N-(3,5-dimethylphenyl)-2-[4-(1-methylimidazole-2-carbonyl)quinolin-2-yl]sulfanylacetamide

C24H22N4O2S — CID 5101226

IUPACN-(3,5-dimethylphenyl)-2-[4-(1-methylimidazole-2-carbonyl)quinolin-2-yl]sulfanylacetamide
SMILESCc1cc(C)cc(NC(=O)CSc2cc(C(=O)c3nccn3C)c3ccccc3n2)c1
InChIInChI=1S/C24H22N4O2S/c1-15-10-16(2)12-17(11-15)26-21(29)14-31-22-13-19(18-6-4-5-7-20(18)27-22)23(30)24-25-8-9-28(24)3/h4-13H,14H2,1-3H3,(H,26,29)
InChIKeyTXDVOGQIRMNCLU-UHFFFAOYSA-N
MW430.53 g/mol
LogP4.55
Rot. Bonds6

About N-(3,5-dimethylphenyl)-2-[4-(1-methylimidazole-2-carbonyl)quinolin-2-yl]sulfanylacetamide

N-(3,5-dimethylphenyl)-2-[4-(1-methylimidazole-2-carbonyl)quinolin-2-yl]sulfanylacetamide (PubChem CID 5101226) has the molecular formula C24H22N4O2S and a molecular weight of 430.53 g/mol. Its IUPAC name is N-(3,5-dimethylphenyl)-2-[4-(1-methylimidazole-2-carbonyl)quinolin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(3,5-dimethylphenyl)-2-[4-(1-methylimidazole-2-carbonyl)quinolin-2-yl]sulfanylacetamide
PubChem CID5101226
Molecular FormulaC24H22N4O2S
Molecular Weight430.53 g/mol
Exact Mass430.15
IUPAC NameN-(3,5-dimethylphenyl)-2-[4-(1-methylimidazole-2-carbonyl)quinolin-2-yl]sulfanylacetamide
SMILESCc1cc(C)cc(NC(=O)CSc2cc(C(=O)c3nccn3C)c3ccccc3n2)c1
InChIInChI=1S/C24H22N4O2S/c1-15-10-16(2)12-17(11-15)26-21(29)14-31-22-13-19(18-6-4-5-7-20(18)27-22)23(30)24-25-8-9-28(24)3/h4-13H,14H2,1-3H3,(H,26,29)
InChIKeyTXDVOGQIRMNCLU-UHFFFAOYSA-N
XLogP4.55
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethylphenyl)-2-[4-(1-methylimidazole-2-carbonyl)quinolin-2-yl]sulfanylacetamide?
The IUPAC name of N-(3,5-dimethylphenyl)-2-[4-(1-methylimidazole-2-carbonyl)quinolin-2-yl]sulfanylacetamide (CID 5101226) is N-(3,5-dimethylphenyl)-2-[4-(1-methylimidazole-2-carbonyl)quinolin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-(3,5-dimethylphenyl)-2-[4-(1-methylimidazole-2-carbonyl)quinolin-2-yl]sulfanylacetamide?
The canonical SMILES for N-(3,5-dimethylphenyl)-2-[4-(1-methylimidazole-2-carbonyl)quinolin-2-yl]sulfanylacetamide is Cc1cc(C)cc(NC(=O)CSc2cc(C(=O)c3nccn3C)c3ccccc3n2)c1.
What is the InChIKey of N-(3,5-dimethylphenyl)-2-[4-(1-methylimidazole-2-carbonyl)quinolin-2-yl]sulfanylacetamide?
The InChIKey is TXDVOGQIRMNCLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O2S/c1-15-10-16(2)12-17(11-15)26-21(29)14-31-22-13-19(18-6-4-5-7-20(18)27-22)23(30)24-25-8-9-28(24)3/h4-13H,14H2,1-3H3,(H,26,29).
What are the key properties of N-(3,5-dimethylphenyl)-2-[4-(1-methylimidazole-2-carbonyl)quinolin-2-yl]sulfanylacetamide?
N-(3,5-dimethylphenyl)-2-[4-(1-methylimidazole-2-carbonyl)quinolin-2-yl]sulfanylacetamide has a molecular weight of 430.53 g/mol, XLogP of 4.55, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethylphenyl)-2-[4-(1-methylimidazole-2-carbonyl)quinolin-2-yl]sulfanylacetamide is sourced from PubChem (CID 5101226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).