2-[(4-cyclohexyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-methyl-1,3-thiazol-2-yl)acetamide

C19H22N6OS2 — CID 649261

IUPAC2-[(4-cyclohexyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-methyl-1,3-thiazol-2-yl)acetamide
SMILESCc1cnc(NC(=O)CSc2nnc(-c3ccncc3)n2C2CCCCC2)s1
InChIInChI=1S/C19H22N6OS2/c1-13-11-21-18(28-13)22-16(26)12-27-19-24-23-17(14-7-9-20-10-8-14)25(19)15-5-3-2-4-6-15/h7-11,15H,2-6,12H2,1H3,(H,21,22,26)
InChIKeyMPZCPUHZAPTLHE-UHFFFAOYSA-N
MW414.56 g/mol
LogP4.34
Rot. Bonds6

About 2-[(4-cyclohexyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-methyl-1,3-thiazol-2-yl)acetamide

2-[(4-cyclohexyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-methyl-1,3-thiazol-2-yl)acetamide (PubChem CID 649261) has the molecular formula C19H22N6OS2 and a molecular weight of 414.56 g/mol. Its IUPAC name is 2-[(4-cyclohexyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-methyl-1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[(4-cyclohexyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-methyl-1,3-thiazol-2-yl)acetamide
PubChem CID649261
Molecular FormulaC19H22N6OS2
Molecular Weight414.56 g/mol
Exact Mass414.13
IUPAC Name2-[(4-cyclohexyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-methyl-1,3-thiazol-2-yl)acetamide
SMILESCc1cnc(NC(=O)CSc2nnc(-c3ccncc3)n2C2CCCCC2)s1
InChIInChI=1S/C19H22N6OS2/c1-13-11-21-18(28-13)22-16(26)12-27-19-24-23-17(14-7-9-20-10-8-14)25(19)15-5-3-2-4-6-15/h7-11,15H,2-6,12H2,1H3,(H,21,22,26)
InChIKeyMPZCPUHZAPTLHE-UHFFFAOYSA-N
XLogP4.34
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.56
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Launch Full Analysis

Related Compounds

2-(4-Methyl-5-pyridin-4-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-(4-methyl-thiazol-2-yl)-acetamide
CID 645763
N-tert-butyl-2-{[4-ethyl-5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 1154989
N-cyclopentyl-2-(4-methyl-5-(4-pyridyl)(1,2,4-triazol-3-ylthio))acetamide
CID 1154997
2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 1155032
1-[[2-[(4-Methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-phenylthiourea
CID 2815107
2-(4-Butyl-5-pyridin-4-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-cyclopropyl-acetamide
CID 3212533
2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-pyridin-3-ylmethylideneamino]acetamide
CID 6884109
2-{[4-allyl-5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
CID 1213858
2-[(4-ethyl-5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N'-[(1E)-1-(pyridin-4-yl)ethylidene]acetohydrazide
CID 5805048
2-[4-(2-Ethyl-phenyl)-5-pyridin-3-yl-4H-[1,2,4]triazol-3-ylsulfanyl]-N-methyl-acetamide
CID 646117
2-(4-Ethyl-5-pyridin-3-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-(4-methyl-thiazol-2-yl)-acetamide
CID 648381
2-(4-Butyl-5-pyridin-3-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-(4-methyl-thiazol-2-yl)-acetamide
CID 648616

Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyclohexyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-methyl-1,3-thiazol-2-yl)acetamide?
The IUPAC name of 2-[(4-cyclohexyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-methyl-1,3-thiazol-2-yl)acetamide (CID 649261) is 2-[(4-cyclohexyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-methyl-1,3-thiazol-2-yl)acetamide.
What is the SMILES notation for 2-[(4-cyclohexyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-methyl-1,3-thiazol-2-yl)acetamide?
The canonical SMILES for 2-[(4-cyclohexyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-methyl-1,3-thiazol-2-yl)acetamide is Cc1cnc(NC(=O)CSc2nnc(-c3ccncc3)n2C2CCCCC2)s1.
What is the InChIKey of 2-[(4-cyclohexyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-methyl-1,3-thiazol-2-yl)acetamide?
The InChIKey is MPZCPUHZAPTLHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6OS2/c1-13-11-21-18(28-13)22-16(26)12-27-19-24-23-17(14-7-9-20-10-8-14)25(19)15-5-3-2-4-6-15/h7-11,15H,2-6,12H2,1H3,(H,21,22,26).
What are the key properties of 2-[(4-cyclohexyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-methyl-1,3-thiazol-2-yl)acetamide?
2-[(4-cyclohexyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-methyl-1,3-thiazol-2-yl)acetamide has a molecular weight of 414.56 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyclohexyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-methyl-1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 649261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).