(2S)-4-[3-[(4R)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoyl]-2-methyl-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide

C31H37FN4O2S — CID 99731928

About (2S)-4-[3-[(4R)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoyl]-2-methyl-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide

(2S)-4-[3-[(4R)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoyl]-2-methyl-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide (PubChem CID 99731928) has the molecular formula C31H37FN4O2S and a molecular weight of 548.73 g/mol. Its IUPAC name is (2S)-4-[3-[(4R)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoyl]-2-methyl-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide.

Molecular Properties

• Compound Name: (2S)-4-[3-[(4R)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoyl]-2-methyl-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide
• PubChem CID: 99731928
• Molecular Formula: C31H37FN4O2S
• Molecular Weight: 548.73 g/mol
• Exact Mass: 548.26
• IUPAC Name: (2S)-4-[3-[(4R)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoyl]-2-methyl-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide
• SMILES: CC(C)c1ccc(NC(=O)N2CCN(C(=O)CCN3CCc4sccc4[C@H]3c3cccc(F)c3)C[C@@H]2C)cc1
• InChI: InChI=1S/C31H37FN4O2S/c1-21(2)23-7-9-26(10-8-23)33-31(38)36-17-16-35(20-22(36)3)29(37)12-15-34-14-11-28-27(13-18-39-28)30(34)24-5-4-6-25(32)19-24/h4-10,13,18-19,21-22,30H,11-12,14-17,20H2,1-3H3,(H,33,38)/t22-,30+/m0/s1
• InChIKey: FCXWUYCGGPJHNB-SMSORMJASA-N
• XLogP: 6.11
• TPSA: 55.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.73
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[3-[(4R)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoyl]-2-methyl-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide?

The IUPAC name of (2S)-4-[3-[(4R)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoyl]-2-methyl-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide (CID 99731928) is (2S)-4-[3-[(4R)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoyl]-2-methyl-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide.

What is the SMILES notation for (2S)-4-[3-[(4R)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoyl]-2-methyl-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide?

The canonical SMILES for (2S)-4-[3-[(4R)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoyl]-2-methyl-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide is CC(C)c1ccc(NC(=O)N2CCN(C(=O)CCN3CCc4sccc4[C@H]3c3cccc(F)c3)C[C@@H]2C)cc1.

What is the InChIKey of (2S)-4-[3-[(4R)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoyl]-2-methyl-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide?

The InChIKey is FCXWUYCGGPJHNB-SMSORMJASA-N. The full InChI is InChI=1S/C31H37FN4O2S/c1-21(2)23-7-9-26(10-8-23)33-31(38)36-17-16-35(20-22(36)3)29(37)12-15-34-14-11-28-27(13-18-39-28)30(34)24-5-4-6-25(32)19-24/h4-10,13,18-19,21-22,30H,11-12,14-17,20H2,1-3H3,(H,33,38)/t22-,30+/m0/s1.

What are the key properties of (2S)-4-[3-[(4R)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoyl]-2-methyl-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide?

(2S)-4-[3-[(4R)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoyl]-2-methyl-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide has a molecular weight of 548.73 g/mol, XLogP of 6.11, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-[3-[(4R)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoyl]-2-methyl-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 99731928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).