2-(1,3-benzothiazol-2-yl)acetonitrile;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

C42H52N6O5S3 — CID 157390039

About 2-(1,3-benzothiazol-2-yl)acetonitrile;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;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 157390039) has the molecular formula C42H52N6O5S3 and a molecular weight of 817.12 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)acetonitrile;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;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: 157390039
• Molecular Formula: C42H52N6O5S3
• Molecular Weight: 817.12 g/mol
• Exact Mass: 816.32
• IUPAC Name: 2-(1,3-benzothiazol-2-yl)acetonitrile;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: 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/C21H25N3O2S2.C12H21NO3.C9H6N2S/c1-11-10-13-16(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;1-8-6-10(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/h6-9,11-12H,10,22H2,1-5H3;8-9H,6-7H2,1-5H3;1-4H,5H2/t11-,12+;8-,9+;/m1../s1
• InChIKey: BLWYAAHLUINVLU-YJIRGXGYSA-N
• XLogP: 10.58
• TPSA: 151.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 2
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	817.12
LogP ≤ 5	10.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yl)acetonitrile;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;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 157390039) is 2-(1,3-benzothiazol-2-yl)acetonitrile;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;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;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 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;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 BLWYAAHLUINVLU-YJIRGXGYSA-N. The full InChI is InChI=1S/C21H25N3O2S2.C12H21NO3.C9H6N2S/c1-11-10-13-16(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;1-8-6-10(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/h6-9,11-12H,10,22H2,1-5H3;8-9H,6-7H2,1-5H3;1-4H,5H2/t11-,12+;8-,9+;/m1../s1.

What are the key properties of 2-(1,3-benzothiazol-2-yl)acetonitrile;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;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 817.12 g/mol, XLogP of 10.58, 2 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,3-benzothiazol-2-yl)acetonitrile;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 157390039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).