5-methyl-N-(2-methylsulfanylphenyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide

C16H18N2O2S — CID 17254466

IUPAC5-methyl-N-(2-methylsulfanylphenyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
SMILESCSc1ccccc1NC(=O)c1noc2c1CC(C)CC2
InChIInChI=1S/C16H18N2O2S/c1-10-7-8-13-11(9-10)15(18-20-13)16(19)17-12-5-3-4-6-14(12)21-2/h3-6,10H,7-9H2,1-2H3,(H,17,19)
InChIKeyMZYZPQFCPDRRFP-UHFFFAOYSA-N
MW302.40 g/mol
LogP3.77
Rot. Bonds3

About 5-methyl-N-(2-methylsulfanylphenyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide

5-methyl-N-(2-methylsulfanylphenyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide (PubChem CID 17254466) has the molecular formula C16H18N2O2S and a molecular weight of 302.40 g/mol. Its IUPAC name is 5-methyl-N-(2-methylsulfanylphenyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide.

Molecular Properties

Compound Name5-methyl-N-(2-methylsulfanylphenyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
PubChem CID17254466
Molecular FormulaC16H18N2O2S
Molecular Weight302.40 g/mol
Exact Mass302.11
IUPAC Name5-methyl-N-(2-methylsulfanylphenyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
SMILESCSc1ccccc1NC(=O)c1noc2c1CC(C)CC2
InChIInChI=1S/C16H18N2O2S/c1-10-7-8-13-11(9-10)15(18-20-13)16(19)17-12-5-3-4-6-14(12)21-2/h3-6,10H,7-9H2,1-2H3,(H,17,19)
InChIKeyMZYZPQFCPDRRFP-UHFFFAOYSA-N
XLogP3.77
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-(2-methylsulfanylphenyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The IUPAC name of 5-methyl-N-(2-methylsulfanylphenyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide (CID 17254466) is 5-methyl-N-(2-methylsulfanylphenyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide.
What is the SMILES notation for 5-methyl-N-(2-methylsulfanylphenyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The canonical SMILES for 5-methyl-N-(2-methylsulfanylphenyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide is CSc1ccccc1NC(=O)c1noc2c1CC(C)CC2.
What is the InChIKey of 5-methyl-N-(2-methylsulfanylphenyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The InChIKey is MZYZPQFCPDRRFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2S/c1-10-7-8-13-11(9-10)15(18-20-13)16(19)17-12-5-3-4-6-14(12)21-2/h3-6,10H,7-9H2,1-2H3,(H,17,19).
What are the key properties of 5-methyl-N-(2-methylsulfanylphenyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
5-methyl-N-(2-methylsulfanylphenyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide has a molecular weight of 302.40 g/mol, XLogP of 3.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-(2-methylsulfanylphenyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide is sourced from PubChem (CID 17254466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).