3-[4-[[5-[(4-chlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]butyl]quinazolin-4-one

C21H19ClN4O2S — CID 178076913

IUPAC3-[4-[[5-[(4-chlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]butyl]quinazolin-4-one
SMILESO=c1c2ccccc2ncn1CCCCSc1nnc(Cc2ccc(Cl)cc2)o1
InChIInChI=1S/C21H19ClN4O2S/c22-16-9-7-15(8-10-16)13-19-24-25-21(28-19)29-12-4-3-11-26-14-23-18-6-2-1-5-17(18)20(26)27/h1-2,5-10,14H,3-4,11-13H2
InChIKeyYTFMMOUYTFINFX-UHFFFAOYSA-N
MW426.93 g/mol
LogP4.60
Rot. Bonds8

About 3-[4-[[5-[(4-chlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]butyl]quinazolin-4-one

3-[4-[[5-[(4-chlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]butyl]quinazolin-4-one (PubChem CID 178076913) has the molecular formula C21H19ClN4O2S and a molecular weight of 426.93 g/mol. Its IUPAC name is 3-[4-[[5-[(4-chlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]butyl]quinazolin-4-one.

Molecular Properties

Compound Name3-[4-[[5-[(4-chlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]butyl]quinazolin-4-one
PubChem CID178076913
Molecular FormulaC21H19ClN4O2S
Molecular Weight426.93 g/mol
Exact Mass426.09
IUPAC Name3-[4-[[5-[(4-chlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]butyl]quinazolin-4-one
SMILESO=c1c2ccccc2ncn1CCCCSc1nnc(Cc2ccc(Cl)cc2)o1
InChIInChI=1S/C21H19ClN4O2S/c22-16-9-7-15(8-10-16)13-19-24-25-21(28-19)29-12-4-3-11-26-14-23-18-6-2-1-5-17(18)20(26)27/h1-2,5-10,14H,3-4,11-13H2
InChIKeyYTFMMOUYTFINFX-UHFFFAOYSA-N
XLogP4.60
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.93
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[[5-[(2-chlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]butyl]-8-methylquinazolin-4-one
CID 178076929
3-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]quinazolin-4-one
CID 9369350
3-(4-aminobutyl)quinazolin-4-one
CID 28823941
N-[(4-chlorophenyl)methyl]-3-(4-oxoquinazolin-3-yl)propanamide
CID 1301490
3-(5-aminopentyl)quinazolin-4-one
CID 54965918
3-(4-oxoquinazolin-3-yl)propyl 4-chlorobenzoate
CID 30338391
N-[(4-chlorophenyl)-phenylmethyl]-4-(4-oxoquinazolin-3-yl)butanamide
CID 46414369
3-(2-chloroethyl)quinazolin-4-one
CID 4518743
4-chloro-N-[2-[4-(4-oxoquinazolin-3-yl)butanoylamino]ethyl]benzamide
CID 30753783
3-[6-[4-(4-chlorophenyl)piperazin-1-yl]-6-oxohexyl]quinazolin-4-one
CID 39337926
3-(4-oxoquinazolin-3-yl)propyl 5-nitrofuran-2-carboxylate
CID 30338582
N-(2,5-dichlorophenyl)-4-(4-oxoquinazolin-3-yl)butanamide
CID 46666719

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[5-[(4-chlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]butyl]quinazolin-4-one?
The IUPAC name of 3-[4-[[5-[(4-chlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]butyl]quinazolin-4-one (CID 178076913) is 3-[4-[[5-[(4-chlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]butyl]quinazolin-4-one.
What is the SMILES notation for 3-[4-[[5-[(4-chlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]butyl]quinazolin-4-one?
The canonical SMILES for 3-[4-[[5-[(4-chlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]butyl]quinazolin-4-one is O=c1c2ccccc2ncn1CCCCSc1nnc(Cc2ccc(Cl)cc2)o1.
What is the InChIKey of 3-[4-[[5-[(4-chlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]butyl]quinazolin-4-one?
The InChIKey is YTFMMOUYTFINFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O2S/c22-16-9-7-15(8-10-16)13-19-24-25-21(28-19)29-12-4-3-11-26-14-23-18-6-2-1-5-17(18)20(26)27/h1-2,5-10,14H,3-4,11-13H2.
What are the key properties of 3-[4-[[5-[(4-chlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]butyl]quinazolin-4-one?
3-[4-[[5-[(4-chlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]butyl]quinazolin-4-one has a molecular weight of 426.93 g/mol, XLogP of 4.60, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[5-[(4-chlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]butyl]quinazolin-4-one is sourced from PubChem (CID 178076913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).