[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-pyridin-3-ylmethanethiol

C15H13N3O2S — CID 22298708

IUPAC[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-pyridin-3-ylmethanethiol
SMILESCOc1cccc(-c2nnc(C(S)c3cccnc3)o2)c1
InChIInChI=1S/C15H13N3O2S/c1-19-12-6-2-4-10(8-12)14-17-18-15(20-14)13(21)11-5-3-7-16-9-11/h2-9,13,21H,1H3
InChIKeyCCMWZFJYGOBADU-UHFFFAOYSA-N
MW299.36 g/mol
LogP3.16
Rot. Bonds4

About [5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-pyridin-3-ylmethanethiol

[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-pyridin-3-ylmethanethiol (PubChem CID 22298708) has the molecular formula C15H13N3O2S and a molecular weight of 299.36 g/mol. Its IUPAC name is [5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-pyridin-3-ylmethanethiol.

Molecular Properties

Compound Name[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-pyridin-3-ylmethanethiol
PubChem CID22298708
Molecular FormulaC15H13N3O2S
Molecular Weight299.36 g/mol
Exact Mass299.07
IUPAC Name[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-pyridin-3-ylmethanethiol
SMILESCOc1cccc(-c2nnc(C(S)c3cccnc3)o2)c1
InChIInChI=1S/C15H13N3O2S/c1-19-12-6-2-4-10(8-12)14-17-18-15(20-14)13(21)11-5-3-7-16-9-11/h2-9,13,21H,1H3
InChIKeyCCMWZFJYGOBADU-UHFFFAOYSA-N
XLogP3.16
TPSA61.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.36
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-(3-methoxyphenyl)-5-pyridin-3-yl-1,3,4-oxadiazole
CID 25054364
[5-(furan-3-yl)-1,3,4-oxadiazol-2-yl]-pyridin-3-ylmethanethiol
CID 22300974
N-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-1-pyridin-3-ylmethanamine
CID 110652765
1-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-N-propylpropan-1-amine
CID 62858269
2-(6-methoxynaphthalen-2-yl)-5-(3-methoxyphenyl)-1,3,4-oxadiazole
CID 11348131
2-(3,5-diiodophenyl)-5-(3-methoxyphenyl)-1,3,4-oxadiazole
CID 67510995
2-(4-chlorophenyl)-5-(3-methoxyphenyl)-1,3,4-oxadiazole
CID 687081
methyl 5-(3-methoxyphenyl)-1,3,4-oxadiazole-2-carboxylate
CID 112619027
N-tert-butyl-5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-amine
CID 110456066
1-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-N-methylmethanamine
CID 62139034
4-methoxy-N-[(1S)-1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]aniline
CID 25343436
2-(2,4-dimethylpyrimidin-5-yl)-5-(3-methoxyphenyl)-1,3,4-oxadiazole
CID 99962847

Frequently Asked Questions

What is the IUPAC name of [5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-pyridin-3-ylmethanethiol?
The IUPAC name of [5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-pyridin-3-ylmethanethiol (CID 22298708) is [5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-pyridin-3-ylmethanethiol.
What is the SMILES notation for [5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-pyridin-3-ylmethanethiol?
The canonical SMILES for [5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-pyridin-3-ylmethanethiol is COc1cccc(-c2nnc(C(S)c3cccnc3)o2)c1.
What is the InChIKey of [5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-pyridin-3-ylmethanethiol?
The InChIKey is CCMWZFJYGOBADU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O2S/c1-19-12-6-2-4-10(8-12)14-17-18-15(20-14)13(21)11-5-3-7-16-9-11/h2-9,13,21H,1H3.
What are the key properties of [5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-pyridin-3-ylmethanethiol?
[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-pyridin-3-ylmethanethiol has a molecular weight of 299.36 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-pyridin-3-ylmethanethiol is sourced from PubChem (CID 22298708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).