N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)-2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]acetamide

C25H21N7OS — CID 24601262

IUPACN-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)-2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]acetamide
SMILESCc1nc2c3ccccc3nc(SCC(=O)Nc3c(C#N)c(C)c(C)n3-c3ccccc3)n2n1
InChIInChI=1S/C25H21N7OS/c1-15-16(2)31(18-9-5-4-6-10-18)23(20(15)13-26)29-22(33)14-34-25-28-21-12-8-7-11-19(21)24-27-17(3)30-32(24)25/h4-12H,14H2,1-3H3,(H,29,33)
InChIKeyMPFUJALRKUHFNM-UHFFFAOYSA-N
MW467.56 g/mol
LogP4.60
Rot. Bonds5

About N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)-2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]acetamide

N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)-2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]acetamide (PubChem CID 24601262) has the molecular formula C25H21N7OS and a molecular weight of 467.56 g/mol. Its IUPAC name is N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)-2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)-2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]acetamide
PubChem CID24601262
Molecular FormulaC25H21N7OS
Molecular Weight467.56 g/mol
Exact Mass467.15
IUPAC NameN-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)-2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]acetamide
SMILESCc1nc2c3ccccc3nc(SCC(=O)Nc3c(C#N)c(C)c(C)n3-c3ccccc3)n2n1
InChIInChI=1S/C25H21N7OS/c1-15-16(2)31(18-9-5-4-6-10-18)23(20(15)13-26)29-22(33)14-34-25-28-21-12-8-7-11-19(21)24-27-17(3)30-32(24)25/h4-12H,14H2,1-3H3,(H,29,33)
InChIKeyMPFUJALRKUHFNM-UHFFFAOYSA-N
XLogP4.60
TPSA100.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.56
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetamide
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N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)-2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]acetamide
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N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
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N-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-(1-methylbenzimidazol-2-yl)sulfanylacetamide
CID 27238877
2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 3374268
N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide
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CID 24592915
2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)acetamide
CID 16597754
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
2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)acetamide
CID 55493158
N-[(2,3-dimethylphenyl)carbamoyl]-2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]acetamide
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N-(2-methyl-6-propan-2-ylphenyl)-2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]acetamide
CID 46683994

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)-2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]acetamide?
The IUPAC name of N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)-2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]acetamide (CID 24601262) is N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)-2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)-2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]acetamide?
The canonical SMILES for N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)-2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]acetamide is Cc1nc2c3ccccc3nc(SCC(=O)Nc3c(C#N)c(C)c(C)n3-c3ccccc3)n2n1.
What is the InChIKey of N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)-2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]acetamide?
The InChIKey is MPFUJALRKUHFNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N7OS/c1-15-16(2)31(18-9-5-4-6-10-18)23(20(15)13-26)29-22(33)14-34-25-28-21-12-8-7-11-19(21)24-27-17(3)30-32(24)25/h4-12H,14H2,1-3H3,(H,29,33).
What are the key properties of N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)-2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]acetamide?
N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)-2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]acetamide has a molecular weight of 467.56 g/mol, XLogP of 4.60, 5 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-dimethyl-1-phenylpyrrol-2-yl)-2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]acetamide is sourced from PubChem (CID 24601262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).