N-[8-(1H-benzimidazol-2-ylsulfinylmethyl)-1-ethyl-3,4-dihydro-2H-quinolin-4-yl]-N-methylacetamide

C22H26N4O2S — CID 15053293

IUPACN-[8-(1H-benzimidazol-2-ylsulfinylmethyl)-1-ethyl-3,4-dihydro-2H-quinolin-4-yl]-N-methylacetamide
SMILESCCN1CCC(N(C)C(C)=O)c2cccc(CS(=O)c3nc4ccccc4[nH]3)c21
InChIInChI=1S/C22H26N4O2S/c1-4-26-13-12-20(25(3)15(2)27)17-9-7-8-16(21(17)26)14-29(28)22-23-18-10-5-6-11-19(18)24-22/h5-11,20H,4,12-14H2,1-3H3,(H,23,24)
InChIKeyVYHGSFQYARUNPU-UHFFFAOYSA-N
MW410.54 g/mol
LogP3.62
Rot. Bonds5

About N-[8-(1H-benzimidazol-2-ylsulfinylmethyl)-1-ethyl-3,4-dihydro-2H-quinolin-4-yl]-N-methylacetamide

N-[8-(1H-benzimidazol-2-ylsulfinylmethyl)-1-ethyl-3,4-dihydro-2H-quinolin-4-yl]-N-methylacetamide (PubChem CID 15053293) has the molecular formula C22H26N4O2S and a molecular weight of 410.54 g/mol. Its IUPAC name is N-[8-(1H-benzimidazol-2-ylsulfinylmethyl)-1-ethyl-3,4-dihydro-2H-quinolin-4-yl]-N-methylacetamide.

Molecular Properties

Compound NameN-[8-(1H-benzimidazol-2-ylsulfinylmethyl)-1-ethyl-3,4-dihydro-2H-quinolin-4-yl]-N-methylacetamide
PubChem CID15053293
Molecular FormulaC22H26N4O2S
Molecular Weight410.54 g/mol
Exact Mass410.18
IUPAC NameN-[8-(1H-benzimidazol-2-ylsulfinylmethyl)-1-ethyl-3,4-dihydro-2H-quinolin-4-yl]-N-methylacetamide
SMILESCCN1CCC(N(C)C(C)=O)c2cccc(CS(=O)c3nc4ccccc4[nH]3)c21
InChIInChI=1S/C22H26N4O2S/c1-4-26-13-12-20(25(3)15(2)27)17-9-7-8-16(21(17)26)14-29(28)22-23-18-10-5-6-11-19(18)24-22/h5-11,20H,4,12-14H2,1-3H3,(H,23,24)
InChIKeyVYHGSFQYARUNPU-UHFFFAOYSA-N
XLogP3.62
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

8-(1H-benzimidazol-2-ylsulfinylmethyl)-1,4-dimethyl-3,4-dihydro-2H-quinoline
CID 15053227
8'-(1H-benzimidazol-2-ylsulfinylmethyl)-1'-ethylspiro[1,3-dioxolane-2,4'-2,3-dihydroquinoline]
CID 14685800
N,1-diethyl-8-[(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-N-prop-2-enyl-3,4-dihydro-2H-quinolin-4-amine
CID 14685819
1-ethyl-8-[(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-4-methyl-3,4-dihydro-2H-quinoline
CID 15053261
2-[[8-(1H-benzimidazol-2-ylsulfinylmethyl)-1-ethyl-3,4-dihydro-2H-quinolin-6-yl]-methylamino]ethanol
CID 139641288
8-(1H-benzimidazol-2-ylsulfinylmethyl)-1-methyl-2,3-dihydroquinolin-4-one
CID 15053271
8-(1H-benzimidazol-2-ylsulfinylmethyl)-1-benzyl-3,4-dihydro-2H-quinoline
CID 15053225
2-[(4-methylfuran-3-yl)methylsulfinyl]-1H-benzimidazole
CID 67700268
8-(1H-benzimidazol-2-ylsulfanylmethyl)-1-ethyl-N-methyl-3,4-dihydro-2H-quinolin-4-amine
CID 14685792
tert-butyl 2-(1H-benzimidazol-2-ylsulfinylmethyl)pyrrolidine-1-carboxylate
CID 71631503
2-amino-3-(1H-benzimidazol-2-ylsulfinylmethyl)-4-methylbenzoic acid
CID 70232656
8-[(6-methoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-1-prop-2-enyl-3,4-dihydro-2H-quinoline
CID 15053218

Frequently Asked Questions

What is the IUPAC name of N-[8-(1H-benzimidazol-2-ylsulfinylmethyl)-1-ethyl-3,4-dihydro-2H-quinolin-4-yl]-N-methylacetamide?
The IUPAC name of N-[8-(1H-benzimidazol-2-ylsulfinylmethyl)-1-ethyl-3,4-dihydro-2H-quinolin-4-yl]-N-methylacetamide (CID 15053293) is N-[8-(1H-benzimidazol-2-ylsulfinylmethyl)-1-ethyl-3,4-dihydro-2H-quinolin-4-yl]-N-methylacetamide.
What is the SMILES notation for N-[8-(1H-benzimidazol-2-ylsulfinylmethyl)-1-ethyl-3,4-dihydro-2H-quinolin-4-yl]-N-methylacetamide?
The canonical SMILES for N-[8-(1H-benzimidazol-2-ylsulfinylmethyl)-1-ethyl-3,4-dihydro-2H-quinolin-4-yl]-N-methylacetamide is CCN1CCC(N(C)C(C)=O)c2cccc(CS(=O)c3nc4ccccc4[nH]3)c21.
What is the InChIKey of N-[8-(1H-benzimidazol-2-ylsulfinylmethyl)-1-ethyl-3,4-dihydro-2H-quinolin-4-yl]-N-methylacetamide?
The InChIKey is VYHGSFQYARUNPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O2S/c1-4-26-13-12-20(25(3)15(2)27)17-9-7-8-16(21(17)26)14-29(28)22-23-18-10-5-6-11-19(18)24-22/h5-11,20H,4,12-14H2,1-3H3,(H,23,24).
What are the key properties of N-[8-(1H-benzimidazol-2-ylsulfinylmethyl)-1-ethyl-3,4-dihydro-2H-quinolin-4-yl]-N-methylacetamide?
N-[8-(1H-benzimidazol-2-ylsulfinylmethyl)-1-ethyl-3,4-dihydro-2H-quinolin-4-yl]-N-methylacetamide has a molecular weight of 410.54 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[8-(1H-benzimidazol-2-ylsulfinylmethyl)-1-ethyl-3,4-dihydro-2H-quinolin-4-yl]-N-methylacetamide is sourced from PubChem (CID 15053293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).