2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-propylpropanamide

C22H29N3O2S — CID 46621128

IUPAC2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-propylpropanamide
SMILESCCCNC(=O)C(C)Sc1nc2ccccc2c(=O)n1CCC1=CCCCC1
InChIInChI=1S/C22H29N3O2S/c1-3-14-23-20(26)16(2)28-22-24-19-12-8-7-11-18(19)21(27)25(22)15-13-17-9-5-4-6-10-17/h7-9,11-12,16H,3-6,10,13-15H2,1-2H3,(H,23,26)
InChIKeyWDANHBCLKRYPKZ-UHFFFAOYSA-N
MW399.56 g/mol
LogP4.29
Rot. Bonds8

About 2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-propylpropanamide

2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-propylpropanamide (PubChem CID 46621128) has the molecular formula C22H29N3O2S and a molecular weight of 399.56 g/mol. Its IUPAC name is 2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-propylpropanamide.

Molecular Properties

Compound Name2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-propylpropanamide
PubChem CID46621128
Molecular FormulaC22H29N3O2S
Molecular Weight399.56 g/mol
Exact Mass399.20
IUPAC Name2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-propylpropanamide
SMILESCCCNC(=O)C(C)Sc1nc2ccccc2c(=O)n1CCC1=CCCCC1
InChIInChI=1S/C22H29N3O2S/c1-3-14-23-20(26)16(2)28-22-24-19-12-8-7-11-18(19)21(27)25(22)15-13-17-9-5-4-6-10-17/h7-9,11-12,16H,3-6,10,13-15H2,1-2H3,(H,23,26)
InChIKeyWDANHBCLKRYPKZ-UHFFFAOYSA-N
XLogP4.29
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.56
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-[2-(cyclohexen-1-yl)ethyl]propanamide
CID 42970539
(2S)-N-carbamoyl-2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 2651394
(2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 7856966
(2R)-2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-cyclopentylpropanamide
CID 7582219
(2S)-2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 2682489
N-[2-(cyclohexen-1-yl)ethyl]-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylpropanamide
CID 18076608
2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-nitrophenyl)propanamide
CID 3432906
(2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-(3-cyclopropyl-4-oxoquinazolin-2-yl)sulfanylpropanamide
CID 8980500
2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-pentan-2-ylacetamide
CID 16544638
(2R)-N-[2-(cyclohexen-1-yl)ethyl]-2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 2087753
2-[3-[2-[di(propan-2-yl)amino]ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-propylpropanamide
CID 46622763
dimethyl-[3-[4-oxo-2-[(2S)-1-oxo-1-(propylamino)propan-2-yl]sulfanylquinazolin-3-yl]propyl]azanium
CID 9374281

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-propylpropanamide?
The IUPAC name of 2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-propylpropanamide (CID 46621128) is 2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-propylpropanamide.
What is the SMILES notation for 2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-propylpropanamide?
The canonical SMILES for 2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-propylpropanamide is CCCNC(=O)C(C)Sc1nc2ccccc2c(=O)n1CCC1=CCCCC1.
What is the InChIKey of 2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-propylpropanamide?
The InChIKey is WDANHBCLKRYPKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O2S/c1-3-14-23-20(26)16(2)28-22-24-19-12-8-7-11-18(19)21(27)25(22)15-13-17-9-5-4-6-10-17/h7-9,11-12,16H,3-6,10,13-15H2,1-2H3,(H,23,26).
What are the key properties of 2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-propylpropanamide?
2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-propylpropanamide has a molecular weight of 399.56 g/mol, XLogP of 4.29, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-propylpropanamide is sourced from PubChem (CID 46621128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).