2-[2-amino-5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]phenyl]acetonitrile

C12H11N3OS — CID 106921503

IUPAC2-[2-amino-5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]phenyl]acetonitrile
SMILESCc1coc(Sc2ccc(N)c(CC#N)c2)n1
InChIInChI=1S/C12H11N3OS/c1-8-7-16-12(15-8)17-10-2-3-11(14)9(6-10)4-5-13/h2-3,6-7H,4,14H2,1H3
InChIKeyZBGRSWSZQNPPFM-UHFFFAOYSA-N
MW245.31 g/mol
LogP2.78
Rot. Bonds3

About 2-[2-amino-5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]phenyl]acetonitrile

2-[2-amino-5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]phenyl]acetonitrile (PubChem CID 106921503) has the molecular formula C12H11N3OS and a molecular weight of 245.31 g/mol. Its IUPAC name is 2-[2-amino-5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[2-amino-5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]phenyl]acetonitrile
PubChem CID106921503
Molecular FormulaC12H11N3OS
Molecular Weight245.31 g/mol
Exact Mass245.06
IUPAC Name2-[2-amino-5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]phenyl]acetonitrile
SMILESCc1coc(Sc2ccc(N)c(CC#N)c2)n1
InChIInChI=1S/C12H11N3OS/c1-8-7-16-12(15-8)17-10-2-3-11(14)9(6-10)4-5-13/h2-3,6-7H,4,14H2,1H3
InChIKeyZBGRSWSZQNPPFM-UHFFFAOYSA-N
XLogP2.78
TPSA75.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.31
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-Methyl-1,3-oxazol-2-yl)sulfanyl]-5-(trifluoromethyl)aniline
CID 106921458
3-Fluoro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]aniline
CID 106921482
4-[(4-Methyl-1,3-oxazol-2-yl)sulfanyl]-2-(trifluoromethyl)aniline
CID 106921526
4-[(4-Methyl-1,3-oxazol-2-yl)sulfanyl]-3-(trifluoromethyl)aniline
CID 106921545
5-Fluoro-4-methyl-2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]aniline
CID 106921571
3,5-Difluoro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]aniline
CID 106921602
4-[(4,5-Dimethyl-1,3-oxazol-2-yl)sulfanyl]-2-(trifluoromethyl)aniline
CID 106921677
3-Fluoro-2-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]aniline
CID 106921977
2-Fluoro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]aniline
CID 106921978
3-Fluoro-5-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]aniline
CID 106921979
4-Fluoro-2-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]aniline
CID 106921988
3-Fluoro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]aniline
CID 106922065

Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]phenyl]acetonitrile?
The IUPAC name of 2-[2-amino-5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]phenyl]acetonitrile (CID 106921503) is 2-[2-amino-5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]phenyl]acetonitrile.
What is the SMILES notation for 2-[2-amino-5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]phenyl]acetonitrile?
The canonical SMILES for 2-[2-amino-5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]phenyl]acetonitrile is Cc1coc(Sc2ccc(N)c(CC#N)c2)n1.
What is the InChIKey of 2-[2-amino-5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]phenyl]acetonitrile?
The InChIKey is ZBGRSWSZQNPPFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3OS/c1-8-7-16-12(15-8)17-10-2-3-11(14)9(6-10)4-5-13/h2-3,6-7H,4,14H2,1H3.
What are the key properties of 2-[2-amino-5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]phenyl]acetonitrile?
2-[2-amino-5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]phenyl]acetonitrile has a molecular weight of 245.31 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]phenyl]acetonitrile is sourced from PubChem (CID 106921503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).