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

C23H28N4O2S — CID 26403198

IUPACN-[(1S)-1-[5-(cyclohexylmethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]-2-phenylethyl]furan-3-carboxamide
SMILESCn1c(SCC2CCCCC2)nnc1[C@H](Cc1ccccc1)NC(=O)c1ccoc1
InChIInChI=1S/C23H28N4O2S/c1-27-21(25-26-23(27)30-16-18-10-6-3-7-11-18)20(14-17-8-4-2-5-9-17)24-22(28)19-12-13-29-15-19/h2,4-5,8-9,12-13,15,18,20H,3,6-7,10-11,14,16H2,1H3,(H,24,28)/t20-/m0/s1
InChIKeyWRXXYEAFHIVOPB-FQEVSTJZSA-N
MW424.57 g/mol
LogP4.79
Rot. Bonds8

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

N-[(1S)-1-[5-(cyclohexylmethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]-2-phenylethyl]furan-3-carboxamide (PubChem CID 26403198) has the molecular formula C23H28N4O2S and a molecular weight of 424.57 g/mol. Its IUPAC name is N-[(1S)-1-[5-(cyclohexylmethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]-2-phenylethyl]furan-3-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-[5-(cyclohexylmethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]-2-phenylethyl]furan-3-carboxamide
PubChem CID26403198
Molecular FormulaC23H28N4O2S
Molecular Weight424.57 g/mol
Exact Mass424.19
IUPAC NameN-[(1S)-1-[5-(cyclohexylmethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]-2-phenylethyl]furan-3-carboxamide
SMILESCn1c(SCC2CCCCC2)nnc1[C@H](Cc1ccccc1)NC(=O)c1ccoc1
InChIInChI=1S/C23H28N4O2S/c1-27-21(25-26-23(27)30-16-18-10-6-3-7-11-18)20(14-17-8-4-2-5-9-17)24-22(28)19-12-13-29-15-19/h2,4-5,8-9,12-13,15,18,20H,3,6-7,10-11,14,16H2,1H3,(H,24,28)/t20-/m0/s1
InChIKeyWRXXYEAFHIVOPB-FQEVSTJZSA-N
XLogP4.79
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.57
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

N-[1-[5-(cyclohexylmethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]-2-phenylethyl]-1,3-benzodioxole-5-carboxamide
CID 45232726
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
4-methoxy-N-[1-[5-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-phenylethyl]benzamide
CID 45203693
N-[(1S)-2-hydroxy-1-(4-methyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)ethyl]benzamide
CID 2224054
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)-1-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 7339333
2-[[5-[(1R)-1-benzamidoethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 95795012
N-[1-[5-[(2-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-phenylethyl]propanamide
CID 45179169
N-[(1R)-2-hydroxy-1-phenylethyl]furan-3-carboxamide
CID 113258885
N-[(1R)-1-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126135949
N-[(1S)-1-(4-methyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)ethyl]benzamide
CID 7394647

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[5-(cyclohexylmethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]-2-phenylethyl]furan-3-carboxamide?
The IUPAC name of N-[(1S)-1-[5-(cyclohexylmethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]-2-phenylethyl]furan-3-carboxamide (CID 26403198) is N-[(1S)-1-[5-(cyclohexylmethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]-2-phenylethyl]furan-3-carboxamide.
What is the SMILES notation for N-[(1S)-1-[5-(cyclohexylmethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]-2-phenylethyl]furan-3-carboxamide?
The canonical SMILES for N-[(1S)-1-[5-(cyclohexylmethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]-2-phenylethyl]furan-3-carboxamide is Cn1c(SCC2CCCCC2)nnc1[C@H](Cc1ccccc1)NC(=O)c1ccoc1.
What is the InChIKey of N-[(1S)-1-[5-(cyclohexylmethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]-2-phenylethyl]furan-3-carboxamide?
The InChIKey is WRXXYEAFHIVOPB-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H28N4O2S/c1-27-21(25-26-23(27)30-16-18-10-6-3-7-11-18)20(14-17-8-4-2-5-9-17)24-22(28)19-12-13-29-15-19/h2,4-5,8-9,12-13,15,18,20H,3,6-7,10-11,14,16H2,1H3,(H,24,28)/t20-/m0/s1.
What are the key properties of N-[(1S)-1-[5-(cyclohexylmethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]-2-phenylethyl]furan-3-carboxamide?
N-[(1S)-1-[5-(cyclohexylmethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]-2-phenylethyl]furan-3-carboxamide has a molecular weight of 424.57 g/mol, XLogP of 4.79, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[5-(cyclohexylmethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]-2-phenylethyl]furan-3-carboxamide is sourced from PubChem (CID 26403198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).