2-[(2-fluorophenyl)methyl]-N-(2-methylsulfanylethyl)-1,3-benzoxazole-6-carboxamide

C18H17FN2O2S — CID 23723867

IUPAC2-[(2-fluorophenyl)methyl]-N-(2-methylsulfanylethyl)-1,3-benzoxazole-6-carboxamide
SMILESCSCCNC(=O)c1ccc2nc(Cc3ccccc3F)oc2c1
InChIInChI=1S/C18H17FN2O2S/c1-24-9-8-20-18(22)13-6-7-15-16(10-13)23-17(21-15)11-12-4-2-3-5-14(12)19/h2-7,10H,8-9,11H2,1H3,(H,20,22)
InChIKeyDGQPRWGVBOAZKP-UHFFFAOYSA-N
MW344.41 g/mol
LogP3.65
Rot. Bonds6

About 2-[(2-fluorophenyl)methyl]-N-(2-methylsulfanylethyl)-1,3-benzoxazole-6-carboxamide

2-[(2-fluorophenyl)methyl]-N-(2-methylsulfanylethyl)-1,3-benzoxazole-6-carboxamide (PubChem CID 23723867) has the molecular formula C18H17FN2O2S and a molecular weight of 344.41 g/mol. Its IUPAC name is 2-[(2-fluorophenyl)methyl]-N-(2-methylsulfanylethyl)-1,3-benzoxazole-6-carboxamide.

Molecular Properties

Compound Name2-[(2-fluorophenyl)methyl]-N-(2-methylsulfanylethyl)-1,3-benzoxazole-6-carboxamide
PubChem CID23723867
Molecular FormulaC18H17FN2O2S
Molecular Weight344.41 g/mol
Exact Mass344.10
IUPAC Name2-[(2-fluorophenyl)methyl]-N-(2-methylsulfanylethyl)-1,3-benzoxazole-6-carboxamide
SMILESCSCCNC(=O)c1ccc2nc(Cc3ccccc3F)oc2c1
InChIInChI=1S/C18H17FN2O2S/c1-24-9-8-20-18(22)13-6-7-15-16(10-13)23-17(21-15)11-12-4-2-3-5-14(12)19/h2-7,10H,8-9,11H2,1H3,(H,20,22)
InChIKeyDGQPRWGVBOAZKP-UHFFFAOYSA-N
XLogP3.65
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-fluorophenyl)methyl]-N-(2-methylsulfanylethyl)-1,3-benzoxazole-6-carboxamide?
The IUPAC name of 2-[(2-fluorophenyl)methyl]-N-(2-methylsulfanylethyl)-1,3-benzoxazole-6-carboxamide (CID 23723867) is 2-[(2-fluorophenyl)methyl]-N-(2-methylsulfanylethyl)-1,3-benzoxazole-6-carboxamide.
What is the SMILES notation for 2-[(2-fluorophenyl)methyl]-N-(2-methylsulfanylethyl)-1,3-benzoxazole-6-carboxamide?
The canonical SMILES for 2-[(2-fluorophenyl)methyl]-N-(2-methylsulfanylethyl)-1,3-benzoxazole-6-carboxamide is CSCCNC(=O)c1ccc2nc(Cc3ccccc3F)oc2c1.
What is the InChIKey of 2-[(2-fluorophenyl)methyl]-N-(2-methylsulfanylethyl)-1,3-benzoxazole-6-carboxamide?
The InChIKey is DGQPRWGVBOAZKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN2O2S/c1-24-9-8-20-18(22)13-6-7-15-16(10-13)23-17(21-15)11-12-4-2-3-5-14(12)19/h2-7,10H,8-9,11H2,1H3,(H,20,22).
What are the key properties of 2-[(2-fluorophenyl)methyl]-N-(2-methylsulfanylethyl)-1,3-benzoxazole-6-carboxamide?
2-[(2-fluorophenyl)methyl]-N-(2-methylsulfanylethyl)-1,3-benzoxazole-6-carboxamide has a molecular weight of 344.41 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-fluorophenyl)methyl]-N-(2-methylsulfanylethyl)-1,3-benzoxazole-6-carboxamide is sourced from PubChem (CID 23723867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).