2-cyclohexyl-N-(2-methylsulfanylethyl)-1,3-benzoxazole-6-carboxamide

C17H22N2O2S — CID 23723784

IUPAC2-cyclohexyl-N-(2-methylsulfanylethyl)-1,3-benzoxazole-6-carboxamide
SMILESCSCCNC(=O)c1ccc2nc(C3CCCCC3)oc2c1
InChIInChI=1S/C17H22N2O2S/c1-22-10-9-18-16(20)13-7-8-14-15(11-13)21-17(19-14)12-5-3-2-4-6-12/h7-8,11-12H,2-6,9-10H2,1H3,(H,18,20)
InChIKeyJRQSQFZRXFXVMA-UHFFFAOYSA-N
MW318.44 g/mol
LogP3.97
Rot. Bonds5

About 2-cyclohexyl-N-(2-methylsulfanylethyl)-1,3-benzoxazole-6-carboxamide

2-cyclohexyl-N-(2-methylsulfanylethyl)-1,3-benzoxazole-6-carboxamide (PubChem CID 23723784) has the molecular formula C17H22N2O2S and a molecular weight of 318.44 g/mol. Its IUPAC name is 2-cyclohexyl-N-(2-methylsulfanylethyl)-1,3-benzoxazole-6-carboxamide.

Molecular Properties

Compound Name2-cyclohexyl-N-(2-methylsulfanylethyl)-1,3-benzoxazole-6-carboxamide
PubChem CID23723784
Molecular FormulaC17H22N2O2S
Molecular Weight318.44 g/mol
Exact Mass318.14
IUPAC Name2-cyclohexyl-N-(2-methylsulfanylethyl)-1,3-benzoxazole-6-carboxamide
SMILESCSCCNC(=O)c1ccc2nc(C3CCCCC3)oc2c1
InChIInChI=1S/C17H22N2O2S/c1-22-10-9-18-16(20)13-7-8-14-15(11-13)21-17(19-14)12-5-3-2-4-6-12/h7-8,11-12H,2-6,9-10H2,1H3,(H,18,20)
InChIKeyJRQSQFZRXFXVMA-UHFFFAOYSA-N
XLogP3.97
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 53.97
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-cyclohexyl-N-(2-methylsulfanylethyl)-1,3-benzoxazole-6-carboxamide?
The IUPAC name of 2-cyclohexyl-N-(2-methylsulfanylethyl)-1,3-benzoxazole-6-carboxamide (CID 23723784) is 2-cyclohexyl-N-(2-methylsulfanylethyl)-1,3-benzoxazole-6-carboxamide.
What is the SMILES notation for 2-cyclohexyl-N-(2-methylsulfanylethyl)-1,3-benzoxazole-6-carboxamide?
The canonical SMILES for 2-cyclohexyl-N-(2-methylsulfanylethyl)-1,3-benzoxazole-6-carboxamide is CSCCNC(=O)c1ccc2nc(C3CCCCC3)oc2c1.
What is the InChIKey of 2-cyclohexyl-N-(2-methylsulfanylethyl)-1,3-benzoxazole-6-carboxamide?
The InChIKey is JRQSQFZRXFXVMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2S/c1-22-10-9-18-16(20)13-7-8-14-15(11-13)21-17(19-14)12-5-3-2-4-6-12/h7-8,11-12H,2-6,9-10H2,1H3,(H,18,20).
What are the key properties of 2-cyclohexyl-N-(2-methylsulfanylethyl)-1,3-benzoxazole-6-carboxamide?
2-cyclohexyl-N-(2-methylsulfanylethyl)-1,3-benzoxazole-6-carboxamide has a molecular weight of 318.44 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-N-(2-methylsulfanylethyl)-1,3-benzoxazole-6-carboxamide is sourced from PubChem (CID 23723784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).