N-[3-cyano-1-(4-methoxyphenyl)-4,5-dimethylpyrrol-2-yl]-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C20H22N6O2S — CID 24585095

IUPACN-[3-cyano-1-(4-methoxyphenyl)-4,5-dimethylpyrrol-2-yl]-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCn1cnnc1SCC(=O)Nc1c(C#N)c(C)c(C)n1-c1ccc(OC)cc1
InChIInChI=1S/C20H22N6O2S/c1-5-25-12-22-24-20(25)29-11-18(27)23-19-17(10-21)13(2)14(3)26(19)15-6-8-16(28-4)9-7-15/h6-9,12H,5,11H2,1-4H3,(H,23,27)
InChIKeyJQXWNJMVCJCCBW-UHFFFAOYSA-N
MW410.50 g/mol
LogP3.32
Rot. Bonds7

About N-[3-cyano-1-(4-methoxyphenyl)-4,5-dimethylpyrrol-2-yl]-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-[3-cyano-1-(4-methoxyphenyl)-4,5-dimethylpyrrol-2-yl]-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 24585095) has the molecular formula C20H22N6O2S and a molecular weight of 410.50 g/mol. Its IUPAC name is N-[3-cyano-1-(4-methoxyphenyl)-4,5-dimethylpyrrol-2-yl]-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[3-cyano-1-(4-methoxyphenyl)-4,5-dimethylpyrrol-2-yl]-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID24585095
Molecular FormulaC20H22N6O2S
Molecular Weight410.50 g/mol
Exact Mass410.15
IUPAC NameN-[3-cyano-1-(4-methoxyphenyl)-4,5-dimethylpyrrol-2-yl]-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCn1cnnc1SCC(=O)Nc1c(C#N)c(C)c(C)n1-c1ccc(OC)cc1
InChIInChI=1S/C20H22N6O2S/c1-5-25-12-22-24-20(25)29-11-18(27)23-19-17(10-21)13(2)14(3)26(19)15-6-8-16(28-4)9-7-15/h6-9,12H,5,11H2,1-4H3,(H,23,27)
InChIKeyJQXWNJMVCJCCBW-UHFFFAOYSA-N
XLogP3.32
TPSA97.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[3-cyano-1-(4-methoxyphenyl)-4,5-dimethylpyrrol-2-yl]-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 24584950
N-[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 33489002
N-[3-cyano-1-(4-methoxyphenyl)-4,5-dimethylpyrrol-2-yl]-2-methylsulfanylacetamide
CID 51119050
N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 16598251
2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)acetamide
CID 16599562
N-[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 33495553
2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[3-cyano-1-(4-methoxyphenyl)-4,5-dimethylpyrrol-2-yl]acetamide
CID 24584932
N-[3-cyano-1-(4-methoxyphenyl)-4,5-dimethylpyrrol-2-yl]-2-(methylamino)acetamide
CID 18131908
N-[3-cyano-1-(4-methoxyphenyl)-4,5-dimethylpyrrol-2-yl]-2-(prop-2-ynylamino)acetamide
CID 18132003
2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]acetamide
CID 46641537
N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 16592423
2-[[2-(tert-butylamino)-2-oxoethyl]-ethylamino]-N-[3-cyano-1-(4-methoxyphenyl)-4,5-dimethylpyrrol-2-yl]acetamide
CID 35800993

Frequently Asked Questions

What is the IUPAC name of N-[3-cyano-1-(4-methoxyphenyl)-4,5-dimethylpyrrol-2-yl]-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-[3-cyano-1-(4-methoxyphenyl)-4,5-dimethylpyrrol-2-yl]-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 24585095) is N-[3-cyano-1-(4-methoxyphenyl)-4,5-dimethylpyrrol-2-yl]-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[3-cyano-1-(4-methoxyphenyl)-4,5-dimethylpyrrol-2-yl]-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-[3-cyano-1-(4-methoxyphenyl)-4,5-dimethylpyrrol-2-yl]-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is CCn1cnnc1SCC(=O)Nc1c(C#N)c(C)c(C)n1-c1ccc(OC)cc1.
What is the InChIKey of N-[3-cyano-1-(4-methoxyphenyl)-4,5-dimethylpyrrol-2-yl]-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is JQXWNJMVCJCCBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O2S/c1-5-25-12-22-24-20(25)29-11-18(27)23-19-17(10-21)13(2)14(3)26(19)15-6-8-16(28-4)9-7-15/h6-9,12H,5,11H2,1-4H3,(H,23,27).
What are the key properties of N-[3-cyano-1-(4-methoxyphenyl)-4,5-dimethylpyrrol-2-yl]-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-[3-cyano-1-(4-methoxyphenyl)-4,5-dimethylpyrrol-2-yl]-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 410.50 g/mol, XLogP of 3.32, 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-(4-methoxyphenyl)-4,5-dimethylpyrrol-2-yl]-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 24585095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).