N-benzyl-2-[4-(1-methylimidazole-2-carbonyl)quinolin-2-yl]sulfanylacetamide

C23H20N4O2S — CID 4582563

IUPACN-benzyl-2-[4-(1-methylimidazole-2-carbonyl)quinolin-2-yl]sulfanylacetamide
SMILESCn1ccnc1C(=O)c1cc(SCC(=O)NCc2ccccc2)nc2ccccc12
InChIInChI=1S/C23H20N4O2S/c1-27-12-11-24-23(27)22(29)18-13-21(26-19-10-6-5-9-17(18)19)30-15-20(28)25-14-16-7-3-2-4-8-16/h2-13H,14-15H2,1H3,(H,25,28)
InChIKeyISQCATXJPUSVCB-UHFFFAOYSA-N
MW416.51 g/mol
LogP3.61
Rot. Bonds7

About N-benzyl-2-[4-(1-methylimidazole-2-carbonyl)quinolin-2-yl]sulfanylacetamide

N-benzyl-2-[4-(1-methylimidazole-2-carbonyl)quinolin-2-yl]sulfanylacetamide (PubChem CID 4582563) has the molecular formula C23H20N4O2S and a molecular weight of 416.51 g/mol. Its IUPAC name is N-benzyl-2-[4-(1-methylimidazole-2-carbonyl)quinolin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-benzyl-2-[4-(1-methylimidazole-2-carbonyl)quinolin-2-yl]sulfanylacetamide
PubChem CID4582563
Molecular FormulaC23H20N4O2S
Molecular Weight416.51 g/mol
Exact Mass416.13
IUPAC NameN-benzyl-2-[4-(1-methylimidazole-2-carbonyl)quinolin-2-yl]sulfanylacetamide
SMILESCn1ccnc1C(=O)c1cc(SCC(=O)NCc2ccccc2)nc2ccccc12
InChIInChI=1S/C23H20N4O2S/c1-27-12-11-24-23(27)22(29)18-13-21(26-19-10-6-5-9-17(18)19)30-15-20(28)25-14-16-7-3-2-4-8-16/h2-13H,14-15H2,1H3,(H,25,28)
InChIKeyISQCATXJPUSVCB-UHFFFAOYSA-N
XLogP3.61
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.51
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-(dimethylamino)propyl]-5-(3-methylbutyl)-2-[[1-methyl-4-[[4-[(E)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carbonyl]amino]-1,3-thiazole-4-carboxamide
CID 23729591
N-[2-[3-(piperazin-1-ylmethyl)imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]quinoline-2-carboxamide
CID 25232345
N-(2-oxo-2-phenylethyl)-2-(quinazolin-4-ylsulfanyl)acetamide
CID 1503574
2-[4-(1-methylimidazole-2-carbonyl)quinolin-2-yl]sulfanyl-N-(3-methylphenyl)acetamide
CID 3954221
N-(2,6-dimethylphenyl)-2-[4-(1-methylimidazole-2-carbonyl)quinolin-2-yl]sulfanylacetamide
CID 4987931
N-methyl-2-[4-(1-methylimidazole-2-carbonyl)quinolin-2-yl]sulfanyl-N-phenylacetamide
CID 5008348
N-(3,5-dimethylphenyl)-2-[4-(1-methylimidazole-2-carbonyl)quinolin-2-yl]sulfanylacetamide
CID 5101226
N-[3-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-yl)phenyl]quinoline-2-carboxamide
CID 7151255
N-(4-(2,3-dihydroimidazo[2,1-b]thiazol-6-yl)phenyl)quinoline-2-carboxamide
CID 7151300
4-[[3-[(4-methylphenyl)methyl]imidazo[4,5-c]pyridin-2-yl]sulfanylmethyl]-N-(2-phenylethyl)benzamide
CID 16011962
N-Cyclopropyl-4-[(2-{[(4-methylphenyl)methyl]sulfanyl}-3H-imidazo[4,5-B]pyridin-3-YL)methyl]benzamide
CID 16020880
4-[(2-{[(4-Methylphenyl)methyl]sulfanyl}-3H-imidazo[4,5-B]pyridin-3-YL)methyl]-N-(2-phenylethyl)benzamide
CID 16020882

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[4-(1-methylimidazole-2-carbonyl)quinolin-2-yl]sulfanylacetamide?
The IUPAC name of N-benzyl-2-[4-(1-methylimidazole-2-carbonyl)quinolin-2-yl]sulfanylacetamide (CID 4582563) is N-benzyl-2-[4-(1-methylimidazole-2-carbonyl)quinolin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-benzyl-2-[4-(1-methylimidazole-2-carbonyl)quinolin-2-yl]sulfanylacetamide?
The canonical SMILES for N-benzyl-2-[4-(1-methylimidazole-2-carbonyl)quinolin-2-yl]sulfanylacetamide is Cn1ccnc1C(=O)c1cc(SCC(=O)NCc2ccccc2)nc2ccccc12.
What is the InChIKey of N-benzyl-2-[4-(1-methylimidazole-2-carbonyl)quinolin-2-yl]sulfanylacetamide?
The InChIKey is ISQCATXJPUSVCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O2S/c1-27-12-11-24-23(27)22(29)18-13-21(26-19-10-6-5-9-17(18)19)30-15-20(28)25-14-16-7-3-2-4-8-16/h2-13H,14-15H2,1H3,(H,25,28).
What are the key properties of N-benzyl-2-[4-(1-methylimidazole-2-carbonyl)quinolin-2-yl]sulfanylacetamide?
N-benzyl-2-[4-(1-methylimidazole-2-carbonyl)quinolin-2-yl]sulfanylacetamide has a molecular weight of 416.51 g/mol, XLogP of 3.61, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[4-(1-methylimidazole-2-carbonyl)quinolin-2-yl]sulfanylacetamide is sourced from PubChem (CID 4582563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).