N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-methoxypropyl)adamantane-1-carboxamide

C30H37FN2O3S — CID 5028106

About N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-methoxypropyl)adamantane-1-carboxamide

N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-methoxypropyl)adamantane-1-carboxamide (PubChem CID 5028106) has the molecular formula C30H37FN2O3S and a molecular weight of 524.70 g/mol. Its IUPAC name is N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-methoxypropyl)adamantane-1-carboxamide.

Molecular Properties

• Compound Name: N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-methoxypropyl)adamantane-1-carboxamide
• PubChem CID: 5028106
• Molecular Formula: C30H37FN2O3S
• Molecular Weight: 524.70 g/mol
• Exact Mass: 524.25
• IUPAC Name: N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-methoxypropyl)adamantane-1-carboxamide
• SMILES: COCCCN(CC(=O)N1CCc2sccc2C1c1ccc(F)cc1)C(=O)C12CC3CC(CC(C3)C1)C2
• InChI: InChI=1S/C30H37FN2O3S/c1-36-11-2-9-32(29(35)30-16-20-13-21(17-30)15-22(14-20)18-30)19-27(34)33-10-7-26-25(8-12-37-26)28(33)23-3-5-24(31)6-4-23/h3-6,8,12,20-22,28H,2,7,9-11,13-19H2,1H3
• InChIKey: AZEFGXOHULANRM-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 49.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.70
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-methoxypropyl)adamantane-1-carboxamide (CID 5028106) is N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-methoxypropyl)adamantane-1-carboxamide.

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

The canonical SMILES for N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-methoxypropyl)adamantane-1-carboxamide is COCCCN(CC(=O)N1CCc2sccc2C1c1ccc(F)cc1)C(=O)C12CC3CC(CC(C3)C1)C2.

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

The InChIKey is AZEFGXOHULANRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37FN2O3S/c1-36-11-2-9-32(29(35)30-16-20-13-21(17-30)15-22(14-20)18-30)19-27(34)33-10-7-26-25(8-12-37-26)28(33)23-3-5-24(31)6-4-23/h3-6,8,12,20-22,28H,2,7,9-11,13-19H2,1H3.

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

N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-methoxypropyl)adamantane-1-carboxamide has a molecular weight of 524.70 g/mol, XLogP of 5.44, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-methoxypropyl)adamantane-1-carboxamide is sourced from PubChem (CID 5028106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).