2-[[5-(benzenesulfonylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide

C27H23N5O3S3 — CID 23407024

IUPAC2-[[5-(benzenesulfonylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide
SMILESCC(Sc1nnc(CS(=O)(=O)c2ccccc2)n1-c1ccccc1)C(=O)Nc1nc(-c2ccccc2)cs1
InChIInChI=1S/C27H23N5O3S3/c1-19(25(33)29-26-28-23(17-36-26)20-11-5-2-6-12-20)37-27-31-30-24(32(27)21-13-7-3-8-14-21)18-38(34,35)22-15-9-4-10-16-22/h2-17,19H,18H2,1H3,(H,28,29,33)
InChIKeyDJRCFJBDMYNRNE-UHFFFAOYSA-N
MW561.71 g/mol
LogP5.48
Rot. Bonds9

About 2-[[5-(benzenesulfonylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide

2-[[5-(benzenesulfonylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide (PubChem CID 23407024) has the molecular formula C27H23N5O3S3 and a molecular weight of 561.71 g/mol. Its IUPAC name is 2-[[5-(benzenesulfonylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide.

Molecular Properties

Compound Name2-[[5-(benzenesulfonylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide
PubChem CID23407024
Molecular FormulaC27H23N5O3S3
Molecular Weight561.71 g/mol
Exact Mass561.10
IUPAC Name2-[[5-(benzenesulfonylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide
SMILESCC(Sc1nnc(CS(=O)(=O)c2ccccc2)n1-c1ccccc1)C(=O)Nc1nc(-c2ccccc2)cs1
InChIInChI=1S/C27H23N5O3S3/c1-19(25(33)29-26-28-23(17-36-26)20-11-5-2-6-12-20)37-27-31-30-24(32(27)21-13-7-3-8-14-21)18-38(34,35)22-15-9-4-10-16-22/h2-17,19H,18H2,1H3,(H,28,29,33)
InChIKeyDJRCFJBDMYNRNE-UHFFFAOYSA-N
XLogP5.48
TPSA106.84 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.71
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

4-[2-[[5-(benzenesulfonylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]benzoic acid
CID 23407035
2-[[5-(benzenesulfonylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(dimethylsulfamoyl)phenyl]propanamide
CID 23407036
methyl 2-[[5-(benzenesulfonylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 23406808
(2R)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide
CID 40990794
(2S)-N-(4-methyl-1,3-thiazol-2-yl)-2-[[5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 40990813
2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide
CID 4880185
(2R)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide
CID 7977672
2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide
CID 16536264
2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide
CID 4013035
(2R)-N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 2103628
2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide
CID 4037372
N-(4-phenyl-1,3-thiazol-2-yl)-2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)propanamide
CID 46303584

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(benzenesulfonylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide?
The IUPAC name of 2-[[5-(benzenesulfonylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide (CID 23407024) is 2-[[5-(benzenesulfonylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide.
What is the SMILES notation for 2-[[5-(benzenesulfonylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide?
The canonical SMILES for 2-[[5-(benzenesulfonylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide is CC(Sc1nnc(CS(=O)(=O)c2ccccc2)n1-c1ccccc1)C(=O)Nc1nc(-c2ccccc2)cs1.
What is the InChIKey of 2-[[5-(benzenesulfonylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide?
The InChIKey is DJRCFJBDMYNRNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N5O3S3/c1-19(25(33)29-26-28-23(17-36-26)20-11-5-2-6-12-20)37-27-31-30-24(32(27)21-13-7-3-8-14-21)18-38(34,35)22-15-9-4-10-16-22/h2-17,19H,18H2,1H3,(H,28,29,33).
What are the key properties of 2-[[5-(benzenesulfonylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide?
2-[[5-(benzenesulfonylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide has a molecular weight of 561.71 g/mol, XLogP of 5.48, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(benzenesulfonylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide is sourced from PubChem (CID 23407024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).