3-cyclohexyl-2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanylquinazolin-4-one

C22H29N3O2S — CID 42968012

IUPAC3-cyclohexyl-2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanylquinazolin-4-one
SMILESCC1CCCN(C(=O)CSc2nc3ccccc3c(=O)n2C2CCCCC2)C1
InChIInChI=1S/C22H29N3O2S/c1-16-8-7-13-24(14-16)20(26)15-28-22-23-19-12-6-5-11-18(19)21(27)25(22)17-9-3-2-4-10-17/h5-6,11-12,16-17H,2-4,7-10,13-15H2,1H3
InChIKeyJOGPENPJQOTADM-UHFFFAOYSA-N
MW399.56 g/mol
LogP4.25
Rot. Bonds4

About 3-cyclohexyl-2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanylquinazolin-4-one

3-cyclohexyl-2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanylquinazolin-4-one (PubChem CID 42968012) has the molecular formula C22H29N3O2S and a molecular weight of 399.56 g/mol. Its IUPAC name is 3-cyclohexyl-2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanylquinazolin-4-one.

Molecular Properties

Compound Name3-cyclohexyl-2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanylquinazolin-4-one
PubChem CID42968012
Molecular FormulaC22H29N3O2S
Molecular Weight399.56 g/mol
Exact Mass399.20
IUPAC Name3-cyclohexyl-2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanylquinazolin-4-one
SMILESCC1CCCN(C(=O)CSc2nc3ccccc3c(=O)n2C2CCCCC2)C1
InChIInChI=1S/C22H29N3O2S/c1-16-8-7-13-24(14-16)20(26)15-28-22-23-19-12-6-5-11-18(19)21(27)25(22)17-9-3-2-4-10-17/h5-6,11-12,16-17H,2-4,7-10,13-15H2,1H3
InChIKeyJOGPENPJQOTADM-UHFFFAOYSA-N
XLogP4.25
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.56
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-cyclohexyl-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylquinazolin-4-one
CID 1213864
3-methyl-2-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanylquinazolin-4-one
CID 7421358
(3R)-1-[2-(3-cyclopropyl-4-oxoquinazolin-2-yl)sulfanylacetyl]piperidine-3-carboxamide
CID 8981662
3-cyclopentyl-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 78764352
2-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-(2-methylpropyl)quinazolin-4-one
CID 9360878
3-cyclopropyl-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylquinazolin-4-one
CID 8979691
3-cyclohexyl-2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 24605212
3-cyclopentyl-2-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]sulfanylquinazolin-4-one
CID 7988444
3-(3-methoxypropyl)-2-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanylquinazolin-4-one
CID 7116539
N-butan-2-yl-2-(3-cyclohexyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 51141133
2-(3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanyl-N,N-dimethylacetamide
CID 9362378
2-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]sulfanyl-3-cyclopropylquinazolin-4-one
CID 8981753

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanylquinazolin-4-one?
The IUPAC name of 3-cyclohexyl-2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanylquinazolin-4-one (CID 42968012) is 3-cyclohexyl-2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanylquinazolin-4-one.
What is the SMILES notation for 3-cyclohexyl-2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanylquinazolin-4-one?
The canonical SMILES for 3-cyclohexyl-2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanylquinazolin-4-one is CC1CCCN(C(=O)CSc2nc3ccccc3c(=O)n2C2CCCCC2)C1.
What is the InChIKey of 3-cyclohexyl-2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanylquinazolin-4-one?
The InChIKey is JOGPENPJQOTADM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O2S/c1-16-8-7-13-24(14-16)20(26)15-28-22-23-19-12-6-5-11-18(19)21(27)25(22)17-9-3-2-4-10-17/h5-6,11-12,16-17H,2-4,7-10,13-15H2,1H3.
What are the key properties of 3-cyclohexyl-2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanylquinazolin-4-one?
3-cyclohexyl-2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanylquinazolin-4-one has a molecular weight of 399.56 g/mol, XLogP of 4.25, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanylquinazolin-4-one is sourced from PubChem (CID 42968012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).