N-(4-ethylphenyl)-4-[2-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-1,4-diazepane-1-carboxamide

C29H33FN4O2S — CID 46074976

About N-(4-ethylphenyl)-4-[2-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-1,4-diazepane-1-carboxamide

N-(4-ethylphenyl)-4-[2-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-1,4-diazepane-1-carboxamide (PubChem CID 46074976) has the molecular formula C29H33FN4O2S and a molecular weight of 520.67 g/mol. Its IUPAC name is N-(4-ethylphenyl)-4-[2-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-1,4-diazepane-1-carboxamide.

Molecular Properties

• Compound Name: N-(4-ethylphenyl)-4-[2-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-1,4-diazepane-1-carboxamide
• PubChem CID: 46074976
• Molecular Formula: C29H33FN4O2S
• Molecular Weight: 520.67 g/mol
• Exact Mass: 520.23
• IUPAC Name: N-(4-ethylphenyl)-4-[2-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-1,4-diazepane-1-carboxamide
• SMILES: CCc1ccc(NC(=O)N2CCCN(C(=O)CN3CCc4sccc4C3c3cccc(F)c3)CC2)cc1
• InChI: InChI=1S/C29H33FN4O2S/c1-2-21-7-9-24(10-8-21)31-29(36)33-14-4-13-32(16-17-33)27(35)20-34-15-11-26-25(12-18-37-26)28(34)22-5-3-6-23(30)19-22/h3,5-10,12,18-19,28H,2,4,11,13-17,20H2,1H3,(H,31,36)
• InChIKey: LHWKMBZYLYKCAV-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 55.89 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	520.67
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-(4-ethylphenyl)-4-[2-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-1,4-diazepane-1-carboxamide?

The IUPAC name of N-(4-ethylphenyl)-4-[2-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-1,4-diazepane-1-carboxamide (CID 46074976) is N-(4-ethylphenyl)-4-[2-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-1,4-diazepane-1-carboxamide.

What is the SMILES notation for N-(4-ethylphenyl)-4-[2-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-1,4-diazepane-1-carboxamide?

The canonical SMILES for N-(4-ethylphenyl)-4-[2-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-1,4-diazepane-1-carboxamide is CCc1ccc(NC(=O)N2CCCN(C(=O)CN3CCc4sccc4C3c3cccc(F)c3)CC2)cc1.

What is the InChIKey of N-(4-ethylphenyl)-4-[2-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-1,4-diazepane-1-carboxamide?

The InChIKey is LHWKMBZYLYKCAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN4O2S/c1-2-21-7-9-24(10-8-21)31-29(36)33-14-4-13-32(16-17-33)27(35)20-34-15-11-26-25(12-18-37-26)28(34)22-5-3-6-23(30)19-22/h3,5-10,12,18-19,28H,2,4,11,13-17,20H2,1H3,(H,31,36).

What are the key properties of N-(4-ethylphenyl)-4-[2-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-1,4-diazepane-1-carboxamide?

N-(4-ethylphenyl)-4-[2-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-1,4-diazepane-1-carboxamide has a molecular weight of 520.67 g/mol, XLogP of 5.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-ethylphenyl)-4-[2-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 46074976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).