N-[(6S)-3-(4-benzylpiperazine-1-carbonyl)-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide

C31H37N3O2S — CID 92849193

About N-[(6S)-3-(4-benzylpiperazine-1-carbonyl)-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide

N-[(6S)-3-(4-benzylpiperazine-1-carbonyl)-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide (PubChem CID 92849193) has the molecular formula C31H37N3O2S and a molecular weight of 515.72 g/mol. Its IUPAC name is N-[(6S)-3-(4-benzylpiperazine-1-carbonyl)-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(6S)-3-(4-benzylpiperazine-1-carbonyl)-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide
• PubChem CID: 92849193
• Molecular Formula: C31H37N3O2S
• Molecular Weight: 515.72 g/mol
• Exact Mass: 515.26
• IUPAC Name: N-[(6S)-3-(4-benzylpiperazine-1-carbonyl)-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide
• SMILES: CC(C)(C)[C@H]1CCc2c(sc(NC(=O)c3ccccc3)c2C(=O)N2CCN(Cc3ccccc3)CC2)C1
• InChI: InChI=1S/C31H37N3O2S/c1-31(2,3)24-14-15-25-26(20-24)37-29(32-28(35)23-12-8-5-9-13-23)27(25)30(36)34-18-16-33(17-19-34)21-22-10-6-4-7-11-22/h4-13,24H,14-21H2,1-3H3,(H,32,35)/t24-/m0/s1
• InChIKey: VXSJBXCIUVOBQN-DEOSSOPVSA-N
• XLogP: 6.11
• TPSA: 52.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.72
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(6S)-3-(4-benzylpiperazine-1-carbonyl)-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide?

The IUPAC name of N-[(6S)-3-(4-benzylpiperazine-1-carbonyl)-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide (CID 92849193) is N-[(6S)-3-(4-benzylpiperazine-1-carbonyl)-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide.

What is the SMILES notation for N-[(6S)-3-(4-benzylpiperazine-1-carbonyl)-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide?

The canonical SMILES for N-[(6S)-3-(4-benzylpiperazine-1-carbonyl)-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide is CC(C)(C)[C@H]1CCc2c(sc(NC(=O)c3ccccc3)c2C(=O)N2CCN(Cc3ccccc3)CC2)C1.

What is the InChIKey of N-[(6S)-3-(4-benzylpiperazine-1-carbonyl)-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide?

The InChIKey is VXSJBXCIUVOBQN-DEOSSOPVSA-N. The full InChI is InChI=1S/C31H37N3O2S/c1-31(2,3)24-14-15-25-26(20-24)37-29(32-28(35)23-12-8-5-9-13-23)27(25)30(36)34-18-16-33(17-19-34)21-22-10-6-4-7-11-22/h4-13,24H,14-21H2,1-3H3,(H,32,35)/t24-/m0/s1.

What are the key properties of N-[(6S)-3-(4-benzylpiperazine-1-carbonyl)-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide?

N-[(6S)-3-(4-benzylpiperazine-1-carbonyl)-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide has a molecular weight of 515.72 g/mol, XLogP of 6.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(6S)-3-(4-benzylpiperazine-1-carbonyl)-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide is sourced from PubChem (CID 92849193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).