N-[2-(cyclohexen-1-yl)ethyl]-2-[2-[(3S)-3-methylpiperidin-1-yl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetamide

C21H29N5O2S — CID 95182035

About N-[2-(cyclohexen-1-yl)ethyl]-2-[2-[(3S)-3-methylpiperidin-1-yl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetamide

N-[2-(cyclohexen-1-yl)ethyl]-2-[2-[(3S)-3-methylpiperidin-1-yl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetamide (PubChem CID 95182035) has the molecular formula C21H29N5O2S and a molecular weight of 415.56 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-2-[2-[(3S)-3-methylpiperidin-1-yl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetamide.

Molecular Properties

• Compound Name: N-[2-(cyclohexen-1-yl)ethyl]-2-[2-[(3S)-3-methylpiperidin-1-yl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetamide
• PubChem CID: 95182035
• Molecular Formula: C21H29N5O2S
• Molecular Weight: 415.56 g/mol
• Exact Mass: 415.20
• IUPAC Name: N-[2-(cyclohexen-1-yl)ethyl]-2-[2-[(3S)-3-methylpiperidin-1-yl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetamide
• SMILES: C[C@H]1CCCN(c2nc3ncn(CC(=O)NCCC4=CCCCC4)c(=O)c3s2)C1
• InChI: InChI=1S/C21H29N5O2S/c1-15-6-5-11-25(12-15)21-24-19-18(29-21)20(28)26(14-23-19)13-17(27)22-10-9-16-7-3-2-4-8-16/h7,14-15H,2-6,8-13H2,1H3,(H,22,27)/t15-/m0/s1
• InChIKey: WLBJOFSDMDWSHU-HNNXBMFYSA-N
• XLogP: 3.10
• TPSA: 80.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.56
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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]-2-[2-[(3S)-3-methylpiperidin-1-yl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetamide?

The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-2-[2-[(3S)-3-methylpiperidin-1-yl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetamide (CID 95182035) is N-[2-(cyclohexen-1-yl)ethyl]-2-[2-[(3S)-3-methylpiperidin-1-yl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetamide.

What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-2-[2-[(3S)-3-methylpiperidin-1-yl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetamide?

The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-2-[2-[(3S)-3-methylpiperidin-1-yl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetamide is C[C@H]1CCCN(c2nc3ncn(CC(=O)NCCC4=CCCCC4)c(=O)c3s2)C1.

What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-2-[2-[(3S)-3-methylpiperidin-1-yl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetamide?

The InChIKey is WLBJOFSDMDWSHU-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H29N5O2S/c1-15-6-5-11-25(12-15)21-24-19-18(29-21)20(28)26(14-23-19)13-17(27)22-10-9-16-7-3-2-4-8-16/h7,14-15H,2-6,8-13H2,1H3,(H,22,27)/t15-/m0/s1.

What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-2-[2-[(3S)-3-methylpiperidin-1-yl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetamide?

N-[2-(cyclohexen-1-yl)ethyl]-2-[2-[(3S)-3-methylpiperidin-1-yl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetamide has a molecular weight of 415.56 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(cyclohexen-1-yl)ethyl]-2-[2-[(3S)-3-methylpiperidin-1-yl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetamide is sourced from PubChem (CID 95182035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).