(5S)-3-benzyl-5-ethyl-5-methyl-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-6H-benzo[h]quinazolin-4-one

C29H33N3O2S — CID 1297675

IUPAC(5S)-3-benzyl-5-ethyl-5-methyl-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-6H-benzo[h]quinazolin-4-one
SMILESCC[C@@]1(C)Cc2ccccc2-c2nc(SCC(=O)N3CCCCC3)n(Cc3ccccc3)c(=O)c21
InChIInChI=1S/C29H33N3O2S/c1-3-29(2)18-22-14-8-9-15-23(22)26-25(29)27(34)32(19-21-12-6-4-7-13-21)28(30-26)35-20-24(33)31-16-10-5-11-17-31/h4,6-9,12-15H,3,5,10-11,16-20H2,1-2H3/t29-/m0/s1
InChIKeyQKNBGRKXHFWXIA-LJAQVGFWSA-N
MW487.67 g/mol
LogP5.29
Rot. Bonds6

About (5S)-3-benzyl-5-ethyl-5-methyl-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-6H-benzo[h]quinazolin-4-one

(5S)-3-benzyl-5-ethyl-5-methyl-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-6H-benzo[h]quinazolin-4-one (PubChem CID 1297675) has the molecular formula C29H33N3O2S and a molecular weight of 487.67 g/mol. Its IUPAC name is (5S)-3-benzyl-5-ethyl-5-methyl-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-6H-benzo[h]quinazolin-4-one.

Molecular Properties

Compound Name(5S)-3-benzyl-5-ethyl-5-methyl-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-6H-benzo[h]quinazolin-4-one
PubChem CID1297675
Molecular FormulaC29H33N3O2S
Molecular Weight487.67 g/mol
Exact Mass487.23
IUPAC Name(5S)-3-benzyl-5-ethyl-5-methyl-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-6H-benzo[h]quinazolin-4-one
SMILESCC[C@@]1(C)Cc2ccccc2-c2nc(SCC(=O)N3CCCCC3)n(Cc3ccccc3)c(=O)c21
InChIInChI=1S/C29H33N3O2S/c1-3-29(2)18-22-14-8-9-15-23(22)26-25(29)27(34)32(19-21-12-6-4-7-13-21)28(30-26)35-20-24(33)31-16-10-5-11-17-31/h4,6-9,12-15H,3,5,10-11,16-20H2,1-2H3/t29-/m0/s1
InChIKeyQKNBGRKXHFWXIA-LJAQVGFWSA-N
XLogP5.29
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.67
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (5S)-3-benzyl-5-ethyl-5-methyl-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-6H-benzo[h]quinazolin-4-one with MolForge

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Launch Full Analysis

Related Compounds

5-ethyl-5-methyl-2-(3-methylbutylsulfanyl)-3-(2-phenylethyl)-6H-benzo[h]quinazolin-4-one
CID 3850798
ethyl 2-[[(9S)-15-benzyl-9-ethyl-9-methyl-11-oxo-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-13-yl]sulfanyl]acetate
CID 51551205
3-benzyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylquinazolin-4-one
CID 1071926
2-(3-benzyl-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl)sulfanyl-N-(2-chlorophenyl)acetamide
CID 2068892
5-ethyl-5-methyl-2-(2-methylprop-2-enylsulfanyl)-3-phenyl-6H-benzo[h]quinazolin-4-one
CID 3463492
2-[3-[(4-methylphenyl)methyl]-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl]sulfanylacetamide
CID 1126088
N-(4-chlorophenyl)-2-[[(5S)-5-ethyl-3,5-dimethyl-4-oxo-6H-benzo[h]quinazolin-2-yl]sulfanyl]acetamide
CID 1492109
N-benzhydryl-2-[[(5S)-5-ethyl-5-methyl-4-oxo-3-phenyl-6H-benzo[h]quinazolin-2-yl]sulfanyl]acetamide
CID 2721930
5-ethyl-3-(2-hydroxyethyl)-5-methyl-2-phenyl-6H-benzo[h]quinazolin-4-one
CID 3732366
(5R)-5-ethyl-2-hydrazinyl-5-methyl-3-(2-phenylethyl)-6H-benzo[h]quinazolin-4-one
CID 7509543
ethyl 2-[[(9S)-9-ethyl-9-methyl-11-oxo-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-13-yl]sulfanyl]acetate
CID 1397027
1-(azepan-1-yl)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 78764585

Frequently Asked Questions

What is the IUPAC name of (5S)-3-benzyl-5-ethyl-5-methyl-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-6H-benzo[h]quinazolin-4-one?
The IUPAC name of (5S)-3-benzyl-5-ethyl-5-methyl-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-6H-benzo[h]quinazolin-4-one (CID 1297675) is (5S)-3-benzyl-5-ethyl-5-methyl-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-6H-benzo[h]quinazolin-4-one.
What is the SMILES notation for (5S)-3-benzyl-5-ethyl-5-methyl-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-6H-benzo[h]quinazolin-4-one?
The canonical SMILES for (5S)-3-benzyl-5-ethyl-5-methyl-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-6H-benzo[h]quinazolin-4-one is CC[C@@]1(C)Cc2ccccc2-c2nc(SCC(=O)N3CCCCC3)n(Cc3ccccc3)c(=O)c21.
What is the InChIKey of (5S)-3-benzyl-5-ethyl-5-methyl-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-6H-benzo[h]quinazolin-4-one?
The InChIKey is QKNBGRKXHFWXIA-LJAQVGFWSA-N. The full InChI is InChI=1S/C29H33N3O2S/c1-3-29(2)18-22-14-8-9-15-23(22)26-25(29)27(34)32(19-21-12-6-4-7-13-21)28(30-26)35-20-24(33)31-16-10-5-11-17-31/h4,6-9,12-15H,3,5,10-11,16-20H2,1-2H3/t29-/m0/s1.
What are the key properties of (5S)-3-benzyl-5-ethyl-5-methyl-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-6H-benzo[h]quinazolin-4-one?
(5S)-3-benzyl-5-ethyl-5-methyl-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-6H-benzo[h]quinazolin-4-one has a molecular weight of 487.67 g/mol, XLogP of 5.29, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-benzyl-5-ethyl-5-methyl-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-6H-benzo[h]quinazolin-4-one is sourced from PubChem (CID 1297675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).