6-dimethyl-4-oxopiperidine-1-carboxylate

C83H98N12O9S7 — CID 158480276

About 2-(1,3-benzothiazol-2-yl)acetonitrile;N-[(5R,7S)-3-(1,3-benzothiazol-2-yl)-5,7-dimethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]acetamide;tert-butyl (5R,7S)-2-acetamido-3-(1,3-benzothiazol-2-yl)-5,7-dimethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl (5R,7S)-2-amino-3-(1,3-benzothiazol-2-yl)-5,7-dimethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl (2S,6R)-2,6-dimethyl-4-oxopiperidine-1-carboxylate

2-(1,3-benzothiazol-2-yl)acetonitrile;N-[(5R,7S)-3-(1,3-benzothiazol-2-yl)-5,7-dimethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]acetamide;tert-butyl (5R,7S)-2-acetamido-3-(1,3-benzothiazol-2-yl)-5,7-dimethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl (5R,7S)-2-amino-3-(1,3-benzothiazol-2-yl)-5,7-dimethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl (2S,6R)-2,6-dimethyl-4-oxopiperidine-1-carboxylate (PubChem CID 158480276) has the molecular formula C83H98N12O9S7 and a molecular weight of 1632.24 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)acetonitrile;N-[(5R,7S)-3-(1,3-benzothiazol-2-yl)-5,7-dimethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]acetamide;tert-butyl (5R,7S)-2-acetamido-3-(1,3-benzothiazol-2-yl)-5,7-dimethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl (5R,7S)-2-amino-3-(1,3-benzothiazol-2-yl)-5,7-dimethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl (2S,6R)-2,6-dimethyl-4-oxopiperidine-1-carboxylate.

Molecular Properties

• Compound Name: 2-(1,3-benzothiazol-2-yl)acetonitrile;N-[(5R,7S)-3-(1,3-benzothiazol-2-yl)-5,7-dimethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]acetamide;tert-butyl (5R,7S)-2-acetamido-3-(1,3-benzothiazol-2-yl)-5,7-dimethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl (5R,7S)-2-amino-3-(1,3-benzothiazol-2-yl)-5,7-dimethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl (2S,6R)-2,6-dimethyl-4-oxopiperidine-1-carboxylate
• PubChem CID: 158480276
• Molecular Formula: C83H98N12O9S7
• Molecular Weight: 1632.24 g/mol
• Exact Mass: 1630.56
• IUPAC Name: 2-(1,3-benzothiazol-2-yl)acetonitrile;N-[(5R,7S)-3-(1,3-benzothiazol-2-yl)-5,7-dimethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]acetamide;tert-butyl (5R,7S)-2-acetamido-3-(1,3-benzothiazol-2-yl)-5,7-dimethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl (5R,7S)-2-amino-3-(1,3-benzothiazol-2-yl)-5,7-dimethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl (2S,6R)-2,6-dimethyl-4-oxopiperidine-1-carboxylate
• SMILES: CC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)C[C@@H](C)N(C(=O)OC(C)(C)C)[C@H]2C.CC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)C[C@@H](C)N[C@H]2C.C[C@@H]1CC(=O)C[C@H](C)N1C(=O)OC(C)(C)C.C[C@@H]1Cc2c(sc(N)c2-c2nc3ccccc3s2)[C@H](C)N1C(=O)OC(C)(C)C.N#CCc1nc2ccccc2s1
• InChI: InChI=1S/C23H27N3O3S2.C21H25N3O2S2.C18H19N3OS2.C12H21NO3.C9H6N2S/c1-12-11-15-18(21-25-16-9-7-8-10-17(16)30-21)20(24-14(3)27)31-19(15)13(2)26(12)22(28)29-23(4,5)6;1-11-10-13-16(19-23-14-8-6-7-9-15(14)27-19)18(22)28-17(13)12(2)24(11)20(25)26-21(3,4)5;1-9-8-12-15(18-21-13-6-4-5-7-14(13)23-18)17(20-11(3)22)24-16(12)10(2)19-9;1-8-6-10(14)7-9(2)13(8)11(15)16-12(3,4)5;10-6-5-9-11-7-3-1-2-4-8(7)12-9/h7-10,12-13H,11H2,1-6H3,(H,24,27);6-9,11-12H,10,22H2,1-5H3;4-7,9-10,19H,8H2,1-3H3,(H,20,22);8-9H,6-7H2,1-5H3;1-4H,5H2/t12-,13+;11-,12+;9-,10+;8-,9+;/m111../s1
• InChIKey: HHLBZRWJWZKTKH-GENOMENBSA-N
• XLogP: 21.38
• TPSA: 277.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 23
• Rotatable Bonds: 6
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1632.24
LogP ≤ 5	21.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yl)acetonitrile;N-[(5R,7S)-3-(1,3-benzothiazol-2-yl)-5,7-dimethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]acetamide;tert-butyl (5R,7S)-2-acetamido-3-(1,3-benzothiazol-2-yl)-5,7-dimethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl (5R,7S)-2-amino-3-(1,3-benzothiazol-2-yl)-5,7-dimethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl (2S,6R)-2,6-dimethyl-4-oxopiperidine-1-carboxylate?

