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

C28H31FN4O3S — CID 93008244

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

(2S)-4-[2-[(4S)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-N-(2-methoxyphenyl)-2-methylpiperazine-1-carboxamide (PubChem CID 93008244) has the molecular formula C28H31FN4O3S and a molecular weight of 522.65 g/mol. Its IUPAC name is (2S)-4-[2-[(4S)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-N-(2-methoxyphenyl)-2-methylpiperazine-1-carboxamide.

Molecular Properties

• Compound Name: (2S)-4-[2-[(4S)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-N-(2-methoxyphenyl)-2-methylpiperazine-1-carboxamide
• PubChem CID: 93008244
• Molecular Formula: C28H31FN4O3S
• Molecular Weight: 522.65 g/mol
• Exact Mass: 522.21
• IUPAC Name: (2S)-4-[2-[(4S)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-N-(2-methoxyphenyl)-2-methylpiperazine-1-carboxamide
• SMILES: COc1ccccc1NC(=O)N1CCN(C(=O)CN2CCc3sccc3[C@@H]2c2cccc(F)c2)C[C@@H]1C
• InChI: InChI=1S/C28H31FN4O3S/c1-19-17-31(13-14-33(19)28(35)30-23-8-3-4-9-24(23)36-2)26(34)18-32-12-10-25-22(11-15-37-25)27(32)20-6-5-7-21(29)16-20/h3-9,11,15-16,19,27H,10,12-14,17-18H2,1-2H3,(H,30,35)/t19-,27-/m0/s1
• InChIKey: IIYHWCQIZSDOFP-PPHZAIPVSA-N
• XLogP: 4.61
• TPSA: 65.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.65
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (2S)-4-[2-[(4S)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-N-(2-methoxyphenyl)-2-methylpiperazine-1-carboxamide (CID 93008244) is (2S)-4-[2-[(4S)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-N-(2-methoxyphenyl)-2-methylpiperazine-1-carboxamide.

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

The canonical SMILES for (2S)-4-[2-[(4S)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-N-(2-methoxyphenyl)-2-methylpiperazine-1-carboxamide is COc1ccccc1NC(=O)N1CCN(C(=O)CN2CCc3sccc3[C@@H]2c2cccc(F)c2)C[C@@H]1C.

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

The InChIKey is IIYHWCQIZSDOFP-PPHZAIPVSA-N. The full InChI is InChI=1S/C28H31FN4O3S/c1-19-17-31(13-14-33(19)28(35)30-23-8-3-4-9-24(23)36-2)26(34)18-32-12-10-25-22(11-15-37-25)27(32)20-6-5-7-21(29)16-20/h3-9,11,15-16,19,27H,10,12-14,17-18H2,1-2H3,(H,30,35)/t19-,27-/m0/s1.

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

(2S)-4-[2-[(4S)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-N-(2-methoxyphenyl)-2-methylpiperazine-1-carboxamide has a molecular weight of 522.65 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-[2-[(4S)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-N-(2-methoxyphenyl)-2-methylpiperazine-1-carboxamide is sourced from PubChem (CID 93008244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).