(2S)-N-cyclohexyl-3-phenyl-2-[4-(4-sulfanylphenyl)triazol-1-yl]propanamide

C23H26N4OS — CID 70827748

IUPAC(2S)-N-cyclohexyl-3-phenyl-2-[4-(4-sulfanylphenyl)triazol-1-yl]propanamide
SMILESO=C(NC1CCCCC1)[C@H](Cc1ccccc1)n1cc(-c2ccc(S)cc2)nn1
InChIInChI=1S/C23H26N4OS/c28-23(24-19-9-5-2-6-10-19)22(15-17-7-3-1-4-8-17)27-16-21(25-26-27)18-11-13-20(29)14-12-18/h1,3-4,7-8,11-14,16,19,22,29H,2,5-6,9-10,15H2,(H,24,28)/t22-/m0/s1
InChIKeyIGGLORAQZAPJDL-QFIPXVFZSA-N
MW406.56 g/mol
LogP4.47
Rot. Bonds6

About (2S)-N-cyclohexyl-3-phenyl-2-[4-(4-sulfanylphenyl)triazol-1-yl]propanamide

(2S)-N-cyclohexyl-3-phenyl-2-[4-(4-sulfanylphenyl)triazol-1-yl]propanamide (PubChem CID 70827748) has the molecular formula C23H26N4OS and a molecular weight of 406.56 g/mol. Its IUPAC name is (2S)-N-cyclohexyl-3-phenyl-2-[4-(4-sulfanylphenyl)triazol-1-yl]propanamide.

Molecular Properties

Compound Name(2S)-N-cyclohexyl-3-phenyl-2-[4-(4-sulfanylphenyl)triazol-1-yl]propanamide
PubChem CID70827748
Molecular FormulaC23H26N4OS
Molecular Weight406.56 g/mol
Exact Mass406.18
IUPAC Name(2S)-N-cyclohexyl-3-phenyl-2-[4-(4-sulfanylphenyl)triazol-1-yl]propanamide
SMILESO=C(NC1CCCCC1)[C@H](Cc1ccccc1)n1cc(-c2ccc(S)cc2)nn1
InChIInChI=1S/C23H26N4OS/c28-23(24-19-9-5-2-6-10-19)22(15-17-7-3-1-4-8-17)27-16-21(25-26-27)18-11-13-20(29)14-12-18/h1,3-4,7-8,11-14,16,19,22,29H,2,5-6,9-10,15H2,(H,24,28)/t22-/m0/s1
InChIKeyIGGLORAQZAPJDL-QFIPXVFZSA-N
XLogP4.47
TPSA59.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.56
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-cyclopentyl-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide
CID 5024298
methyl 2-[4-[4-(hydroxymethyl)phenyl]triazol-1-yl]-3-phenylpropanoate
CID 167951503
methyl 3-[[(2S)-3-phenyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]propanoyl]amino]propanoate
CID 174607670
(2S)-N-cyclohexyl-2-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-phenylpropanamide
CID 11893024
N-benzyl-4-chloro-2-(4-phenyltriazol-1-yl)butanamide
CID 163350059
[2-(cycloheptylamino)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 55925995
cis-ethyl (1S,3S)-3-ethyl-2-[4-[1-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]triazol-4-yl]phenyl]cyclobutane-1-carboxylate
CID 140932171
N-cyclopentyl-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanamide
CID 4547476
2-(1,3-dioxoisoindol-2-yl)-N-(4-methylcyclohexyl)-3-phenylpropanamide
CID 3890991
3-amino-N-cyclopentyl-2-hydroxy-4-phenylbutanamide
CID 23297928
(2S)-N-(cyclohexylmethyl)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide
CID 2666747
N-cyclododecyl-3-phenyl-2-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanamide
CID 19241488

Frequently Asked Questions

What is the IUPAC name of (2S)-N-cyclohexyl-3-phenyl-2-[4-(4-sulfanylphenyl)triazol-1-yl]propanamide?
The IUPAC name of (2S)-N-cyclohexyl-3-phenyl-2-[4-(4-sulfanylphenyl)triazol-1-yl]propanamide (CID 70827748) is (2S)-N-cyclohexyl-3-phenyl-2-[4-(4-sulfanylphenyl)triazol-1-yl]propanamide.
What is the SMILES notation for (2S)-N-cyclohexyl-3-phenyl-2-[4-(4-sulfanylphenyl)triazol-1-yl]propanamide?
The canonical SMILES for (2S)-N-cyclohexyl-3-phenyl-2-[4-(4-sulfanylphenyl)triazol-1-yl]propanamide is O=C(NC1CCCCC1)[C@H](Cc1ccccc1)n1cc(-c2ccc(S)cc2)nn1.
What is the InChIKey of (2S)-N-cyclohexyl-3-phenyl-2-[4-(4-sulfanylphenyl)triazol-1-yl]propanamide?
The InChIKey is IGGLORAQZAPJDL-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H26N4OS/c28-23(24-19-9-5-2-6-10-19)22(15-17-7-3-1-4-8-17)27-16-21(25-26-27)18-11-13-20(29)14-12-18/h1,3-4,7-8,11-14,16,19,22,29H,2,5-6,9-10,15H2,(H,24,28)/t22-/m0/s1.
What are the key properties of (2S)-N-cyclohexyl-3-phenyl-2-[4-(4-sulfanylphenyl)triazol-1-yl]propanamide?
(2S)-N-cyclohexyl-3-phenyl-2-[4-(4-sulfanylphenyl)triazol-1-yl]propanamide has a molecular weight of 406.56 g/mol, XLogP of 4.47, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-cyclohexyl-3-phenyl-2-[4-(4-sulfanylphenyl)triazol-1-yl]propanamide is sourced from PubChem (CID 70827748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).