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

C25H31FN2O2S — CID 2283963

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

N-[(6S)-6-tert-butyl-3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-fluorobenzamide (PubChem CID 2283963) has the molecular formula C25H31FN2O2S and a molecular weight of 442.60 g/mol. Its IUPAC name is N-[(6S)-6-tert-butyl-3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-fluorobenzamide.

Molecular Properties

• Compound Name: N-[(6S)-6-tert-butyl-3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-fluorobenzamide
• PubChem CID: 2283963
• Molecular Formula: C25H31FN2O2S
• Molecular Weight: 442.60 g/mol
• Exact Mass: 442.21
• IUPAC Name: N-[(6S)-6-tert-butyl-3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-fluorobenzamide
• SMILES: CC(C)(C)[C@H]1CCc2c(sc(NC(=O)c3ccc(F)cc3)c2C(=O)N2CCCCC2)C1
• InChI: InChI=1S/C25H31FN2O2S/c1-25(2,3)17-9-12-19-20(15-17)31-23(21(19)24(30)28-13-5-4-6-14-28)27-22(29)16-7-10-18(26)11-8-16/h7-8,10-11,17H,4-6,9,12-15H2,1-3H3,(H,27,29)/t17-/m0/s1
• InChIKey: SFRMKZKTEDBWKD-KRWDZBQOSA-N
• XLogP: 5.92
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.60
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of N-[(6S)-6-tert-butyl-3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-fluorobenzamide (CID 2283963) is N-[(6S)-6-tert-butyl-3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-fluorobenzamide.

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

The canonical SMILES for N-[(6S)-6-tert-butyl-3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-fluorobenzamide is CC(C)(C)[C@H]1CCc2c(sc(NC(=O)c3ccc(F)cc3)c2C(=O)N2CCCCC2)C1.

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

The InChIKey is SFRMKZKTEDBWKD-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H31FN2O2S/c1-25(2,3)17-9-12-19-20(15-17)31-23(21(19)24(30)28-13-5-4-6-14-28)27-22(29)16-7-10-18(26)11-8-16/h7-8,10-11,17H,4-6,9,12-15H2,1-3H3,(H,27,29)/t17-/m0/s1.

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

N-[(6S)-6-tert-butyl-3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-fluorobenzamide has a molecular weight of 442.60 g/mol, XLogP of 5.92, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(6S)-6-tert-butyl-3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-fluorobenzamide is sourced from PubChem (CID 2283963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).