N-[1-[5-(cyclohexylmethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]-2-phenylethyl]-2-methoxybenzamide

C26H32N4O2S — CID 45220415

IUPACN-[1-[5-(cyclohexylmethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]-2-phenylethyl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)NC(Cc1ccccc1)c1nnc(SCC2CCCCC2)n1C
InChIInChI=1S/C26H32N4O2S/c1-30-24(28-29-26(30)33-18-20-13-7-4-8-14-20)22(17-19-11-5-3-6-12-19)27-25(31)21-15-9-10-16-23(21)32-2/h3,5-6,9-12,15-16,20,22H,4,7-8,13-14,17-18H2,1-2H3,(H,27,31)
InChIKeySSBIMOWFKAGHGM-UHFFFAOYSA-N
MW464.64 g/mol
LogP5.21
Rot. Bonds9

About N-[1-[5-(cyclohexylmethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]-2-phenylethyl]-2-methoxybenzamide

N-[1-[5-(cyclohexylmethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]-2-phenylethyl]-2-methoxybenzamide (PubChem CID 45220415) has the molecular formula C26H32N4O2S and a molecular weight of 464.64 g/mol. Its IUPAC name is N-[1-[5-(cyclohexylmethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]-2-phenylethyl]-2-methoxybenzamide.

Molecular Properties

Compound NameN-[1-[5-(cyclohexylmethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]-2-phenylethyl]-2-methoxybenzamide
PubChem CID45220415
Molecular FormulaC26H32N4O2S
Molecular Weight464.64 g/mol
Exact Mass464.22
IUPAC NameN-[1-[5-(cyclohexylmethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]-2-phenylethyl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)NC(Cc1ccccc1)c1nnc(SCC2CCCCC2)n1C
InChIInChI=1S/C26H32N4O2S/c1-30-24(28-29-26(30)33-18-20-13-7-4-8-14-20)22(17-19-11-5-3-6-12-19)27-25(31)21-15-9-10-16-23(21)32-2/h3,5-6,9-12,15-16,20,22H,4,7-8,13-14,17-18H2,1-2H3,(H,27,31)
InChIKeySSBIMOWFKAGHGM-UHFFFAOYSA-N
XLogP5.21
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.64
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[1-[5-(cyclohexylmethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]-2-phenylethyl]-2-methoxybenzamide with MolForge

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Related Compounds

N-[(1R)-1-[5-(cyclohexylmethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]-2-phenylethyl]-2-methylpropanamide
CID 42449971
N-[(1S)-1-[5-(cyclohexylmethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]-2-phenylethyl]furan-3-carboxamide
CID 26403198
N-[1-[5-(cyclohexylmethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]-2-phenylethyl]-1,3-benzodioxole-5-carboxamide
CID 45232726
N-[(1S)-1-[5-[(2-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-phenylethyl]-2,3-dimethoxybenzamide
CID 26348249
N-[(1S)-1-[5-[(2-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-phenylethyl]-2,5-dimethoxybenzamide
CID 26350260
4-methoxy-N-[1-[5-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-phenylethyl]benzamide
CID 45203693
N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-2-methoxybenzamide
CID 42746698
2-methoxy-N-[(1S)-1-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)-2-phenylethyl]benzamide
CID 9185498
N-[(1S)-1-[5-(2-chloroprop-2-enylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]-2-phenylethyl]-5-methylthiophene-2-carboxamide
CID 26360215
N-[(1R)-2-hydroxy-1-phenylethyl]-2-methoxybenzamide
CID 39370043
N-[1-[5-[(2-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-phenylethyl]propanamide
CID 45179169
2,4-dichloro-N-[(1R)-1-[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide
CID 126359697

Frequently Asked Questions

What is the IUPAC name of N-[1-[5-(cyclohexylmethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]-2-phenylethyl]-2-methoxybenzamide?
The IUPAC name of N-[1-[5-(cyclohexylmethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]-2-phenylethyl]-2-methoxybenzamide (CID 45220415) is N-[1-[5-(cyclohexylmethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]-2-phenylethyl]-2-methoxybenzamide.
What is the SMILES notation for N-[1-[5-(cyclohexylmethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]-2-phenylethyl]-2-methoxybenzamide?
The canonical SMILES for N-[1-[5-(cyclohexylmethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]-2-phenylethyl]-2-methoxybenzamide is COc1ccccc1C(=O)NC(Cc1ccccc1)c1nnc(SCC2CCCCC2)n1C.
What is the InChIKey of N-[1-[5-(cyclohexylmethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]-2-phenylethyl]-2-methoxybenzamide?
The InChIKey is SSBIMOWFKAGHGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O2S/c1-30-24(28-29-26(30)33-18-20-13-7-4-8-14-20)22(17-19-11-5-3-6-12-19)27-25(31)21-15-9-10-16-23(21)32-2/h3,5-6,9-12,15-16,20,22H,4,7-8,13-14,17-18H2,1-2H3,(H,27,31).
What are the key properties of N-[1-[5-(cyclohexylmethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]-2-phenylethyl]-2-methoxybenzamide?
N-[1-[5-(cyclohexylmethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]-2-phenylethyl]-2-methoxybenzamide has a molecular weight of 464.64 g/mol, XLogP of 5.21, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-(cyclohexylmethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]-2-phenylethyl]-2-methoxybenzamide is sourced from PubChem (CID 45220415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).