4-(1,3-benzoxazol-2-ylsulfanylmethyl)pyridine-2-carbonitrile

C14H9N3OS — CID 63883856

IUPAC4-(1,3-benzoxazol-2-ylsulfanylmethyl)pyridine-2-carbonitrile
SMILESN#Cc1cc(CSc2nc3ccccc3o2)ccn1
InChIInChI=1S/C14H9N3OS/c15-8-11-7-10(5-6-16-11)9-19-14-17-12-3-1-2-4-13(12)18-14/h1-7H,9H2
InChIKeyRWRUNSLMZLLCGD-UHFFFAOYSA-N
MW267.31 g/mol
LogP3.39
Rot. Bonds3

About 4-(1,3-benzoxazol-2-ylsulfanylmethyl)pyridine-2-carbonitrile

4-(1,3-benzoxazol-2-ylsulfanylmethyl)pyridine-2-carbonitrile (PubChem CID 63883856) has the molecular formula C14H9N3OS and a molecular weight of 267.31 g/mol. Its IUPAC name is 4-(1,3-benzoxazol-2-ylsulfanylmethyl)pyridine-2-carbonitrile.

Molecular Properties

Compound Name4-(1,3-benzoxazol-2-ylsulfanylmethyl)pyridine-2-carbonitrile
PubChem CID63883856
Molecular FormulaC14H9N3OS
Molecular Weight267.31 g/mol
Exact Mass267.05
IUPAC Name4-(1,3-benzoxazol-2-ylsulfanylmethyl)pyridine-2-carbonitrile
SMILESN#Cc1cc(CSc2nc3ccccc3o2)ccn1
InChIInChI=1S/C14H9N3OS/c15-8-11-7-10(5-6-16-11)9-19-14-17-12-3-1-2-4-13(12)18-14/h1-7H,9H2
InChIKeyRWRUNSLMZLLCGD-UHFFFAOYSA-N
XLogP3.39
TPSA62.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(1,3-benzoxazol-2-ylsulfanylmethyl)pyridin-2-amine
CID 62467489
4-(1,3-oxazol-2-ylsulfanylmethyl)pyridine-2-carbonitrile
CID 106922512
2-[(3-methylphenyl)methylsulfanyl]-1,3-benzoxazole
CID 4299873
2-(1,3-benzoxazol-2-ylsulfanyl)pyrimidine-4-carbonitrile
CID 107551342
4-[(2-fluorophenyl)sulfanylmethyl]pyridine-2-carbonitrile
CID 63885602
2-[(3-phenoxyphenyl)methylsulfanyl]-1,3-benzoxazole
CID 682803
4-(1,3-benzoxazol-2-ylsulfanylmethyl)-3-methylbenzonitrile
CID 114483966
4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]pyridine-2-carbonitrile
CID 63886379
4-[(4-bromophenyl)sulfanylmethyl]pyridine-2-carbonitrile
CID 63884833
2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-1,3-benzoxazole
CID 47008823
4-[(3-amino-2-pyridinyl)sulfanylmethyl]pyridine-2-carbonitrile
CID 63881758
1-(1,3-benzoxazol-2-ylsulfanyl)-N,N-dimethylmethanamine
CID 119085238

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzoxazol-2-ylsulfanylmethyl)pyridine-2-carbonitrile?
The IUPAC name of 4-(1,3-benzoxazol-2-ylsulfanylmethyl)pyridine-2-carbonitrile (CID 63883856) is 4-(1,3-benzoxazol-2-ylsulfanylmethyl)pyridine-2-carbonitrile.
What is the SMILES notation for 4-(1,3-benzoxazol-2-ylsulfanylmethyl)pyridine-2-carbonitrile?
The canonical SMILES for 4-(1,3-benzoxazol-2-ylsulfanylmethyl)pyridine-2-carbonitrile is N#Cc1cc(CSc2nc3ccccc3o2)ccn1.
What is the InChIKey of 4-(1,3-benzoxazol-2-ylsulfanylmethyl)pyridine-2-carbonitrile?
The InChIKey is RWRUNSLMZLLCGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9N3OS/c15-8-11-7-10(5-6-16-11)9-19-14-17-12-3-1-2-4-13(12)18-14/h1-7H,9H2.
What are the key properties of 4-(1,3-benzoxazol-2-ylsulfanylmethyl)pyridine-2-carbonitrile?
4-(1,3-benzoxazol-2-ylsulfanylmethyl)pyridine-2-carbonitrile has a molecular weight of 267.31 g/mol, XLogP of 3.39, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzoxazol-2-ylsulfanylmethyl)pyridine-2-carbonitrile is sourced from PubChem (CID 63883856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).