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

C30H34N4O3S3 — CID 4179005

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

4-(azepan-1-ylsulfonyl)-N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]benzamide (PubChem CID 4179005) has the molecular formula C30H34N4O3S3 and a molecular weight of 594.83 g/mol. Its IUPAC name is 4-(azepan-1-ylsulfonyl)-N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-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-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]benzamide
• PubChem CID: 4179005
• Molecular Formula: C30H34N4O3S3
• Molecular Weight: 594.83 g/mol
• Exact Mass: 594.18
• IUPAC Name: 4-(azepan-1-ylsulfonyl)-N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]benzamide
• SMILES: CC(C)N1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCCCCC4)cc3)c2-c2nc3ccccc3s2)C1
• InChI: InChI=1S/C30H34N4O3S3/c1-20(2)33-18-15-23-26(19-33)39-30(27(23)29-31-24-9-5-6-10-25(24)38-29)32-28(35)21-11-13-22(14-12-21)40(36,37)34-16-7-3-4-8-17-34/h5-6,9-14,20H,3-4,7-8,15-19H2,1-2H3,(H,32,35)
• InChIKey: GHHBEVKIOHSHRK-UHFFFAOYSA-N
• XLogP: 6.61
• TPSA: 82.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.83
LogP ≤ 5	6.61
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-propan-2-yl-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-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]benzamide (CID 4179005) is 4-(azepan-1-ylsulfonyl)-N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-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-propan-2-yl-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-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]benzamide is CC(C)N1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCCCCC4)cc3)c2-c2nc3ccccc3s2)C1.

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

The InChIKey is GHHBEVKIOHSHRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O3S3/c1-20(2)33-18-15-23-26(19-33)39-30(27(23)29-31-24-9-5-6-10-25(24)38-29)32-28(35)21-11-13-22(14-12-21)40(36,37)34-16-7-3-4-8-17-34/h5-6,9-14,20H,3-4,7-8,15-19H2,1-2H3,(H,32,35).

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

4-(azepan-1-ylsulfonyl)-N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]benzamide has a molecular weight of 594.83 g/mol, XLogP of 6.61, 6 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-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]benzamide is sourced from PubChem (CID 4179005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).