2-[1-[2-(cyclohexen-1-yl)ethylcarbamoyl]piperidin-4-yl]-N-[4-(thiadiazol-4-yl)phenyl]-1,3-thiazole-4-carboxamide

C26H30N6O2S2 — CID 3705162

About 2-[1-[2-(cyclohexen-1-yl)ethylcarbamoyl]piperidin-4-yl]-N-[4-(thiadiazol-4-yl)phenyl]-1,3-thiazole-4-carboxamide

2-[1-[2-(cyclohexen-1-yl)ethylcarbamoyl]piperidin-4-yl]-N-[4-(thiadiazol-4-yl)phenyl]-1,3-thiazole-4-carboxamide (PubChem CID 3705162) has the molecular formula C26H30N6O2S2 and a molecular weight of 522.70 g/mol. Its IUPAC name is 2-[1-[2-(cyclohexen-1-yl)ethylcarbamoyl]piperidin-4-yl]-N-[4-(thiadiazol-4-yl)phenyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[1-[2-(cyclohexen-1-yl)ethylcarbamoyl]piperidin-4-yl]-N-[4-(thiadiazol-4-yl)phenyl]-1,3-thiazole-4-carboxamide
• PubChem CID: 3705162
• Molecular Formula: C26H30N6O2S2
• Molecular Weight: 522.70 g/mol
• Exact Mass: 522.19
• IUPAC Name: 2-[1-[2-(cyclohexen-1-yl)ethylcarbamoyl]piperidin-4-yl]-N-[4-(thiadiazol-4-yl)phenyl]-1,3-thiazole-4-carboxamide
• SMILES: O=C(Nc1ccc(-c2csnn2)cc1)c1csc(C2CCN(C(=O)NCCC3=CCCCC3)CC2)n1
• InChI: InChI=1S/C26H30N6O2S2/c33-24(28-21-8-6-19(7-9-21)22-17-36-31-30-22)23-16-35-25(29-23)20-11-14-32(15-12-20)26(34)27-13-10-18-4-2-1-3-5-18/h4,6-9,16-17,20H,1-3,5,10-15H2,(H,27,34)(H,28,33)
• InChIKey: TUYCBLMYEOIXBS-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 100.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.70
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	2
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 2-[1-[2-(cyclohexen-1-yl)ethylcarbamoyl]piperidin-4-yl]-N-[4-(thiadiazol-4-yl)phenyl]-1,3-thiazole-4-carboxamide?

The IUPAC name of 2-[1-[2-(cyclohexen-1-yl)ethylcarbamoyl]piperidin-4-yl]-N-[4-(thiadiazol-4-yl)phenyl]-1,3-thiazole-4-carboxamide (CID 3705162) is 2-[1-[2-(cyclohexen-1-yl)ethylcarbamoyl]piperidin-4-yl]-N-[4-(thiadiazol-4-yl)phenyl]-1,3-thiazole-4-carboxamide.

What is the SMILES notation for 2-[1-[2-(cyclohexen-1-yl)ethylcarbamoyl]piperidin-4-yl]-N-[4-(thiadiazol-4-yl)phenyl]-1,3-thiazole-4-carboxamide?

The canonical SMILES for 2-[1-[2-(cyclohexen-1-yl)ethylcarbamoyl]piperidin-4-yl]-N-[4-(thiadiazol-4-yl)phenyl]-1,3-thiazole-4-carboxamide is O=C(Nc1ccc(-c2csnn2)cc1)c1csc(C2CCN(C(=O)NCCC3=CCCCC3)CC2)n1.

What is the InChIKey of 2-[1-[2-(cyclohexen-1-yl)ethylcarbamoyl]piperidin-4-yl]-N-[4-(thiadiazol-4-yl)phenyl]-1,3-thiazole-4-carboxamide?

The InChIKey is TUYCBLMYEOIXBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O2S2/c33-24(28-21-8-6-19(7-9-21)22-17-36-31-30-22)23-16-35-25(29-23)20-11-14-32(15-12-20)26(34)27-13-10-18-4-2-1-3-5-18/h4,6-9,16-17,20H,1-3,5,10-15H2,(H,27,34)(H,28,33).

What are the key properties of 2-[1-[2-(cyclohexen-1-yl)ethylcarbamoyl]piperidin-4-yl]-N-[4-(thiadiazol-4-yl)phenyl]-1,3-thiazole-4-carboxamide?

2-[1-[2-(cyclohexen-1-yl)ethylcarbamoyl]piperidin-4-yl]-N-[4-(thiadiazol-4-yl)phenyl]-1,3-thiazole-4-carboxamide has a molecular weight of 522.70 g/mol, XLogP of 5.69, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[2-(cyclohexen-1-yl)ethylcarbamoyl]piperidin-4-yl]-N-[4-(thiadiazol-4-yl)phenyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 3705162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).