N-(3-cyano-4,5-dimethylfuran-2-yl)-2-[[4-methyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide

C21H23N5O2S2 — CID 21013281

IUPACN-(3-cyano-4,5-dimethylfuran-2-yl)-2-[[4-methyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCc1ccc(SCc2nnc(SC(C)C(=O)Nc3oc(C)c(C)c3C#N)n2C)cc1
InChIInChI=1S/C21H23N5O2S2/c1-12-6-8-16(9-7-12)29-11-18-24-25-21(26(18)5)30-15(4)19(27)23-20-17(10-22)13(2)14(3)28-20/h6-9,15H,11H2,1-5H3,(H,23,27)
InChIKeyJYTMACZMSDFJDQ-UHFFFAOYSA-N
MW441.58 g/mol
LogP4.62
Rot. Bonds7

About N-(3-cyano-4,5-dimethylfuran-2-yl)-2-[[4-methyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide

N-(3-cyano-4,5-dimethylfuran-2-yl)-2-[[4-methyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 21013281) has the molecular formula C21H23N5O2S2 and a molecular weight of 441.58 g/mol. Its IUPAC name is N-(3-cyano-4,5-dimethylfuran-2-yl)-2-[[4-methyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound NameN-(3-cyano-4,5-dimethylfuran-2-yl)-2-[[4-methyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID21013281
Molecular FormulaC21H23N5O2S2
Molecular Weight441.58 g/mol
Exact Mass441.13
IUPAC NameN-(3-cyano-4,5-dimethylfuran-2-yl)-2-[[4-methyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCc1ccc(SCc2nnc(SC(C)C(=O)Nc3oc(C)c(C)c3C#N)n2C)cc1
InChIInChI=1S/C21H23N5O2S2/c1-12-6-8-16(9-7-12)29-11-18-24-25-21(26(18)5)30-15(4)19(27)23-20-17(10-22)13(2)14(3)28-20/h6-9,15H,11H2,1-5H3,(H,23,27)
InChIKeyJYTMACZMSDFJDQ-UHFFFAOYSA-N
XLogP4.62
TPSA96.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.58
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(3-cyano-4,5-dimethylfuran-2-yl)-2-[[4-methyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21013293
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[4-methyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 21013291
N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[[4-methyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]butanamide
CID 21013333
N-[4-(dimethylsulfamoyl)phenyl]-2-[[4-methyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 21013306
N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[[4-ethyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 21013550
N-(3-cyano-4,5-dimethylfuran-2-yl)-2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide
CID 46304476
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
2-[[4-methyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)butanamide
CID 21013316
4-[2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]benzoic acid
CID 23406005
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[[4-methyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21013195
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[4-methyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21013194
(2S)-N-(4-methylphenyl)-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7360180

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4,5-dimethylfuran-2-yl)-2-[[4-methyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of 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) is N-(3-cyano-4,5-dimethylfuran-2-yl)-2-[[4-methyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for N-(3-cyano-4,5-dimethylfuran-2-yl)-2-[[4-methyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for N-(3-cyano-4,5-dimethylfuran-2-yl)-2-[[4-methyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide is Cc1ccc(SCc2nnc(SC(C)C(=O)Nc3oc(C)c(C)c3C#N)n2C)cc1.
What is the InChIKey of N-(3-cyano-4,5-dimethylfuran-2-yl)-2-[[4-methyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is JYTMACZMSDFJDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O2S2/c1-12-6-8-16(9-7-12)29-11-18-24-25-21(26(18)5)30-15(4)19(27)23-20-17(10-22)13(2)14(3)28-20/h6-9,15H,11H2,1-5H3,(H,23,27).
What are the key properties of N-(3-cyano-4,5-dimethylfuran-2-yl)-2-[[4-methyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide?
N-(3-cyano-4,5-dimethylfuran-2-yl)-2-[[4-methyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 441.58 g/mol, XLogP of 4.62, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-4,5-dimethylfuran-2-yl)-2-[[4-methyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 21013281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).