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

C28H31FN4O2S — CID 98637873

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

(2R)-4-[2-[(4R)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-2-methyl-N-(2-methylphenyl)piperazine-1-carboxamide (PubChem CID 98637873) has the molecular formula C28H31FN4O2S and a molecular weight of 506.65 g/mol. Its IUPAC name is (2R)-4-[2-[(4R)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-2-methyl-N-(2-methylphenyl)piperazine-1-carboxamide.

Molecular Properties

• Compound Name: (2R)-4-[2-[(4R)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-2-methyl-N-(2-methylphenyl)piperazine-1-carboxamide
• PubChem CID: 98637873
• Molecular Formula: C28H31FN4O2S
• Molecular Weight: 506.65 g/mol
• Exact Mass: 506.22
• IUPAC Name: (2R)-4-[2-[(4R)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-2-methyl-N-(2-methylphenyl)piperazine-1-carboxamide
• SMILES: Cc1ccccc1NC(=O)N1CCN(C(=O)CN2CCc3sccc3[C@H]2c2cccc(F)c2)C[C@H]1C
• InChI: InChI=1S/C28H31FN4O2S/c1-19-6-3-4-9-24(19)30-28(35)33-14-13-31(17-20(33)2)26(34)18-32-12-10-25-23(11-15-36-25)27(32)21-7-5-8-22(29)16-21/h3-9,11,15-16,20,27H,10,12-14,17-18H2,1-2H3,(H,30,35)/t20-,27-/m1/s1
• InChIKey: YDGUXYLNCJGVGF-NFQMXDRXSA-N
• XLogP: 4.91
• TPSA: 55.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.65
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (2R)-4-[2-[(4R)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-2-methyl-N-(2-methylphenyl)piperazine-1-carboxamide (CID 98637873) is (2R)-4-[2-[(4R)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-2-methyl-N-(2-methylphenyl)piperazine-1-carboxamide.

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

The canonical SMILES for (2R)-4-[2-[(4R)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-2-methyl-N-(2-methylphenyl)piperazine-1-carboxamide is Cc1ccccc1NC(=O)N1CCN(C(=O)CN2CCc3sccc3[C@H]2c2cccc(F)c2)C[C@H]1C.

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

The InChIKey is YDGUXYLNCJGVGF-NFQMXDRXSA-N. The full InChI is InChI=1S/C28H31FN4O2S/c1-19-6-3-4-9-24(19)30-28(35)33-14-13-31(17-20(33)2)26(34)18-32-12-10-25-23(11-15-36-25)27(32)21-7-5-8-22(29)16-21/h3-9,11,15-16,20,27H,10,12-14,17-18H2,1-2H3,(H,30,35)/t20-,27-/m1/s1.

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

(2R)-4-[2-[(4R)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-2-methyl-N-(2-methylphenyl)piperazine-1-carboxamide has a molecular weight of 506.65 g/mol, XLogP of 4.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-4-[2-[(4R)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-2-methyl-N-(2-methylphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 98637873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).