N-[2-(cyclohexen-1-yl)ethyl]-1-[7-(2-methylphenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide

C27H32N4O2S — CID 135631185

About N-[2-(cyclohexen-1-yl)ethyl]-1-[7-(2-methylphenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide

N-[2-(cyclohexen-1-yl)ethyl]-1-[7-(2-methylphenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide (PubChem CID 135631185) has the molecular formula C27H32N4O2S and a molecular weight of 476.65 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-1-[7-(2-methylphenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-(cyclohexen-1-yl)ethyl]-1-[7-(2-methylphenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide
• PubChem CID: 135631185
• Molecular Formula: C27H32N4O2S
• Molecular Weight: 476.65 g/mol
• Exact Mass: 476.22
• IUPAC Name: N-[2-(cyclohexen-1-yl)ethyl]-1-[7-(2-methylphenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide
• SMILES: Cc1ccccc1-c1csc2c(=O)[nH]c(N3CCCC(C(=O)NCCC4=CCCCC4)C3)nc12
• InChI: InChI=1S/C27H32N4O2S/c1-18-8-5-6-12-21(18)22-17-34-24-23(22)29-27(30-26(24)33)31-15-7-11-20(16-31)25(32)28-14-13-19-9-3-2-4-10-19/h5-6,8-9,12,17,20H,2-4,7,10-11,13-16H2,1H3,(H,28,32)(H,29,30,33)
• InChIKey: TWCHCCHDGNPMHW-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 78.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.65
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-1-[7-(2-methylphenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide?

The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-1-[7-(2-methylphenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide (CID 135631185) is N-[2-(cyclohexen-1-yl)ethyl]-1-[7-(2-methylphenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide.

What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-1-[7-(2-methylphenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide?

The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-1-[7-(2-methylphenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide is Cc1ccccc1-c1csc2c(=O)[nH]c(N3CCCC(C(=O)NCCC4=CCCCC4)C3)nc12.

What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-1-[7-(2-methylphenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide?

The InChIKey is TWCHCCHDGNPMHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O2S/c1-18-8-5-6-12-21(18)22-17-34-24-23(22)29-27(30-26(24)33)31-15-7-11-20(16-31)25(32)28-14-13-19-9-3-2-4-10-19/h5-6,8-9,12,17,20H,2-4,7,10-11,13-16H2,1H3,(H,28,32)(H,29,30,33).

What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-1-[7-(2-methylphenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide?

N-[2-(cyclohexen-1-yl)ethyl]-1-[7-(2-methylphenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide has a molecular weight of 476.65 g/mol, XLogP of 5.18, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(cyclohexen-1-yl)ethyl]-1-[7-(2-methylphenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide is sourced from PubChem (CID 135631185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).