5-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,2,4-oxadiazol-5-yl]-1H-pyrrole-3-carbonitrile

C12H9N5OS — CID 136908918

IUPAC5-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,2,4-oxadiazol-5-yl]-1H-pyrrole-3-carbonitrile
SMILESCc1nc(Cc2noc(-c3cc(C#N)c[nH]3)n2)cs1
InChIInChI=1S/C12H9N5OS/c1-7-15-9(6-19-7)3-11-16-12(18-17-11)10-2-8(4-13)5-14-10/h2,5-6,14H,3H2,1H3
InChIKeyMNOBPUMYBBCHOI-UHFFFAOYSA-N
MW271.31 g/mol
LogP2.29
Rot. Bonds3

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

5-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,2,4-oxadiazol-5-yl]-1H-pyrrole-3-carbonitrile (PubChem CID 136908918) has the molecular formula C12H9N5OS and a molecular weight of 271.31 g/mol. Its IUPAC name is 5-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,2,4-oxadiazol-5-yl]-1H-pyrrole-3-carbonitrile.

Molecular Properties

Compound Name5-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,2,4-oxadiazol-5-yl]-1H-pyrrole-3-carbonitrile
PubChem CID136908918
Molecular FormulaC12H9N5OS
Molecular Weight271.31 g/mol
Exact Mass271.05
IUPAC Name5-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,2,4-oxadiazol-5-yl]-1H-pyrrole-3-carbonitrile
SMILESCc1nc(Cc2noc(-c3cc(C#N)c[nH]3)n2)cs1
InChIInChI=1S/C12H9N5OS/c1-7-15-9(6-19-7)3-11-16-12(18-17-11)10-2-8(4-13)5-14-10/h2,5-6,14H,3H2,1H3
InChIKeyMNOBPUMYBBCHOI-UHFFFAOYSA-N
XLogP2.29
TPSA91.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.31
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[3-[(6-methoxy-3-pyridinyl)methyl]-1,2,4-oxadiazol-5-yl]-1H-pyrrole-3-carbonitrile
CID 136701122
5-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-3-carbonitrile
CID 136955791
4-methyl-5-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,2,4-oxadiazol-5-yl]thiophen-2-amine
CID 62798415
2-fluoro-6-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,2,4-oxadiazol-5-yl]benzonitrile
CID 106524590
5-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-3-carbonitrile
CID 137015006
2-bromo-5-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,2,4-oxadiazol-5-yl]phenol
CID 104937973
5-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-1H-pyrrole-3-carbonitrile
CID 136908028
2,4-dimethyl-6-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,2,4-oxadiazol-5-yl]aniline
CID 63112673
5-[3-(4-hydroxy-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-3-carbonitrile
CID 136770720
5-(3-phenyl-1,2,4-oxadiazol-5-yl)-1H-pyrrole-3-carbonitrile
CID 137015001
4-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,2,4-oxadiazol-5-yl]benzoic acid
CID 62925499
2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,2,4-oxadiazol-5-yl]benzoic acid
CID 62799486

Frequently Asked Questions

What is the IUPAC name of 5-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,2,4-oxadiazol-5-yl]-1H-pyrrole-3-carbonitrile?
The IUPAC name of 5-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,2,4-oxadiazol-5-yl]-1H-pyrrole-3-carbonitrile (CID 136908918) is 5-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,2,4-oxadiazol-5-yl]-1H-pyrrole-3-carbonitrile.
What is the SMILES notation for 5-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,2,4-oxadiazol-5-yl]-1H-pyrrole-3-carbonitrile?
The canonical SMILES for 5-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,2,4-oxadiazol-5-yl]-1H-pyrrole-3-carbonitrile is Cc1nc(Cc2noc(-c3cc(C#N)c[nH]3)n2)cs1.
What is the InChIKey of 5-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,2,4-oxadiazol-5-yl]-1H-pyrrole-3-carbonitrile?
The InChIKey is MNOBPUMYBBCHOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N5OS/c1-7-15-9(6-19-7)3-11-16-12(18-17-11)10-2-8(4-13)5-14-10/h2,5-6,14H,3H2,1H3.
What are the key properties of 5-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,2,4-oxadiazol-5-yl]-1H-pyrrole-3-carbonitrile?
5-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,2,4-oxadiazol-5-yl]-1H-pyrrole-3-carbonitrile has a molecular weight of 271.31 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,2,4-oxadiazol-5-yl]-1H-pyrrole-3-carbonitrile is sourced from PubChem (CID 136908918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).