N-(3-cyano-4,5-dimethylfuran-2-yl)-2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanamide

C27H27N5O4S2 — CID 23408091

IUPACN-(3-cyano-4,5-dimethylfuran-2-yl)-2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanamide
SMILESCCC(Sc1nnc(CS(=O)(=O)c2ccc(C)cc2)n1-c1ccccc1)C(=O)Nc1oc(C)c(C)c1C#N
InChIInChI=1S/C27H27N5O4S2/c1-5-23(25(33)29-26-22(15-28)18(3)19(4)36-26)37-27-31-30-24(32(27)20-9-7-6-8-10-20)16-38(34,35)21-13-11-17(2)12-14-21/h6-14,23H,5,16H2,1-4H3,(H,29,33)
InChIKeyGMEDJEWDJYHYEZ-UHFFFAOYSA-N
MW549.68 g/mol
LogP5.14
Rot. Bonds9

About N-(3-cyano-4,5-dimethylfuran-2-yl)-2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanamide

N-(3-cyano-4,5-dimethylfuran-2-yl)-2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanamide (PubChem CID 23408091) has the molecular formula C27H27N5O4S2 and a molecular weight of 549.68 g/mol. Its IUPAC name is N-(3-cyano-4,5-dimethylfuran-2-yl)-2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanamide.

Molecular Properties

Compound NameN-(3-cyano-4,5-dimethylfuran-2-yl)-2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanamide
PubChem CID23408091
Molecular FormulaC27H27N5O4S2
Molecular Weight549.68 g/mol
Exact Mass549.15
IUPAC NameN-(3-cyano-4,5-dimethylfuran-2-yl)-2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanamide
SMILESCCC(Sc1nnc(CS(=O)(=O)c2ccc(C)cc2)n1-c1ccccc1)C(=O)Nc1oc(C)c(C)c1C#N
InChIInChI=1S/C27H27N5O4S2/c1-5-23(25(33)29-26-22(15-28)18(3)19(4)36-26)37-27-31-30-24(32(27)20-9-7-6-8-10-20)16-38(34,35)21-13-11-17(2)12-14-21/h6-14,23H,5,16H2,1-4H3,(H,29,33)
InChIKeyGMEDJEWDJYHYEZ-UHFFFAOYSA-N
XLogP5.14
TPSA130.88 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.68
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-(3,5-dimethylphenyl)-2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanamide
CID 23408070
2-[[5-(benzenesulfonylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chlorophenyl)butanamide
CID 23407047
2-[[5-(benzenesulfonylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]butanamide
CID 23407048
4-[2-[[4-ethyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]butanoylamino]benzoic acid
CID 23407568
2-[[5-(benzenesulfonylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethylphenyl)butanamide
CID 23406270
methyl 2-[[5-(benzenesulfonylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 23406808
N-(3-cyano-4,5-dimethylfuran-2-yl)-2-[[4-methyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 21013281
N-(2-ethyl-6-methylphenyl)-2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 23407915
2-[[5-(benzenesulfonylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)butanamide
CID 23406478
N-(4-ethylphenyl)-2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 23407899
2-[[5-(benzenesulfonylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(dimethylsulfamoyl)phenyl]propanamide
CID 23407036
N-(4-acetamidophenyl)-2-[[5-(benzenesulfonylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]butanamide
CID 23406488

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4,5-dimethylfuran-2-yl)-2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanamide?
The IUPAC name of N-(3-cyano-4,5-dimethylfuran-2-yl)-2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanamide (CID 23408091) is N-(3-cyano-4,5-dimethylfuran-2-yl)-2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanamide.
What is the SMILES notation for N-(3-cyano-4,5-dimethylfuran-2-yl)-2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanamide?
The canonical SMILES for N-(3-cyano-4,5-dimethylfuran-2-yl)-2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanamide is CCC(Sc1nnc(CS(=O)(=O)c2ccc(C)cc2)n1-c1ccccc1)C(=O)Nc1oc(C)c(C)c1C#N.
What is the InChIKey of N-(3-cyano-4,5-dimethylfuran-2-yl)-2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanamide?
The InChIKey is GMEDJEWDJYHYEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O4S2/c1-5-23(25(33)29-26-22(15-28)18(3)19(4)36-26)37-27-31-30-24(32(27)20-9-7-6-8-10-20)16-38(34,35)21-13-11-17(2)12-14-21/h6-14,23H,5,16H2,1-4H3,(H,29,33).
What are the key properties of N-(3-cyano-4,5-dimethylfuran-2-yl)-2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanamide?
N-(3-cyano-4,5-dimethylfuran-2-yl)-2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanamide has a molecular weight of 549.68 g/mol, XLogP of 5.14, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-4,5-dimethylfuran-2-yl)-2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanamide is sourced from PubChem (CID 23408091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).