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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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).