(3S)-N-[2-(cyclohexen-1-yl)ethyl]-1-[3-[(4-methylphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide

C28H34N4O2S — CID 92899438

About (3S)-N-[2-(cyclohexen-1-yl)ethyl]-1-[3-[(4-methylphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide

(3S)-N-[2-(cyclohexen-1-yl)ethyl]-1-[3-[(4-methylphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide (PubChem CID 92899438) has the molecular formula C28H34N4O2S and a molecular weight of 490.67 g/mol. Its IUPAC name is (3S)-N-[2-(cyclohexen-1-yl)ethyl]-1-[3-[(4-methylphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-[2-(cyclohexen-1-yl)ethyl]-1-[3-[(4-methylphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide
• PubChem CID: 92899438
• Molecular Formula: C28H34N4O2S
• Molecular Weight: 490.67 g/mol
• Exact Mass: 490.24
• IUPAC Name: (3S)-N-[2-(cyclohexen-1-yl)ethyl]-1-[3-[(4-methylphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide
• SMILES: Cc1ccc(Cn2c(N3CCC[C@H](C(=O)NCCC4=CCCCC4)C3)nc3ccsc3c2=O)cc1
• InChI: InChI=1S/C28H34N4O2S/c1-20-9-11-22(12-10-20)18-32-27(34)25-24(14-17-35-25)30-28(32)31-16-5-8-23(19-31)26(33)29-15-13-21-6-3-2-4-7-21/h6,9-12,14,17,23H,2-5,7-8,13,15-16,18-19H2,1H3,(H,29,33)/t23-/m0/s1
• InChIKey: TVZQWBPKSYVBPE-QHCPKHFHSA-N
• XLogP: 5.04
• TPSA: 67.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.67
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[2-(cyclohexen-1-yl)ethyl]-1-[3-[(4-methylphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide?

The IUPAC name of (3S)-N-[2-(cyclohexen-1-yl)ethyl]-1-[3-[(4-methylphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide (CID 92899438) is (3S)-N-[2-(cyclohexen-1-yl)ethyl]-1-[3-[(4-methylphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide.

What is the SMILES notation for (3S)-N-[2-(cyclohexen-1-yl)ethyl]-1-[3-[(4-methylphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide?

The canonical SMILES for (3S)-N-[2-(cyclohexen-1-yl)ethyl]-1-[3-[(4-methylphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide is Cc1ccc(Cn2c(N3CCC[C@H](C(=O)NCCC4=CCCCC4)C3)nc3ccsc3c2=O)cc1.

What is the InChIKey of (3S)-N-[2-(cyclohexen-1-yl)ethyl]-1-[3-[(4-methylphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide?

The InChIKey is TVZQWBPKSYVBPE-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H34N4O2S/c1-20-9-11-22(12-10-20)18-32-27(34)25-24(14-17-35-25)30-28(32)31-16-5-8-23(19-31)26(33)29-15-13-21-6-3-2-4-7-21/h6,9-12,14,17,23H,2-5,7-8,13,15-16,18-19H2,1H3,(H,29,33)/t23-/m0/s1.

What are the key properties of (3S)-N-[2-(cyclohexen-1-yl)ethyl]-1-[3-[(4-methylphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide?

(3S)-N-[2-(cyclohexen-1-yl)ethyl]-1-[3-[(4-methylphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide has a molecular weight of 490.67 g/mol, XLogP of 5.04, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[2-(cyclohexen-1-yl)ethyl]-1-[3-[(4-methylphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide is sourced from PubChem (CID 92899438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).