5-(3-chloro-1-benzothiophen-2-yl)-N-(4-methoxyphenyl)-1,3,4-oxadiazol-2-amine

C17H12ClN3O2S — CID 15141974

IUPAC5-(3-chloro-1-benzothiophen-2-yl)-N-(4-methoxyphenyl)-1,3,4-oxadiazol-2-amine
SMILESCOc1ccc(Nc2nnc(-c3sc4ccccc4c3Cl)o2)cc1
InChIInChI=1S/C17H12ClN3O2S/c1-22-11-8-6-10(7-9-11)19-17-21-20-16(23-17)15-14(18)12-4-2-3-5-13(12)24-15/h2-9H,1H3,(H,19,21)
InChIKeyNEDOPKGACAIIFI-UHFFFAOYSA-N
MW357.82 g/mol
LogP5.36
Rot. Bonds4

About 5-(3-chloro-1-benzothiophen-2-yl)-N-(4-methoxyphenyl)-1,3,4-oxadiazol-2-amine

5-(3-chloro-1-benzothiophen-2-yl)-N-(4-methoxyphenyl)-1,3,4-oxadiazol-2-amine (PubChem CID 15141974) has the molecular formula C17H12ClN3O2S and a molecular weight of 357.82 g/mol. Its IUPAC name is 5-(3-chloro-1-benzothiophen-2-yl)-N-(4-methoxyphenyl)-1,3,4-oxadiazol-2-amine.

Molecular Properties

Compound Name5-(3-chloro-1-benzothiophen-2-yl)-N-(4-methoxyphenyl)-1,3,4-oxadiazol-2-amine
PubChem CID15141974
Molecular FormulaC17H12ClN3O2S
Molecular Weight357.82 g/mol
Exact Mass357.03
IUPAC Name5-(3-chloro-1-benzothiophen-2-yl)-N-(4-methoxyphenyl)-1,3,4-oxadiazol-2-amine
SMILESCOc1ccc(Nc2nnc(-c3sc4ccccc4c3Cl)o2)cc1
InChIInChI=1S/C17H12ClN3O2S/c1-22-11-8-6-10(7-9-11)19-17-21-20-16(23-17)15-14(18)12-4-2-3-5-13(12)24-15/h2-9H,1H3,(H,19,21)
InChIKeyNEDOPKGACAIIFI-UHFFFAOYSA-N
XLogP5.36
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.82
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-(3-chloro-1-benzothiophen-2-yl)-N-phenyl-1,3,4-oxadiazol-2-amine
CID 15141971
5-(4-fluorophenyl)-N-(4-methoxyphenyl)-1,3,4-oxadiazol-2-amine
CID 155807608
2-[[5-(3-chloro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 3945209
N-(6-methoxy-1,3-benzothiazol-2-yl)-5-phenyl-1,3,4-oxadiazol-2-amine
CID 6622265
2-(3-chloro-1-benzothiophen-2-yl)-5-(2-methylsulfanylethylsulfanyl)-1,3,4-oxadiazole
CID 7875900
N-(4-acetamidophenyl)-2-[[5-(3-chloro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 4591756
2-(3-chloro-1-benzothiophen-2-yl)-5-(2-phenoxyethylsulfanyl)-1,3,4-oxadiazole
CID 7940623
2-(3-chloro-1-benzothiophen-2-yl)-5-[(2-methoxy-5-methylphenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 18282155
3-chloro-N-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]-1-benzothiophene-2-carboxamide
CID 1347984
2-(3-chloro-1-benzothiophen-2-yl)-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,3,4-oxadiazole
CID 3593449
2-(3,5-dichloro-1-benzothiophen-2-yl)-5-phenyl-1,3,4-oxadiazole
CID 11501120
2-(3-chloro-1-benzothiophen-2-yl)-5-(oxolan-2-yl)-1,3,4-oxadiazole
CID 136522449

Frequently Asked Questions

What is the IUPAC name of 5-(3-chloro-1-benzothiophen-2-yl)-N-(4-methoxyphenyl)-1,3,4-oxadiazol-2-amine?
The IUPAC name of 5-(3-chloro-1-benzothiophen-2-yl)-N-(4-methoxyphenyl)-1,3,4-oxadiazol-2-amine (CID 15141974) is 5-(3-chloro-1-benzothiophen-2-yl)-N-(4-methoxyphenyl)-1,3,4-oxadiazol-2-amine.
What is the SMILES notation for 5-(3-chloro-1-benzothiophen-2-yl)-N-(4-methoxyphenyl)-1,3,4-oxadiazol-2-amine?
The canonical SMILES for 5-(3-chloro-1-benzothiophen-2-yl)-N-(4-methoxyphenyl)-1,3,4-oxadiazol-2-amine is COc1ccc(Nc2nnc(-c3sc4ccccc4c3Cl)o2)cc1.
What is the InChIKey of 5-(3-chloro-1-benzothiophen-2-yl)-N-(4-methoxyphenyl)-1,3,4-oxadiazol-2-amine?
The InChIKey is NEDOPKGACAIIFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClN3O2S/c1-22-11-8-6-10(7-9-11)19-17-21-20-16(23-17)15-14(18)12-4-2-3-5-13(12)24-15/h2-9H,1H3,(H,19,21).
What are the key properties of 5-(3-chloro-1-benzothiophen-2-yl)-N-(4-methoxyphenyl)-1,3,4-oxadiazol-2-amine?
5-(3-chloro-1-benzothiophen-2-yl)-N-(4-methoxyphenyl)-1,3,4-oxadiazol-2-amine has a molecular weight of 357.82 g/mol, XLogP of 5.36, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloro-1-benzothiophen-2-yl)-N-(4-methoxyphenyl)-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 15141974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).