The IUPAC name of 2-(1,3-benzothiazol-2-yl)acetonitrile;N-[(5R,7S)-3-(1,3-benzothiazol-2-yl)-5,7-dimethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]acetamide;tert-butyl (5R,7S)-2-acetamido-3-(1,3-benzothiazol-2-yl)-5,7-dimethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl (5R,7S)-2-amino-3-(1,3-benzothiazol-2-yl)-5,7-dimethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl (2S,6R)-2,6-dimethyl-4-oxopiperidine-1-carboxylate (CID 158480276) is 2-(1,3-benzothiazol-2-yl)acetonitrile;N-[(5R,7S)-3-(1,3-benzothiazol-2-yl)-5,7-dimethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]acetamide;tert-butyl (5R,7S)-2-acetamido-3-(1,3-benzothiazol-2-yl)-5,7-dimethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl (5R,7S)-2-amino-3-(1,3-benzothiazol-2-yl)-5,7-dimethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl (2S,6R)-2,6-dimethyl-4-oxopiperidine-1-carboxylate.

What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)acetonitrile;N-[(5R,7S)-3-(1,3-benzothiazol-2-yl)-5,7-dimethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]acetamide;tert-butyl (5R,7S)-2-acetamido-3-(1,3-benzothiazol-2-yl)-5,7-dimethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl (5R,7S)-2-amino-3-(1,3-benzothiazol-2-yl)-5,7-dimethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl (2S,6R)-2,6-dimethyl-4-oxopiperidine-1-carboxylate?

The canonical SMILES for 2-(1,3-benzothiazol-2-yl)acetonitrile;N-[(5R,7S)-3-(1,3-benzothiazol-2-yl)-5,7-dimethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]acetamide;tert-butyl (5R,7S)-2-acetamido-3-(1,3-benzothiazol-2-yl)-5,7-dimethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl (5R,7S)-2-amino-3-(1,3-benzothiazol-2-yl)-5,7-dimethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl (2S,6R)-2,6-dimethyl-4-oxopiperidine-1-carboxylate is CC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)C[C@@H](C)N(C(=O)OC(C)(C)C)[C@H]2C.CC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)C[C@@H](C)N[C@H]2C.C[C@@H]1CC(=O)C[C@H](C)N1C(=O)OC(C)(C)C.C[C@@H]1Cc2c(sc(N)c2-c2nc3ccccc3s2)[C@H](C)N1C(=O)OC(C)(C)C.N#CCc1nc2ccccc2s1.

What is the InChIKey of 2-(1,3-benzothiazol-2-yl)acetonitrile;N-[(5R,7S)-3-(1,3-benzothiazol-2-yl)-5,7-dimethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]acetamide;tert-butyl (5R,7S)-2-acetamido-3-(1,3-benzothiazol-2-yl)-5,7-dimethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl (5R,7S)-2-amino-3-(1,3-benzothiazol-2-yl)-5,7-dimethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl (2S,6R)-2,6-dimethyl-4-oxopiperidine-1-carboxylate?

The InChIKey is HHLBZRWJWZKTKH-GENOMENBSA-N. The full InChI is InChI=1S/C23H27N3O3S2.C21H25N3O2S2.C18H19N3OS2.C12H21NO3.C9H6N2S/c1-12-11-15-18(21-25-16-9-7-8-10-17(16)30-21)20(24-14(3)27)31-19(15)13(2)26(12)22(28)29-23(4,5)6;1-11-10-13-16(19-23-14-8-6-7-9-15(14)27-19)18(22)28-17(13)12(2)24(11)20(25)26-21(3,4)5;1-9-8-12-15(18-21-13-6-4-5-7-14(13)23-18)17(20-11(3)22)24-16(12)10(2)19-9;1-8-6-10(14)7-9(2)13(8)11(15)16-12(3,4)5;10-6-5-9-11-7-3-1-2-4-8(7)12-9/h7-10,12-13H,11H2,1-6H3,(H,24,27);6-9,11-12H,10,22H2,1-5H3;4-7,9-10,19H,8H2,1-3H3,(H,20,22);8-9H,6-7H2,1-5H3;1-4H,5H2/t12-,13+;11-,12+;9-,10+;8-,9+;/m111../s1.

What are the key properties of 2-(1,3-benzothiazol-2-yl)acetonitrile;N-[(5R,7S)-3-(1,3-benzothiazol-2-yl)-5,7-dimethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]acetamide;tert-butyl (5R,7S)-2-acetamido-3-(1,3-benzothiazol-2-yl)-5,7-dimethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl (5R,7S)-2-amino-3-(1,3-benzothiazol-2-yl)-5,7-dimethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl (2S,6R)-2,6-dimethyl-4-oxopiperidine-1-carboxylate?

2-(1,3-benzothiazol-2-yl)acetonitrile;N-[(5R,7S)-3-(1,3-benzothiazol-2-yl)-5,7-dimethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]acetamide;tert-butyl (5R,7S)-2-acetamido-3-(1,3-benzothiazol-2-yl)-5,7-dimethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl (5R,7S)-2-amino-3-(1,3-benzothiazol-2-yl)-5,7-dimethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl (2S,6R)-2,6-dimethyl-4-oxopiperidine-1-carboxylate has a molecular weight of 1632.24 g/mol, XLogP of 21.38, 6 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,3-benzothiazol-2-yl)acetonitrile;N-[(5R,7S)-3-(1,3-benzothiazol-2-yl)-5,7-dimethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]acetamide;tert-butyl (5R,7S)-2-acetamido-3-(1,3-benzothiazol-2-yl)-5,7-dimethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl (5R,7S)-2-amino-3-(1,3-benzothiazol-2-yl)-5,7-dimethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl (2S,6R)-2,6-dimethyl-4-oxopiperidine-1-carboxylate is sourced from PubChem (CID 158480276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).