(2S)-N-cyclohexyl-2-[[5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropanamide

C26H32N4O3S — CID 40974788

IUPAC(2S)-N-cyclohexyl-2-[[5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropanamide
SMILESCOc1ccc(-n2c(S[C@@H](C)C(=O)N(C)C3CCCCC3)nnc2-c2ccccc2OC)cc1
InChIInChI=1S/C26H32N4O3S/c1-18(25(31)29(2)19-10-6-5-7-11-19)34-26-28-27-24(22-12-8-9-13-23(22)33-4)30(26)20-14-16-21(32-3)17-15-20/h8-9,12-19H,5-7,10-11H2,1-4H3/t18-/m0/s1
InChIKeyQOECZFXVGYRICL-SFHVURJKSA-N
MW480.63 g/mol
LogP5.22
Rot. Bonds8

About (2S)-N-cyclohexyl-2-[[5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropanamide

(2S)-N-cyclohexyl-2-[[5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropanamide (PubChem CID 40974788) has the molecular formula C26H32N4O3S and a molecular weight of 480.63 g/mol. Its IUPAC name is (2S)-N-cyclohexyl-2-[[5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropanamide.

Molecular Properties

Compound Name(2S)-N-cyclohexyl-2-[[5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropanamide
PubChem CID40974788
Molecular FormulaC26H32N4O3S
Molecular Weight480.63 g/mol
Exact Mass480.22
IUPAC Name(2S)-N-cyclohexyl-2-[[5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropanamide
SMILESCOc1ccc(-n2c(S[C@@H](C)C(=O)N(C)C3CCCCC3)nnc2-c2ccccc2OC)cc1
InChIInChI=1S/C26H32N4O3S/c1-18(25(31)29(2)19-10-6-5-7-11-19)34-26-28-27-24(22-12-8-9-13-23(22)33-4)30(26)20-14-16-21(32-3)17-15-20/h8-9,12-19H,5-7,10-11H2,1-4H3/t18-/m0/s1
InChIKeyQOECZFXVGYRICL-SFHVURJKSA-N
XLogP5.22
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.63
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-cyclohexyl-2-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanyl-N-methylpropanamide
CID 46625428
N-cyclooctyl-2-[[5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41424269
N-(2,4-difluorophenyl)-2-[[5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 43014903
2-[[5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 46622697
N-cyclopentyl-2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 112781817
1-[[5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 2520658
2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylpropanamide
CID 78812053
cyclohexyl 2-[[5-(2-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 1079512
3-(2-methoxyphenyl)-4-(4-methylphenyl)-5-propan-2-ylsulfanyl-1,2,4-triazole
CID 18078336
5-[1-[[5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1-phenyltetrazole
CID 46435164
6-[1-[[5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine
CID 55458327
N-cyclohexyl-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropanamide
CID 112784526

Frequently Asked Questions

What is the IUPAC name of (2S)-N-cyclohexyl-2-[[5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropanamide?
The IUPAC name of (2S)-N-cyclohexyl-2-[[5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropanamide (CID 40974788) is (2S)-N-cyclohexyl-2-[[5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropanamide.
What is the SMILES notation for (2S)-N-cyclohexyl-2-[[5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropanamide?
The canonical SMILES for (2S)-N-cyclohexyl-2-[[5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropanamide is COc1ccc(-n2c(S[C@@H](C)C(=O)N(C)C3CCCCC3)nnc2-c2ccccc2OC)cc1.
What is the InChIKey of (2S)-N-cyclohexyl-2-[[5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropanamide?
The InChIKey is QOECZFXVGYRICL-SFHVURJKSA-N. The full InChI is InChI=1S/C26H32N4O3S/c1-18(25(31)29(2)19-10-6-5-7-11-19)34-26-28-27-24(22-12-8-9-13-23(22)33-4)30(26)20-14-16-21(32-3)17-15-20/h8-9,12-19H,5-7,10-11H2,1-4H3/t18-/m0/s1.
What are the key properties of (2S)-N-cyclohexyl-2-[[5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropanamide?
(2S)-N-cyclohexyl-2-[[5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropanamide has a molecular weight of 480.63 g/mol, XLogP of 5.22, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-cyclohexyl-2-[[5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropanamide is sourced from PubChem (CID 40974788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).