N-[2-(cyclohexen-1-yl)ethyl]-2-[3-(3,3-diethoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

C25H35N3O4S — CID 23765721

IUPACN-[2-(cyclohexen-1-yl)ethyl]-2-[3-(3,3-diethoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESCCOC(CCn1c(SCC(=O)NCCC2=CCCCC2)nc2ccccc2c1=O)OCC
InChIInChI=1S/C25H35N3O4S/c1-3-31-23(32-4-2)15-17-28-24(30)20-12-8-9-13-21(20)27-25(28)33-18-22(29)26-16-14-19-10-6-5-7-11-19/h8-10,12-13,23H,3-7,11,14-18H2,1-2H3,(H,26,29)
InChIKeyBXWULVWMRBMXBI-UHFFFAOYSA-N
MW473.64 g/mol
LogP4.28
Rot. Bonds13

About N-[2-(cyclohexen-1-yl)ethyl]-2-[3-(3,3-diethoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

N-[2-(cyclohexen-1-yl)ethyl]-2-[3-(3,3-diethoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (PubChem CID 23765721) has the molecular formula C25H35N3O4S and a molecular weight of 473.64 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-2-[3-(3,3-diethoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-2-[3-(3,3-diethoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
PubChem CID23765721
Molecular FormulaC25H35N3O4S
Molecular Weight473.64 g/mol
Exact Mass473.23
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-2-[3-(3,3-diethoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESCCOC(CCn1c(SCC(=O)NCCC2=CCCCC2)nc2ccccc2c1=O)OCC
InChIInChI=1S/C25H35N3O4S/c1-3-31-23(32-4-2)15-17-28-24(30)20-12-8-9-13-21(20)27-25(28)33-18-22(29)26-16-14-19-10-6-5-7-11-19/h8-10,12-13,23H,3-7,11,14-18H2,1-2H3,(H,26,29)
InChIKeyBXWULVWMRBMXBI-UHFFFAOYSA-N
XLogP4.28
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.64
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-(3-amino-4-oxoquinazolin-2-yl)sulfanyl-N-[2-(cyclohexen-1-yl)ethyl]acetamide
CID 53366362
2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-pentan-2-ylacetamide
CID 16544638
N-[2-(cyclohexen-1-yl)ethyl]-2-[4-oxo-3-(pyridin-3-ylmethyl)quinazolin-2-yl]sulfanylacetamide
CID 27734552
2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methylphenyl)acetamide
CID 4797874
2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-[2-(cyclohexen-1-yl)ethyl]propanamide
CID 42970539
(2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 7856966
2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 2563112
2-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[2-(cyclohexen-1-yl)ethyl]acetamide
CID 16500215
2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-propylpropanamide
CID 46621128
N-[2-(cyclohexen-1-yl)ethyl]-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylpropanamide
CID 18076608
2-(4-chlorophenoxy)-N'-[2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanylacetyl]acetohydrazide
CID 16544632
3-[2-(cyclohexen-1-yl)ethyl]-2-[2-(2-methoxyphenyl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 16544630

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-2-[3-(3,3-diethoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-2-[3-(3,3-diethoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (CID 23765721) is N-[2-(cyclohexen-1-yl)ethyl]-2-[3-(3,3-diethoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-2-[3-(3,3-diethoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-2-[3-(3,3-diethoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is CCOC(CCn1c(SCC(=O)NCCC2=CCCCC2)nc2ccccc2c1=O)OCC.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-2-[3-(3,3-diethoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The InChIKey is BXWULVWMRBMXBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O4S/c1-3-31-23(32-4-2)15-17-28-24(30)20-12-8-9-13-21(20)27-25(28)33-18-22(29)26-16-14-19-10-6-5-7-11-19/h8-10,12-13,23H,3-7,11,14-18H2,1-2H3,(H,26,29).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-2-[3-(3,3-diethoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
N-[2-(cyclohexen-1-yl)ethyl]-2-[3-(3,3-diethoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide has a molecular weight of 473.64 g/mol, XLogP of 4.28, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-2-[3-(3,3-diethoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is sourced from PubChem (CID 23765721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).