4-(azepan-1-ylsulfonyl)-N-[3-(1,3-benzothiazol-2-yl)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]benzamide

C34H34N4O3S3 — CID 3395062

About 4-(azepan-1-ylsulfonyl)-N-[3-(1,3-benzothiazol-2-yl)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]benzamide

4-(azepan-1-ylsulfonyl)-N-[3-(1,3-benzothiazol-2-yl)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]benzamide (PubChem CID 3395062) has the molecular formula C34H34N4O3S3 and a molecular weight of 642.87 g/mol. Its IUPAC name is 4-(azepan-1-ylsulfonyl)-N-[3-(1,3-benzothiazol-2-yl)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-(azepan-1-ylsulfonyl)-N-[3-(1,3-benzothiazol-2-yl)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]benzamide
• PubChem CID: 3395062
• Molecular Formula: C34H34N4O3S3
• Molecular Weight: 642.87 g/mol
• Exact Mass: 642.18
• IUPAC Name: 4-(azepan-1-ylsulfonyl)-N-[3-(1,3-benzothiazol-2-yl)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]benzamide
• SMILES: O=C(Nc1sc2c(c1-c1nc3ccccc3s1)CCN(Cc1ccccc1)C2)c1ccc(S(=O)(=O)N2CCCCCC2)cc1
• InChI: InChI=1S/C34H34N4O3S3/c39-32(25-14-16-26(17-15-25)44(40,41)38-19-8-1-2-9-20-38)36-34-31(33-35-28-12-6-7-13-29(28)42-33)27-18-21-37(23-30(27)43-34)22-24-10-4-3-5-11-24/h3-7,10-17H,1-2,8-9,18-23H2,(H,36,39)
• InChIKey: FYRBHQLTLNODQL-UHFFFAOYSA-N
• XLogP: 7.40
• TPSA: 82.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.87
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-ylsulfonyl)-N-[3-(1,3-benzothiazol-2-yl)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]benzamide?

The IUPAC name of 4-(azepan-1-ylsulfonyl)-N-[3-(1,3-benzothiazol-2-yl)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]benzamide (CID 3395062) is 4-(azepan-1-ylsulfonyl)-N-[3-(1,3-benzothiazol-2-yl)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]benzamide.

What is the SMILES notation for 4-(azepan-1-ylsulfonyl)-N-[3-(1,3-benzothiazol-2-yl)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]benzamide?

The canonical SMILES for 4-(azepan-1-ylsulfonyl)-N-[3-(1,3-benzothiazol-2-yl)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]benzamide is O=C(Nc1sc2c(c1-c1nc3ccccc3s1)CCN(Cc1ccccc1)C2)c1ccc(S(=O)(=O)N2CCCCCC2)cc1.

What is the InChIKey of 4-(azepan-1-ylsulfonyl)-N-[3-(1,3-benzothiazol-2-yl)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]benzamide?

The InChIKey is FYRBHQLTLNODQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N4O3S3/c39-32(25-14-16-26(17-15-25)44(40,41)38-19-8-1-2-9-20-38)36-34-31(33-35-28-12-6-7-13-29(28)42-33)27-18-21-37(23-30(27)43-34)22-24-10-4-3-5-11-24/h3-7,10-17H,1-2,8-9,18-23H2,(H,36,39).

What are the key properties of 4-(azepan-1-ylsulfonyl)-N-[3-(1,3-benzothiazol-2-yl)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]benzamide?

4-(azepan-1-ylsulfonyl)-N-[3-(1,3-benzothiazol-2-yl)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]benzamide has a molecular weight of 642.87 g/mol, XLogP of 7.40, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(azepan-1-ylsulfonyl)-N-[3-(1,3-benzothiazol-2-yl)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]benzamide is sourced from PubChem (CID 3395062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).