N-(2-methoxyphenyl)-2-[[4-[(1S,2R)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C23H27N5O2S — CID 26916449

IUPACN-(2-methoxyphenyl)-2-[[4-[(1S,2R)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccccc1NC(=O)CSc1nnc(-c2cccnc2)n1[C@H]1CCCC[C@H]1C
InChIInChI=1S/C23H27N5O2S/c1-16-8-3-5-11-19(16)28-22(17-9-7-13-24-14-17)26-27-23(28)31-15-21(29)25-18-10-4-6-12-20(18)30-2/h4,6-7,9-10,12-14,16,19H,3,5,8,11,15H2,1-2H3,(H,25,29)/t16-,19+/m1/s1
InChIKeyLVLYSEFDFDAHTR-APWZRJJASA-N
MW437.57 g/mol
LogP4.83
Rot. Bonds7

About N-(2-methoxyphenyl)-2-[[4-[(1S,2R)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(2-methoxyphenyl)-2-[[4-[(1S,2R)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 26916449) has the molecular formula C23H27N5O2S and a molecular weight of 437.57 g/mol. Its IUPAC name is N-(2-methoxyphenyl)-2-[[4-[(1S,2R)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-methoxyphenyl)-2-[[4-[(1S,2R)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID26916449
Molecular FormulaC23H27N5O2S
Molecular Weight437.57 g/mol
Exact Mass437.19
IUPAC NameN-(2-methoxyphenyl)-2-[[4-[(1S,2R)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccccc1NC(=O)CSc1nnc(-c2cccnc2)n1[C@H]1CCCC[C@H]1C
InChIInChI=1S/C23H27N5O2S/c1-16-8-3-5-11-19(16)28-22(17-9-7-13-24-14-17)26-27-23(28)31-15-21(29)25-18-10-4-6-12-20(18)30-2/h4,6-7,9-10,12-14,16,19H,3,5,8,11,15H2,1-2H3,(H,25,29)/t16-,19+/m1/s1
InChIKeyLVLYSEFDFDAHTR-APWZRJJASA-N
XLogP4.83
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.57
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2-chloro-4-methylphenyl)-2-[[4-[(1S,2R)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2084898
N-ethyl-2-[[4-[(1R,2R)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40856718
2-[[4-(2-methylcyclohexyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,2-oxazol-3-yl)acetamide
CID 16592124
N-(5-chloro-2-cyanophenyl)-2-[[4-[(1R,2R)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41183710
2-[[4-[(1S,2S)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-2-phenylpyrazol-3-yl)acetamide
CID 2471679
N-(1,3-benzodioxol-5-yl)-2-[[4-[(1S,2S)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40940359
N-[(4-chlorophenyl)methyl]-2-[[4-(2-methylcyclohexyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4683830
2-[[4-[(1S,2R)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide
CID 40856734
N-(6-fluoro-1,3-benzothiazol-2-yl)-2-[[4-[(1R,2R)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40856798
2-[[4-(2,4-dimethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 35648645
2-[[4-[(1S,2S)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 41102694
2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S,2R)-2-methylcyclohexyl]acetamide
CID 8917114

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyphenyl)-2-[[4-[(1S,2R)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(2-methoxyphenyl)-2-[[4-[(1S,2R)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 26916449) is N-(2-methoxyphenyl)-2-[[4-[(1S,2R)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2-methoxyphenyl)-2-[[4-[(1S,2R)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2-methoxyphenyl)-2-[[4-[(1S,2R)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is COc1ccccc1NC(=O)CSc1nnc(-c2cccnc2)n1[C@H]1CCCC[C@H]1C.
What is the InChIKey of N-(2-methoxyphenyl)-2-[[4-[(1S,2R)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is LVLYSEFDFDAHTR-APWZRJJASA-N. The full InChI is InChI=1S/C23H27N5O2S/c1-16-8-3-5-11-19(16)28-22(17-9-7-13-24-14-17)26-27-23(28)31-15-21(29)25-18-10-4-6-12-20(18)30-2/h4,6-7,9-10,12-14,16,19H,3,5,8,11,15H2,1-2H3,(H,25,29)/t16-,19+/m1/s1.
What are the key properties of N-(2-methoxyphenyl)-2-[[4-[(1S,2R)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(2-methoxyphenyl)-2-[[4-[(1S,2R)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 437.57 g/mol, XLogP of 4.83, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyphenyl)-2-[[4-[(1S,2R)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 26916449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).