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

C15H16N2O2S — CID 17254512

IUPACN-(3-methylsulfanylphenyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
SMILESCSc1cccc(NC(=O)c2noc3c2CCCC3)c1
InChIInChI=1S/C15H16N2O2S/c1-20-11-6-4-5-10(9-11)16-15(18)14-12-7-2-3-8-13(12)19-17-14/h4-6,9H,2-3,7-8H2,1H3,(H,16,18)
InChIKeyJQYBLPKGHCTGCA-UHFFFAOYSA-N
MW288.37 g/mol
LogP3.53
Rot. Bonds3

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

N-(3-methylsulfanylphenyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide (PubChem CID 17254512) has the molecular formula C15H16N2O2S and a molecular weight of 288.37 g/mol. Its IUPAC name is N-(3-methylsulfanylphenyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide.

Molecular Properties

Compound NameN-(3-methylsulfanylphenyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
PubChem CID17254512
Molecular FormulaC15H16N2O2S
Molecular Weight288.37 g/mol
Exact Mass288.09
IUPAC NameN-(3-methylsulfanylphenyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
SMILESCSc1cccc(NC(=O)c2noc3c2CCCC3)c1
InChIInChI=1S/C15H16N2O2S/c1-20-11-6-4-5-10(9-11)16-15(18)14-12-7-2-3-8-13(12)19-17-14/h4-6,9H,2-3,7-8H2,1H3,(H,16,18)
InChIKeyJQYBLPKGHCTGCA-UHFFFAOYSA-N
XLogP3.53
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-5-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbonylamino)benzoic acid
CID 120528927
N-(3-methylsulfanylphenyl)-4H-chromeno[3,4-d][1,2]oxazole-3-carboxamide
CID 46271788
N-(1H-indol-6-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide
CID 45494395
methyl 4-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbonylamino)benzoate
CID 45493533
N-(4-ethylsulfonylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide
CID 99607238
4-methylsulfanyl-N-(3-methylsulfanylphenyl)benzamide
CID 9403388
N-(3-methylsulfanylphenyl)-2,3-dihydro-1H-indene-5-carboxamide
CID 9402797
N-(2-ethylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide
CID 4053928
5-tert-butyl-N-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide;N-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 158514765
3-(carbamoylamino)-N-(3-methylsulfanylphenyl)benzamide
CID 9068240
N-[5-[(2,6-dimethylphenyl)sulfamoyl]-6-methoxy-3-pyridinyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 166752176
(3-methylsulfanylphenyl)carbamothioic S-acid
CID 154169667

Frequently Asked Questions

What is the IUPAC name of N-(3-methylsulfanylphenyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The IUPAC name of N-(3-methylsulfanylphenyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide (CID 17254512) is N-(3-methylsulfanylphenyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide.
What is the SMILES notation for N-(3-methylsulfanylphenyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The canonical SMILES for N-(3-methylsulfanylphenyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide is CSc1cccc(NC(=O)c2noc3c2CCCC3)c1.
What is the InChIKey of N-(3-methylsulfanylphenyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The InChIKey is JQYBLPKGHCTGCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2S/c1-20-11-6-4-5-10(9-11)16-15(18)14-12-7-2-3-8-13(12)19-17-14/h4-6,9H,2-3,7-8H2,1H3,(H,16,18).
What are the key properties of N-(3-methylsulfanylphenyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
N-(3-methylsulfanylphenyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide has a molecular weight of 288.37 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylsulfanylphenyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide is sourced from PubChem (CID 17254512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).