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

C26H30N4O3S — CID 45232726

IUPACN-[1-[5-(cyclohexylmethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]-2-phenylethyl]-1,3-benzodioxole-5-carboxamide
SMILESCn1c(SCC2CCCCC2)nnc1C(Cc1ccccc1)NC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C26H30N4O3S/c1-30-24(28-29-26(30)34-16-19-10-6-3-7-11-19)21(14-18-8-4-2-5-9-18)27-25(31)20-12-13-22-23(15-20)33-17-32-22/h2,4-5,8-9,12-13,15,19,21H,3,6-7,10-11,14,16-17H2,1H3,(H,27,31)
InChIKeyJCRHOZIELHTLMG-UHFFFAOYSA-N
MW478.62 g/mol
LogP4.93
Rot. Bonds8

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

N-[1-[5-(cyclohexylmethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]-2-phenylethyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 45232726) has the molecular formula C26H30N4O3S and a molecular weight of 478.62 g/mol. Its IUPAC name is N-[1-[5-(cyclohexylmethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]-2-phenylethyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[1-[5-(cyclohexylmethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]-2-phenylethyl]-1,3-benzodioxole-5-carboxamide
PubChem CID45232726
Molecular FormulaC26H30N4O3S
Molecular Weight478.62 g/mol
Exact Mass478.20
IUPAC NameN-[1-[5-(cyclohexylmethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]-2-phenylethyl]-1,3-benzodioxole-5-carboxamide
SMILESCn1c(SCC2CCCCC2)nnc1C(Cc1ccccc1)NC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C26H30N4O3S/c1-30-24(28-29-26(30)34-16-19-10-6-3-7-11-19)21(14-18-8-4-2-5-9-18)27-25(31)20-12-13-22-23(15-20)33-17-32-22/h2,4-5,8-9,12-13,15,19,21H,3,6-7,10-11,14,16-17H2,1H3,(H,27,31)
InChIKeyJCRHOZIELHTLMG-UHFFFAOYSA-N
XLogP4.93
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.62
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(1S)-1-[5-(cyclohexylmethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]-2-phenylethyl]furan-3-carboxamide
CID 26403198
N-[(1R)-1-[5-(cyclohexylmethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]-2-phenylethyl]-2-methylpropanamide
CID 42449971
N-[1-[5-(cyclohexylmethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]-2-phenylethyl]-2-methoxybenzamide
CID 45220415
N-[1-(5-methyl-1,3,4-oxadiazol-2-yl)-2-phenylethyl]-1,3-benzodioxole-5-carboxamide
CID 110322203
4-methoxy-N-[1-[5-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-phenylethyl]benzamide
CID 45203693
N-[(1S)-2-methyl-1-[4-methyl-5-[(2-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]propyl]-1,3-benzodioxole-5-carboxamide
CID 41020057
N-[(1R)-1-[5-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 40990075
N-[2-methyl-1-[4-methyl-5-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-1,3-benzodioxole-5-carboxamide
CID 4312406
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-[2-[4-methyl-5-[[(2S)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-1,3-benzodioxole-5-carboxamide
CID 42425531
N-[2-methyl-1-[4-methyl-5-[2-oxo-2-(2,4,6-trichloroanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-1,3-benzodioxole-5-carboxamide
CID 3947381
methyl (3R)-3-(1,3-benzodioxole-5-carbonylamino)-3-phenylpropanoate
CID 41099386

Frequently Asked Questions

What is the IUPAC name of N-[1-[5-(cyclohexylmethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]-2-phenylethyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[1-[5-(cyclohexylmethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]-2-phenylethyl]-1,3-benzodioxole-5-carboxamide (CID 45232726) is N-[1-[5-(cyclohexylmethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]-2-phenylethyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[1-[5-(cyclohexylmethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]-2-phenylethyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[1-[5-(cyclohexylmethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]-2-phenylethyl]-1,3-benzodioxole-5-carboxamide is Cn1c(SCC2CCCCC2)nnc1C(Cc1ccccc1)NC(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[1-[5-(cyclohexylmethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]-2-phenylethyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is JCRHOZIELHTLMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O3S/c1-30-24(28-29-26(30)34-16-19-10-6-3-7-11-19)21(14-18-8-4-2-5-9-18)27-25(31)20-12-13-22-23(15-20)33-17-32-22/h2,4-5,8-9,12-13,15,19,21H,3,6-7,10-11,14,16-17H2,1H3,(H,27,31).
What are the key properties of N-[1-[5-(cyclohexylmethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]-2-phenylethyl]-1,3-benzodioxole-5-carboxamide?
N-[1-[5-(cyclohexylmethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]-2-phenylethyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 478.62 g/mol, XLogP of 4.93, 8 rotatable bonds, 1 hydrogen bond donors, and 7 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]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 45232726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).