3-[4-[[5-[(2-chlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]butyl]-8-methylquinazolin-4-one

C22H21ClN4O2S — CID 178076929

IUPAC3-[4-[[5-[(2-chlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]butyl]-8-methylquinazolin-4-one
SMILESCc1cccc2c(=O)n(CCCCSc3nnc(Cc4ccccc4Cl)o3)cnc12
InChIInChI=1S/C22H21ClN4O2S/c1-15-7-6-9-17-20(15)24-14-27(21(17)28)11-4-5-12-30-22-26-25-19(29-22)13-16-8-2-3-10-18(16)23/h2-3,6-10,14H,4-5,11-13H2,1H3
InChIKeyZBMVSKUSMYWOEP-UHFFFAOYSA-N
MW440.96 g/mol
LogP4.90
Rot. Bonds8

About 3-[4-[[5-[(2-chlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]butyl]-8-methylquinazolin-4-one

3-[4-[[5-[(2-chlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]butyl]-8-methylquinazolin-4-one (PubChem CID 178076929) has the molecular formula C22H21ClN4O2S and a molecular weight of 440.96 g/mol. Its IUPAC name is 3-[4-[[5-[(2-chlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]butyl]-8-methylquinazolin-4-one.

Molecular Properties

Compound Name3-[4-[[5-[(2-chlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]butyl]-8-methylquinazolin-4-one
PubChem CID178076929
Molecular FormulaC22H21ClN4O2S
Molecular Weight440.96 g/mol
Exact Mass440.11
IUPAC Name3-[4-[[5-[(2-chlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]butyl]-8-methylquinazolin-4-one
SMILESCc1cccc2c(=O)n(CCCCSc3nnc(Cc4ccccc4Cl)o3)cnc12
InChIInChI=1S/C22H21ClN4O2S/c1-15-7-6-9-17-20(15)24-14-27(21(17)28)11-4-5-12-30-22-26-25-19(29-22)13-16-8-2-3-10-18(16)23/h2-3,6-10,14H,4-5,11-13H2,1H3
InChIKeyZBMVSKUSMYWOEP-UHFFFAOYSA-N
XLogP4.90
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.96
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[4-[[5-[(2-chlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]butyl]-8-methylquinazolin-4-one with MolForge

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Related Compounds

3-[4-[[5-[(4-chlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]butyl]quinazolin-4-one
CID 178076913
N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(8-methyl-4-oxoquinazolin-3-yl)acetamide
CID 46671691
4-(8-methyl-4-oxoquinazolin-3-yl)butanoate
CID 9167242
3-(2-fluoroethyl)-8-methylquinazolin-4-one
CID 71007475
3-(2-aminoethyl)-8-methylquinazolin-4-one
CID 82506522
N-(3-chloro-2-fluorophenyl)-4-(8-methyl-4-oxoquinazolin-3-yl)butanamide
CID 35860309
3-(4-amino-4-methylpentyl)-8-methylquinazolin-4-one
CID 71007382
N-(2,3-dichlorophenyl)-3-(8-methyl-4-oxoquinazolin-3-yl)propanamide
CID 27147913
N-methyl-3-(8-methyl-4-oxoquinazolin-3-yl)-N-[(2-methylphenyl)methyl]propanamide
CID 43035945
N-[4-[(2-chlorophenyl)methoxy]phenyl]-2-(8-methyl-4-oxoquinazolin-3-yl)acetamide
CID 60552793
N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-(8-methyl-4-oxoquinazolin-3-yl)-N-propylacetamide
CID 55450775
N-ethyl-3-(8-methyl-4-oxoquinazolin-3-yl)-N-(2-methylphenyl)propanamide
CID 46550537

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[5-[(2-chlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]butyl]-8-methylquinazolin-4-one?
The IUPAC name of 3-[4-[[5-[(2-chlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]butyl]-8-methylquinazolin-4-one (CID 178076929) is 3-[4-[[5-[(2-chlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]butyl]-8-methylquinazolin-4-one.
What is the SMILES notation for 3-[4-[[5-[(2-chlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]butyl]-8-methylquinazolin-4-one?
The canonical SMILES for 3-[4-[[5-[(2-chlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]butyl]-8-methylquinazolin-4-one is Cc1cccc2c(=O)n(CCCCSc3nnc(Cc4ccccc4Cl)o3)cnc12.
What is the InChIKey of 3-[4-[[5-[(2-chlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]butyl]-8-methylquinazolin-4-one?
The InChIKey is ZBMVSKUSMYWOEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O2S/c1-15-7-6-9-17-20(15)24-14-27(21(17)28)11-4-5-12-30-22-26-25-19(29-22)13-16-8-2-3-10-18(16)23/h2-3,6-10,14H,4-5,11-13H2,1H3.
What are the key properties of 3-[4-[[5-[(2-chlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]butyl]-8-methylquinazolin-4-one?
3-[4-[[5-[(2-chlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]butyl]-8-methylquinazolin-4-one has a molecular weight of 440.96 g/mol, XLogP of 4.90, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[5-[(2-chlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]butyl]-8-methylquinazolin-4-one is sourced from PubChem (CID 178076929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).