N-[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C23H22N6O2S — CID 27543981

IUPACN-[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccccc1-n1cnnc1SCC(=O)Nc1c(C#N)c(C)c(C)n1Cc1ccco1
InChIInChI=1S/C23H22N6O2S/c1-15-7-4-5-9-20(15)29-14-25-27-23(29)32-13-21(30)26-22-19(11-24)16(2)17(3)28(22)12-18-8-6-10-31-18/h4-10,14H,12-13H2,1-3H3,(H,26,30)
InChIKeyRZANVLNTWZFNIC-UHFFFAOYSA-N
MW446.54 g/mol
LogP4.24
Rot. Bonds7

About N-[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 27543981) has the molecular formula C23H22N6O2S and a molecular weight of 446.54 g/mol. Its IUPAC name is N-[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID27543981
Molecular FormulaC23H22N6O2S
Molecular Weight446.54 g/mol
Exact Mass446.15
IUPAC NameN-[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccccc1-n1cnnc1SCC(=O)Nc1c(C#N)c(C)c(C)n1Cc1ccco1
InChIInChI=1S/C23H22N6O2S/c1-15-7-4-5-9-20(15)29-14-25-27-23(29)32-13-21(30)26-22-19(11-24)16(2)17(3)28(22)12-18-8-6-10-31-18/h4-10,14H,12-13H2,1-3H3,(H,26,30)
InChIKeyRZANVLNTWZFNIC-UHFFFAOYSA-N
XLogP4.24
TPSA101.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.54
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]-2-(2,3,5,6-tetramethylphenyl)sulfanylacetamide
CID 18267560
N-(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 46688911
N-[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]-2-(1-methylimidazol-2-yl)sulfanylacetamide
CID 16562276
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]acetamide
CID 4809247
N-[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]-2-(3,4-difluorophenyl)sulfanylacetamide
CID 7737236
N-(2-cyanoethyl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7257613
N-[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]-2-[(5-propan-2-yloxy-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 55984540
N-[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]-3-(1-phenyltetrazol-5-yl)sulfanylpropanamide
CID 52548278
N-[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]-2-(3-methoxyphenyl)sulfanylacetamide
CID 35041493
N-[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]-2-[[(1S)-2-methyl-1-phenylpropyl]amino]acetamide
CID 9132823
N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)-2-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 24523646
N-[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]-3-(2,5-dimethylphenyl)sulfanylpropanamide
CID 99171882

Frequently Asked Questions

What is the IUPAC name of N-[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 27543981) is N-[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1ccccc1-n1cnnc1SCC(=O)Nc1c(C#N)c(C)c(C)n1Cc1ccco1.
What is the InChIKey of N-[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is RZANVLNTWZFNIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O2S/c1-15-7-4-5-9-20(15)29-14-25-27-23(29)32-13-21(30)26-22-19(11-24)16(2)17(3)28(22)12-18-8-6-10-31-18/h4-10,14H,12-13H2,1-3H3,(H,26,30).
What are the key properties of N-[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 446.54 g/mol, XLogP of 4.24, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 27543981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).