ethyl 1-[2-[[4-(5-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carbonyl]piperidine-3-carboxylate

C27H27ClN6O3S2 — CID 3443428

About ethyl 1-[2-[[4-(5-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carbonyl]piperidine-3-carboxylate

ethyl 1-[2-[[4-(5-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carbonyl]piperidine-3-carboxylate (PubChem CID 3443428) has the molecular formula C27H27ClN6O3S2 and a molecular weight of 583.14 g/mol. Its IUPAC name is ethyl 1-[2-[[4-(5-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carbonyl]piperidine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[2-[[4-(5-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carbonyl]piperidine-3-carboxylate
• PubChem CID: 3443428
• Molecular Formula: C27H27ClN6O3S2
• Molecular Weight: 583.14 g/mol
• Exact Mass: 582.13
• IUPAC Name: ethyl 1-[2-[[4-(5-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carbonyl]piperidine-3-carboxylate
• SMILES: CCOC(=O)C1CCCN(C(=O)c2csc(CSc3nnc(-c4ccncc4)n3-c3cc(Cl)ccc3C)n2)C1
• InChI: InChI=1S/C27H27ClN6O3S2/c1-3-37-26(36)19-5-4-12-33(14-19)25(35)21-15-38-23(30-21)16-39-27-32-31-24(18-8-10-29-11-9-18)34(27)22-13-20(28)7-6-17(22)2/h6-11,13,15,19H,3-5,12,14,16H2,1-2H3
• InChIKey: DBPHWZTWLCJLQV-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 103.10 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.14
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of ethyl 1-[2-[[4-(5-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carbonyl]piperidine-3-carboxylate (CID 3443428) is ethyl 1-[2-[[4-(5-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carbonyl]piperidine-3-carboxylate.

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

The canonical SMILES for ethyl 1-[2-[[4-(5-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carbonyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)c2csc(CSc3nnc(-c4ccncc4)n3-c3cc(Cl)ccc3C)n2)C1.

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

The InChIKey is DBPHWZTWLCJLQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN6O3S2/c1-3-37-26(36)19-5-4-12-33(14-19)25(35)21-15-38-23(30-21)16-39-27-32-31-24(18-8-10-29-11-9-18)34(27)22-13-20(28)7-6-17(22)2/h6-11,13,15,19H,3-5,12,14,16H2,1-2H3.

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

ethyl 1-[2-[[4-(5-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carbonyl]piperidine-3-carboxylate has a molecular weight of 583.14 g/mol, XLogP of 5.46, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[2-[[4-(5-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carbonyl]piperidine-3-carboxylate is sourced from PubChem (CID 3443428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).