4-chlorophenol;N-cyclohexyl-3-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]propanamide

C23H26ClN3O3S — CID 144584687

IUPAC4-chlorophenol;N-cyclohexyl-3-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]propanamide
SMILESO=C(CCSc1nc2ccccc2c(=O)[nH]1)NC1CCCCC1.Oc1ccc(Cl)cc1
InChIInChI=1S/C17H21N3O2S.C6H5ClO/c21-15(18-12-6-2-1-3-7-12)10-11-23-17-19-14-9-5-4-8-13(14)16(22)20-17;7-5-1-3-6(8)4-2-5/h4-5,8-9,12H,1-3,6-7,10-11H2,(H,18,21)(H,19,20,22);1-4,8H
InChIKeyKIAXOBZPMWCOAK-UHFFFAOYSA-N
MW460.00 g/mol
LogP4.90
Rot. Bonds5

About 4-chlorophenol;N-cyclohexyl-3-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]propanamide

4-chlorophenol;N-cyclohexyl-3-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]propanamide (PubChem CID 144584687) has the molecular formula C23H26ClN3O3S and a molecular weight of 460.00 g/mol. Its IUPAC name is 4-chlorophenol;N-cyclohexyl-3-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]propanamide.

Molecular Properties

Compound Name4-chlorophenol;N-cyclohexyl-3-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]propanamide
PubChem CID144584687
Molecular FormulaC23H26ClN3O3S
Molecular Weight460.00 g/mol
Exact Mass459.14
IUPAC Name4-chlorophenol;N-cyclohexyl-3-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]propanamide
SMILESO=C(CCSc1nc2ccccc2c(=O)[nH]1)NC1CCCCC1.Oc1ccc(Cl)cc1
InChIInChI=1S/C17H21N3O2S.C6H5ClO/c21-15(18-12-6-2-1-3-7-12)10-11-23-17-19-14-9-5-4-8-13(14)16(22)20-17;7-5-1-3-6(8)4-2-5/h4-5,8-9,12H,1-3,6-7,10-11H2,(H,18,21)(H,19,20,22);1-4,8H
InChIKeyKIAXOBZPMWCOAK-UHFFFAOYSA-N
XLogP4.90
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.00
LogP ≤ 54.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-cyclopentyl-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]propanamide
CID 136686082
N-cyclohexyl-2-[(6-iodo-4-oxo-3H-quinazolin-2-yl)sulfanyl]acetamide
CID 135509326
N-cyclohexyl-4-(4-oxo-3H-quinazolin-2-yl)butanamide;1H-pyridin-4-one
CID 144584648
2-[3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-cyclohexylacetamide
CID 2440467
N-(4-hydroxyphenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetamide
CID 176729757
2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-cycloheptylacetamide
CID 2086667
N-[6-(3-amino-4-chlorophenoxy)spiro[2.5]octan-2-yl]-3-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]propanamide
CID 144584637
2-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-cyclohexylacetamide
CID 1328524
2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-cyclopropylacetamide
CID 2595053
2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-cyclohexylacetamide
CID 2216145
N-[(R)-(4-chlorophenyl)-cyclopropylmethyl]-3-(4-oxo-3H-quinazolin-2-yl)propanamide
CID 135625093
2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-3H-quinazolin-4-one
CID 135415502

Frequently Asked Questions

What is the IUPAC name of 4-chlorophenol;N-cyclohexyl-3-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]propanamide?
The IUPAC name of 4-chlorophenol;N-cyclohexyl-3-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]propanamide (CID 144584687) is 4-chlorophenol;N-cyclohexyl-3-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]propanamide.
What is the SMILES notation for 4-chlorophenol;N-cyclohexyl-3-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]propanamide?
The canonical SMILES for 4-chlorophenol;N-cyclohexyl-3-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]propanamide is O=C(CCSc1nc2ccccc2c(=O)[nH]1)NC1CCCCC1.Oc1ccc(Cl)cc1.
What is the InChIKey of 4-chlorophenol;N-cyclohexyl-3-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]propanamide?
The InChIKey is KIAXOBZPMWCOAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2S.C6H5ClO/c21-15(18-12-6-2-1-3-7-12)10-11-23-17-19-14-9-5-4-8-13(14)16(22)20-17;7-5-1-3-6(8)4-2-5/h4-5,8-9,12H,1-3,6-7,10-11H2,(H,18,21)(H,19,20,22);1-4,8H.
What are the key properties of 4-chlorophenol;N-cyclohexyl-3-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]propanamide?
4-chlorophenol;N-cyclohexyl-3-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]propanamide has a molecular weight of 460.00 g/mol, XLogP of 4.90, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chlorophenol;N-cyclohexyl-3-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]propanamide is sourced from PubChem (CID 144584687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).