1-(4-chlorophenyl)-2-[2-(morpholin-4-ylmethyl)quinazolin-4-yl]sulfanylpropan-1-one

C22H22ClN3O2S — CID 16581408

IUPAC1-(4-chlorophenyl)-2-[2-(morpholin-4-ylmethyl)quinazolin-4-yl]sulfanylpropan-1-one
SMILESCC(Sc1nc(CN2CCOCC2)nc2ccccc12)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C22H22ClN3O2S/c1-15(21(27)16-6-8-17(23)9-7-16)29-22-18-4-2-3-5-19(18)24-20(25-22)14-26-10-12-28-13-11-26/h2-9,15H,10-14H2,1H3
InChIKeyBCESZHYDCHPVNI-UHFFFAOYSA-N
MW427.96 g/mol
LogP4.48
Rot. Bonds6

About 1-(4-chlorophenyl)-2-[2-(morpholin-4-ylmethyl)quinazolin-4-yl]sulfanylpropan-1-one

1-(4-chlorophenyl)-2-[2-(morpholin-4-ylmethyl)quinazolin-4-yl]sulfanylpropan-1-one (PubChem CID 16581408) has the molecular formula C22H22ClN3O2S and a molecular weight of 427.96 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-[2-(morpholin-4-ylmethyl)quinazolin-4-yl]sulfanylpropan-1-one.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-[2-(morpholin-4-ylmethyl)quinazolin-4-yl]sulfanylpropan-1-one
PubChem CID16581408
Molecular FormulaC22H22ClN3O2S
Molecular Weight427.96 g/mol
Exact Mass427.11
IUPAC Name1-(4-chlorophenyl)-2-[2-(morpholin-4-ylmethyl)quinazolin-4-yl]sulfanylpropan-1-one
SMILESCC(Sc1nc(CN2CCOCC2)nc2ccccc12)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C22H22ClN3O2S/c1-15(21(27)16-6-8-17(23)9-7-16)29-22-18-4-2-3-5-19(18)24-20(25-22)14-26-10-12-28-13-11-26/h2-9,15H,10-14H2,1H3
InChIKeyBCESZHYDCHPVNI-UHFFFAOYSA-N
XLogP4.48
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.96
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(1H-indol-3-yl)-2-[2-(morpholin-4-ylmethyl)quinazolin-4-yl]sulfanylpropan-1-one
CID 42929503
2-[2-(morpholin-4-ylmethyl)quinazolin-4-yl]sulfanyl-N-pyrimidin-2-ylpropanamide
CID 55497939
N-[(4-fluorophenyl)methyl]-2-[2-(morpholin-4-ylmethyl)quinazolin-4-yl]sulfanylpropanamide
CID 46687739
(2S)-N-(4-methylphenyl)-2-[2-(morpholin-4-ylmethyl)quinazolin-4-yl]sulfanylpropanamide
CID 30239510
(2R)-1-(4-benzylpiperidin-1-yl)-2-[2-(morpholin-4-ylmethyl)quinazolin-4-yl]sulfanylpropan-1-one
CID 30091571
N-(cyclohexylmethyl)-2-[2-(morpholin-4-ylmethyl)quinazolin-4-yl]sulfanylpropanamide
CID 46679027
N-[2-(difluoromethoxy)phenyl]-2-[2-(morpholin-4-ylmethyl)quinazolin-4-yl]sulfanylpropanamide
CID 24585275
N-(3-fluoro-4-methylphenyl)-2-[2-(morpholin-4-ylmethyl)quinazolin-4-yl]sulfanylpropanamide
CID 24585269
N-(2-chloro-5-nitrophenyl)-2-[2-(morpholin-4-ylmethyl)quinazolin-4-yl]sulfanylpropanamide
CID 55490611
(2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-[2-(morpholin-4-ylmethyl)quinazolin-4-yl]sulfanylpropanamide
CID 30282204
(2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[2-(morpholin-4-ylmethyl)quinazolin-4-yl]sulfanylpropanamide
CID 30282196
N-[(2S)-butan-2-yl]-2-[2-(morpholin-4-ylmethyl)quinazolin-4-yl]sulfanylacetamide
CID 30253432

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2-[2-(morpholin-4-ylmethyl)quinazolin-4-yl]sulfanylpropan-1-one?
The IUPAC name of 1-(4-chlorophenyl)-2-[2-(morpholin-4-ylmethyl)quinazolin-4-yl]sulfanylpropan-1-one (CID 16581408) is 1-(4-chlorophenyl)-2-[2-(morpholin-4-ylmethyl)quinazolin-4-yl]sulfanylpropan-1-one.
What is the SMILES notation for 1-(4-chlorophenyl)-2-[2-(morpholin-4-ylmethyl)quinazolin-4-yl]sulfanylpropan-1-one?
The canonical SMILES for 1-(4-chlorophenyl)-2-[2-(morpholin-4-ylmethyl)quinazolin-4-yl]sulfanylpropan-1-one is CC(Sc1nc(CN2CCOCC2)nc2ccccc12)C(=O)c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-2-[2-(morpholin-4-ylmethyl)quinazolin-4-yl]sulfanylpropan-1-one?
The InChIKey is BCESZHYDCHPVNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O2S/c1-15(21(27)16-6-8-17(23)9-7-16)29-22-18-4-2-3-5-19(18)24-20(25-22)14-26-10-12-28-13-11-26/h2-9,15H,10-14H2,1H3.
What are the key properties of 1-(4-chlorophenyl)-2-[2-(morpholin-4-ylmethyl)quinazolin-4-yl]sulfanylpropan-1-one?
1-(4-chlorophenyl)-2-[2-(morpholin-4-ylmethyl)quinazolin-4-yl]sulfanylpropan-1-one has a molecular weight of 427.96 g/mol, XLogP of 4.48, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2-[2-(morpholin-4-ylmethyl)quinazolin-4-yl]sulfanylpropan-1-one is sourced from PubChem (CID 16581408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).