5-[[2-(4-bromophenyl)quinazolin-4-yl]sulfanylmethyl]-3-methyl-1,2,4-oxadiazole

C18H13BrN4OS — CID 17480601

IUPAC5-[[2-(4-bromophenyl)quinazolin-4-yl]sulfanylmethyl]-3-methyl-1,2,4-oxadiazole
SMILESCc1noc(CSc2nc(-c3ccc(Br)cc3)nc3ccccc23)n1
InChIInChI=1S/C18H13BrN4OS/c1-11-20-16(24-23-11)10-25-18-14-4-2-3-5-15(14)21-17(22-18)12-6-8-13(19)9-7-12/h2-9H,10H2,1H3
InChIKeyXBKPLDKTYZOCNA-UHFFFAOYSA-N
MW413.30 g/mol
LogP5.04
Rot. Bonds4

About 5-[[2-(4-bromophenyl)quinazolin-4-yl]sulfanylmethyl]-3-methyl-1,2,4-oxadiazole

5-[[2-(4-bromophenyl)quinazolin-4-yl]sulfanylmethyl]-3-methyl-1,2,4-oxadiazole (PubChem CID 17480601) has the molecular formula C18H13BrN4OS and a molecular weight of 413.30 g/mol. Its IUPAC name is 5-[[2-(4-bromophenyl)quinazolin-4-yl]sulfanylmethyl]-3-methyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[[2-(4-bromophenyl)quinazolin-4-yl]sulfanylmethyl]-3-methyl-1,2,4-oxadiazole
PubChem CID17480601
Molecular FormulaC18H13BrN4OS
Molecular Weight413.30 g/mol
Exact Mass412.00
IUPAC Name5-[[2-(4-bromophenyl)quinazolin-4-yl]sulfanylmethyl]-3-methyl-1,2,4-oxadiazole
SMILESCc1noc(CSc2nc(-c3ccc(Br)cc3)nc3ccccc23)n1
InChIInChI=1S/C18H13BrN4OS/c1-11-20-16(24-23-11)10-25-18-14-4-2-3-5-15(14)21-17(22-18)12-6-8-13(19)9-7-12/h2-9H,10H2,1H3
InChIKeyXBKPLDKTYZOCNA-UHFFFAOYSA-N
XLogP5.04
TPSA64.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.30
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(4-bromophenyl)-5-(phenylsulfanylmethyl)-1,2,4-oxadiazole
CID 895252
3-ethyl-5-[[2-(furan-2-yl)quinazolin-4-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 25480118
5-(1,3-benzothiazol-2-ylsulfanylmethyl)-3-(4-bromophenyl)-1,2,4-oxadiazole
CID 2927097
(2R)-2-[2-(4-bromophenyl)quinazolin-4-yl]sulfanylpropanamide
CID 7363906
2-[2-(4-bromophenyl)quinazolin-4-yl]sulfanyl-N-(3-methoxypropyl)acetamide
CID 41193420
2-(4-bromophenyl)-4-phenylquinazoline
CID 11325886
2-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(furan-2-ylmethyl)quinazolin-4-one
CID 42585600
3-(3-methylbutyl)-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]quinazolin-4-one
CID 42204613
2-(4-bromophenyl)-N-propan-2-ylquinazolin-4-amine
CID 869819
3-(2-methoxy-5-methylphenyl)-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]quinazolin-4-one
CID 18147411
4-(1H-benzimidazol-2-ylmethylsulfanyl)-2-(4-bromophenyl)-5,7-dimethylimidazo[5,1-f][1,2,4]triazine
CID 12052764
3-[(4-methoxyphenyl)methyl]-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]quinazolin-4-one
CID 31057143

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(4-bromophenyl)quinazolin-4-yl]sulfanylmethyl]-3-methyl-1,2,4-oxadiazole?
The IUPAC name of 5-[[2-(4-bromophenyl)quinazolin-4-yl]sulfanylmethyl]-3-methyl-1,2,4-oxadiazole (CID 17480601) is 5-[[2-(4-bromophenyl)quinazolin-4-yl]sulfanylmethyl]-3-methyl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[[2-(4-bromophenyl)quinazolin-4-yl]sulfanylmethyl]-3-methyl-1,2,4-oxadiazole?
The canonical SMILES for 5-[[2-(4-bromophenyl)quinazolin-4-yl]sulfanylmethyl]-3-methyl-1,2,4-oxadiazole is Cc1noc(CSc2nc(-c3ccc(Br)cc3)nc3ccccc23)n1.
What is the InChIKey of 5-[[2-(4-bromophenyl)quinazolin-4-yl]sulfanylmethyl]-3-methyl-1,2,4-oxadiazole?
The InChIKey is XBKPLDKTYZOCNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrN4OS/c1-11-20-16(24-23-11)10-25-18-14-4-2-3-5-15(14)21-17(22-18)12-6-8-13(19)9-7-12/h2-9H,10H2,1H3.
What are the key properties of 5-[[2-(4-bromophenyl)quinazolin-4-yl]sulfanylmethyl]-3-methyl-1,2,4-oxadiazole?
5-[[2-(4-bromophenyl)quinazolin-4-yl]sulfanylmethyl]-3-methyl-1,2,4-oxadiazole has a molecular weight of 413.30 g/mol, XLogP of 5.04, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(4-bromophenyl)quinazolin-4-yl]sulfanylmethyl]-3-methyl-1,2,4-oxadiazole is sourced from PubChem (CID 17480601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).