3-[3-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,2,4-oxadiazol-5-yl]aniline

C13H12N4OS — CID 62795815

IUPAC3-[3-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,2,4-oxadiazol-5-yl]aniline
SMILESCc1csc(Cc2noc(-c3cccc(N)c3)n2)n1
InChIInChI=1S/C13H12N4OS/c1-8-7-19-12(15-8)6-11-16-13(18-17-11)9-3-2-4-10(14)5-9/h2-5,7H,6,14H2,1H3
InChIKeyHTCIMTIFZRCHEX-UHFFFAOYSA-N
MW272.33 g/mol
LogP2.67
Rot. Bonds3

About 3-[3-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,2,4-oxadiazol-5-yl]aniline

3-[3-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,2,4-oxadiazol-5-yl]aniline (PubChem CID 62795815) has the molecular formula C13H12N4OS and a molecular weight of 272.33 g/mol. Its IUPAC name is 3-[3-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,2,4-oxadiazol-5-yl]aniline.

Molecular Properties

Compound Name3-[3-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,2,4-oxadiazol-5-yl]aniline
PubChem CID62795815
Molecular FormulaC13H12N4OS
Molecular Weight272.33 g/mol
Exact Mass272.07
IUPAC Name3-[3-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,2,4-oxadiazol-5-yl]aniline
SMILESCc1csc(Cc2noc(-c3cccc(N)c3)n2)n1
InChIInChI=1S/C13H12N4OS/c1-8-7-19-12(15-8)6-11-16-13(18-17-11)9-3-2-4-10(14)5-9/h2-5,7H,6,14H2,1H3
InChIKeyHTCIMTIFZRCHEX-UHFFFAOYSA-N
XLogP2.67
TPSA77.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[3-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,2,4-oxadiazol-5-yl]phenol
CID 63846104
2-amino-4-[3-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,2,4-oxadiazol-5-yl]phenol
CID 136872259
5-methyl-3-[3-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,2,4-oxadiazol-5-yl]thiophen-2-amine
CID 63617375
4-fluoro-2-[3-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,2,4-oxadiazol-5-yl]aniline
CID 62797369
3-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline
CID 62829126
3-[3-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,2,4-oxadiazol-5-yl]pyrazin-2-amine
CID 55169574
3-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline
CID 43152232
3-(4-methyl-1,3-thiazol-2-yl)aniline
CID 7148568
2-[3-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,2,4-oxadiazol-5-yl]benzoic acid
CID 62797202
(S)-[3-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,2,4-oxadiazol-5-yl]-phenylmethanamine
CID 104898638
5-(3-aminophenyl)-1,2,4-oxadiazol-3-amine
CID 65417275
3-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 65137222

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,2,4-oxadiazol-5-yl]aniline?
The IUPAC name of 3-[3-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,2,4-oxadiazol-5-yl]aniline (CID 62795815) is 3-[3-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,2,4-oxadiazol-5-yl]aniline.
What is the SMILES notation for 3-[3-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,2,4-oxadiazol-5-yl]aniline?
The canonical SMILES for 3-[3-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,2,4-oxadiazol-5-yl]aniline is Cc1csc(Cc2noc(-c3cccc(N)c3)n2)n1.
What is the InChIKey of 3-[3-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,2,4-oxadiazol-5-yl]aniline?
The InChIKey is HTCIMTIFZRCHEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4OS/c1-8-7-19-12(15-8)6-11-16-13(18-17-11)9-3-2-4-10(14)5-9/h2-5,7H,6,14H2,1H3.
What are the key properties of 3-[3-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,2,4-oxadiazol-5-yl]aniline?
3-[3-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,2,4-oxadiazol-5-yl]aniline has a molecular weight of 272.33 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,2,4-oxadiazol-5-yl]aniline is sourced from PubChem (CID 62795815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).