1-[2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole-4-carbonyl]piperidine-4-carboxamide

C24H23N7O2S2 — CID 42769736

About 1-[2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole-4-carbonyl]piperidine-4-carboxamide

1-[2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole-4-carbonyl]piperidine-4-carboxamide (PubChem CID 42769736) has the molecular formula C24H23N7O2S2 and a molecular weight of 505.63 g/mol. Its IUPAC name is 1-[2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole-4-carbonyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole-4-carbonyl]piperidine-4-carboxamide
• PubChem CID: 42769736
• Molecular Formula: C24H23N7O2S2
• Molecular Weight: 505.63 g/mol
• Exact Mass: 505.14
• IUPAC Name: 1-[2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole-4-carbonyl]piperidine-4-carboxamide
• SMILES: NC(=O)C1CCN(C(=O)c2csc(CSc3nnc(-c4ccncc4)n3-c3ccccc3)n2)CC1
• InChI: InChI=1S/C24H23N7O2S2/c25-21(32)16-8-12-30(13-9-16)23(33)19-14-34-20(27-19)15-35-24-29-28-22(17-6-10-26-11-7-17)31(24)18-4-2-1-3-5-18/h1-7,10-11,14,16H,8-9,12-13,15H2,(H2,25,32)
• InChIKey: QUNMYLQBUGFOLJ-UHFFFAOYSA-N
• XLogP: 3.42
• TPSA: 119.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.63
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole-4-carbonyl]piperidine-4-carboxamide?

The IUPAC name of 1-[2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole-4-carbonyl]piperidine-4-carboxamide (CID 42769736) is 1-[2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole-4-carbonyl]piperidine-4-carboxamide.

What is the SMILES notation for 1-[2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole-4-carbonyl]piperidine-4-carboxamide?

The canonical SMILES for 1-[2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole-4-carbonyl]piperidine-4-carboxamide is NC(=O)C1CCN(C(=O)c2csc(CSc3nnc(-c4ccncc4)n3-c3ccccc3)n2)CC1.

What is the InChIKey of 1-[2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole-4-carbonyl]piperidine-4-carboxamide?

The InChIKey is QUNMYLQBUGFOLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N7O2S2/c25-21(32)16-8-12-30(13-9-16)23(33)19-14-34-20(27-19)15-35-24-29-28-22(17-6-10-26-11-7-17)31(24)18-4-2-1-3-5-18/h1-7,10-11,14,16H,8-9,12-13,15H2,(H2,25,32).

What are the key properties of 1-[2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole-4-carbonyl]piperidine-4-carboxamide?

1-[2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole-4-carbonyl]piperidine-4-carboxamide has a molecular weight of 505.63 g/mol, XLogP of 3.42, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole-4-carbonyl]piperidine-4-carboxamide is sourced from PubChem (CID 42769736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).