2-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-(pyridin-3-ylmethyl)quinazolin-4-one

C23H26N4O2S — CID 40658523

IUPAC2-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-(pyridin-3-ylmethyl)quinazolin-4-one
SMILESCC[C@H]1CCCCN1C(=O)CSc1nc2ccccc2c(=O)n1Cc1cccnc1
InChIInChI=1S/C23H26N4O2S/c1-2-18-9-5-6-13-26(18)21(28)16-30-23-25-20-11-4-3-10-19(20)22(29)27(23)15-17-8-7-12-24-14-17/h3-4,7-8,10-12,14,18H,2,5-6,9,13,15-16H2,1H3/t18-/m0/s1
InChIKeyBSRHYMQCGKMAAN-SFHVURJKSA-N
MW422.55 g/mol
LogP3.72
Rot. Bonds6

About 2-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-(pyridin-3-ylmethyl)quinazolin-4-one

2-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-(pyridin-3-ylmethyl)quinazolin-4-one (PubChem CID 40658523) has the molecular formula C23H26N4O2S and a molecular weight of 422.55 g/mol. Its IUPAC name is 2-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-(pyridin-3-ylmethyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-(pyridin-3-ylmethyl)quinazolin-4-one
PubChem CID40658523
Molecular FormulaC23H26N4O2S
Molecular Weight422.55 g/mol
Exact Mass422.18
IUPAC Name2-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-(pyridin-3-ylmethyl)quinazolin-4-one
SMILESCC[C@H]1CCCCN1C(=O)CSc1nc2ccccc2c(=O)n1Cc1cccnc1
InChIInChI=1S/C23H26N4O2S/c1-2-18-9-5-6-13-26(18)21(28)16-30-23-25-20-11-4-3-10-19(20)22(29)27(23)15-17-8-7-12-24-14-17/h3-4,7-8,10-12,14,18H,2,5-6,9,13,15-16H2,1H3/t18-/m0/s1
InChIKeyBSRHYMQCGKMAAN-SFHVURJKSA-N
XLogP3.72
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-(pyridin-3-ylmethyl)quinazolin-4-one with MolForge

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Related Compounds

2-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one
CID 7869154
3-[(4-chlorophenyl)methyl]-2-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanylquinazolin-4-one
CID 41101899
2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-(4-methoxyphenyl)quinazolin-4-one
CID 112776813
2-(benzimidazolo[1,2-c]quinazolin-6-ylsulfanyl)-1-(2-ethylpiperidin-1-yl)ethanone
CID 18266570
3-benzyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylquinazolin-4-one
CID 1071926
3-(pyridin-3-ylmethyl)-2-[[4-(pyrrolidine-1-carbonyl)phenyl]methylsulfanyl]quinazolin-4-one
CID 32785497
2-[4-oxo-3-(pyridin-3-ylmethyl)quinazolin-2-yl]sulfanyl-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 27947366
2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[(2R)-2-ethylpiperidin-1-yl]ethanone
CID 7988741
N,N-bis(2-methylpropyl)-2-[4-oxo-3-(pyridin-3-ylmethyl)quinazolin-2-yl]sulfanylacetamide
CID 27734504
2-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-(2-methylpropyl)quinazolin-4-one
CID 2610925
5-benzyl-4-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
CID 94071325
2-(1-benzylbenzimidazol-2-yl)sulfanyl-1-[(2R)-2-methylpiperidin-1-yl]ethanone
CID 1470368

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-(pyridin-3-ylmethyl)quinazolin-4-one?
The IUPAC name of 2-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-(pyridin-3-ylmethyl)quinazolin-4-one (CID 40658523) is 2-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-(pyridin-3-ylmethyl)quinazolin-4-one.
What is the SMILES notation for 2-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-(pyridin-3-ylmethyl)quinazolin-4-one?
The canonical SMILES for 2-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-(pyridin-3-ylmethyl)quinazolin-4-one is CC[C@H]1CCCCN1C(=O)CSc1nc2ccccc2c(=O)n1Cc1cccnc1.
What is the InChIKey of 2-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-(pyridin-3-ylmethyl)quinazolin-4-one?
The InChIKey is BSRHYMQCGKMAAN-SFHVURJKSA-N. The full InChI is InChI=1S/C23H26N4O2S/c1-2-18-9-5-6-13-26(18)21(28)16-30-23-25-20-11-4-3-10-19(20)22(29)27(23)15-17-8-7-12-24-14-17/h3-4,7-8,10-12,14,18H,2,5-6,9,13,15-16H2,1H3/t18-/m0/s1.
What are the key properties of 2-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-(pyridin-3-ylmethyl)quinazolin-4-one?
2-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-(pyridin-3-ylmethyl)quinazolin-4-one has a molecular weight of 422.55 g/mol, XLogP of 3.72, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-(pyridin-3-ylmethyl)quinazolin-4-one is sourced from PubChem (CID 40658523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).