(2R)-2-(benzimidazolo[1,2-c]quinazolin-6-ylsulfanyl)-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]propan-1-one

C24H26N4OS — CID 7173202

IUPAC(2R)-2-(benzimidazolo[1,2-c]quinazolin-6-ylsulfanyl)-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]propan-1-one
SMILESC[C@@H]1CCC[C@H](C)N1C(=O)[C@@H](C)Sc1nc2ccccc2c2nc3ccccc3n12
InChIInChI=1S/C24H26N4OS/c1-15-9-8-10-16(2)27(15)23(29)17(3)30-24-26-19-12-5-4-11-18(19)22-25-20-13-6-7-14-21(20)28(22)24/h4-7,11-17H,8-10H2,1-3H3/t15-,16+,17-/m1/s1
InChIKeyCGDGSKUAAJSHMV-IXDOHACOSA-N
MW418.57 g/mol
LogP5.31
Rot. Bonds3

About (2R)-2-(benzimidazolo[1,2-c]quinazolin-6-ylsulfanyl)-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]propan-1-one

(2R)-2-(benzimidazolo[1,2-c]quinazolin-6-ylsulfanyl)-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]propan-1-one (PubChem CID 7173202) has the molecular formula C24H26N4OS and a molecular weight of 418.57 g/mol. Its IUPAC name is (2R)-2-(benzimidazolo[1,2-c]quinazolin-6-ylsulfanyl)-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2R)-2-(benzimidazolo[1,2-c]quinazolin-6-ylsulfanyl)-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]propan-1-one
PubChem CID7173202
Molecular FormulaC24H26N4OS
Molecular Weight418.57 g/mol
Exact Mass418.18
IUPAC Name(2R)-2-(benzimidazolo[1,2-c]quinazolin-6-ylsulfanyl)-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]propan-1-one
SMILESC[C@@H]1CCC[C@H](C)N1C(=O)[C@@H](C)Sc1nc2ccccc2c2nc3ccccc3n12
InChIInChI=1S/C24H26N4OS/c1-15-9-8-10-16(2)27(15)23(29)17(3)30-24-26-19-12-5-4-11-18(19)22-25-20-13-6-7-14-21(20)28(22)24/h4-7,11-17H,8-10H2,1-3H3/t15-,16+,17-/m1/s1
InChIKeyCGDGSKUAAJSHMV-IXDOHACOSA-N
XLogP5.31
TPSA50.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.57
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Launch Full Analysis

Related Compounds

ethyl 1-[2-(benzimidazolo[1,2-c]quinazolin-6-ylsulfanyl)propanoyl]piperidine-4-carboxylate
CID 42972638
2-(benzimidazolo[1,2-c]quinazolin-6-ylsulfanyl)-N-(2-methylpropyl)propanamide
CID 55420439
(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-(1-phenyltetrazol-5-yl)sulfanylpropan-1-one
CID 7465456
(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-(1-phenyltetrazol-5-yl)sulfanylpropan-1-one
CID 7465454
2-(benzimidazolo[1,2-c]quinazolin-6-ylsulfanyl)-N-cyclohexyl-N-ethylacetamide
CID 7173243
2-(benzimidazolo[1,2-c]quinazolin-6-ylsulfanyl)-N-cyclopentylacetamide
CID 5025656
(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylpropan-1-one
CID 7296339
2-(benzimidazolo[1,2-c]quinazolin-6-ylsulfanyl)-1-(2-ethylpiperidin-1-yl)ethanone
CID 18266570
2-(benzimidazolo[1,2-c]quinazolin-6-ylsulfanyl)-N-(3-methylbutyl)acetamide
CID 4790109
2-(benzimidazolo[1,2-c]quinazolin-6-ylsulfanyl)-N-(2-phenylpropyl)acetamide
CID 18272930
2-(benzimidazolo[1,2-c]quinazolin-6-ylsulfanyl)-N-[(2S)-2-cyano-3-methylbutan-2-yl]acetamide
CID 7043316
ethyl 2-[(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]sulfanyl-1-ethylbenzimidazole-5-carboxylate
CID 11917567

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(benzimidazolo[1,2-c]quinazolin-6-ylsulfanyl)-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]propan-1-one?
The IUPAC name of (2R)-2-(benzimidazolo[1,2-c]quinazolin-6-ylsulfanyl)-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]propan-1-one (CID 7173202) is (2R)-2-(benzimidazolo[1,2-c]quinazolin-6-ylsulfanyl)-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]propan-1-one.
What is the SMILES notation for (2R)-2-(benzimidazolo[1,2-c]quinazolin-6-ylsulfanyl)-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]propan-1-one?
The canonical SMILES for (2R)-2-(benzimidazolo[1,2-c]quinazolin-6-ylsulfanyl)-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]propan-1-one is C[C@@H]1CCC[C@H](C)N1C(=O)[C@@H](C)Sc1nc2ccccc2c2nc3ccccc3n12.
What is the InChIKey of (2R)-2-(benzimidazolo[1,2-c]quinazolin-6-ylsulfanyl)-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]propan-1-one?
The InChIKey is CGDGSKUAAJSHMV-IXDOHACOSA-N. The full InChI is InChI=1S/C24H26N4OS/c1-15-9-8-10-16(2)27(15)23(29)17(3)30-24-26-19-12-5-4-11-18(19)22-25-20-13-6-7-14-21(20)28(22)24/h4-7,11-17H,8-10H2,1-3H3/t15-,16+,17-/m1/s1.
What are the key properties of (2R)-2-(benzimidazolo[1,2-c]quinazolin-6-ylsulfanyl)-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]propan-1-one?
(2R)-2-(benzimidazolo[1,2-c]quinazolin-6-ylsulfanyl)-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]propan-1-one has a molecular weight of 418.57 g/mol, XLogP of 5.31, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(benzimidazolo[1,2-c]quinazolin-6-ylsulfanyl)-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]propan-1-one is sourced from PubChem (CID 7173202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).