N-[5-(butylcarbamoyl)-2-methylphenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide

C18H24N2O3S — CID 22554017

IUPACN-[5-(butylcarbamoyl)-2-methylphenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide
SMILESCCCCNC(=O)c1ccc(C)c(NC(=O)C2=C(C)OCCS2)c1
InChIInChI=1S/C18H24N2O3S/c1-4-5-8-19-17(21)14-7-6-12(2)15(11-14)20-18(22)16-13(3)23-9-10-24-16/h6-7,11H,4-5,8-10H2,1-3H3,(H,19,21)(H,20,22)
InChIKeyPQBWJRVGYILFNT-UHFFFAOYSA-N
MW348.47 g/mol
LogP3.46
Rot. Bonds6

About N-[5-(butylcarbamoyl)-2-methylphenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide

N-[5-(butylcarbamoyl)-2-methylphenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide (PubChem CID 22554017) has the molecular formula C18H24N2O3S and a molecular weight of 348.47 g/mol. Its IUPAC name is N-[5-(butylcarbamoyl)-2-methylphenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide.

Molecular Properties

Compound NameN-[5-(butylcarbamoyl)-2-methylphenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide
PubChem CID22554017
Molecular FormulaC18H24N2O3S
Molecular Weight348.47 g/mol
Exact Mass348.15
IUPAC NameN-[5-(butylcarbamoyl)-2-methylphenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide
SMILESCCCCNC(=O)c1ccc(C)c(NC(=O)C2=C(C)OCCS2)c1
InChIInChI=1S/C18H24N2O3S/c1-4-5-8-19-17(21)14-7-6-12(2)15(11-14)20-18(22)16-13(3)23-9-10-24-16/h6-7,11H,4-5,8-10H2,1-3H3,(H,19,21)(H,20,22)
InChIKeyPQBWJRVGYILFNT-UHFFFAOYSA-N
XLogP3.46
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.47
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-methyl-N-[2-[3-(4-propylpiperazin-1-yl)propylcarbamoyl]phenyl]-2,3-dihydro-1,4-oxathiine-5-carboxamide
CID 22553850
3-benzamido-4-methyl-N-pentylbenzamide
CID 17226355
N-[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide
CID 22554044
N-[2-methyl-5-(nonylcarbamoyl)phenyl]furan-2-carboxamide
CID 55555001
6-methyl-N-[4-[3-(3-methylpiperidin-1-yl)propylcarbamoyl]phenyl]-2,3-dihydro-1,4-oxathiine-5-carboxamide
CID 22554078
N-butyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 51180619
1-butyl-3-[5-[(carbamoylamino)carbamoyl]-2-methylphenyl]urea
CID 166386334
N-[2-[2-(4-chlorophenyl)ethylcarbamoyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide
CID 22553811
N-[2-methyl-5-(2-morpholin-4-ylethylcarbamoyl)phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide
CID 20955162
N-[2-methyl-5-[3-[(2S)-2-methylpiperidin-1-yl]propylcarbamoyl]phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide
CID 92710369
N-[2-methyl-5-[3-[(2R)-2-methylpiperidin-1-yl]propylcarbamoyl]phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide
CID 92710368
3-(carbamothioylamino)-4-methyl-N-propylbenzamide
CID 169356590

Frequently Asked Questions

What is the IUPAC name of N-[5-(butylcarbamoyl)-2-methylphenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide?
The IUPAC name of N-[5-(butylcarbamoyl)-2-methylphenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide (CID 22554017) is N-[5-(butylcarbamoyl)-2-methylphenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide.
What is the SMILES notation for N-[5-(butylcarbamoyl)-2-methylphenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide?
The canonical SMILES for N-[5-(butylcarbamoyl)-2-methylphenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide is CCCCNC(=O)c1ccc(C)c(NC(=O)C2=C(C)OCCS2)c1.
What is the InChIKey of N-[5-(butylcarbamoyl)-2-methylphenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide?
The InChIKey is PQBWJRVGYILFNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O3S/c1-4-5-8-19-17(21)14-7-6-12(2)15(11-14)20-18(22)16-13(3)23-9-10-24-16/h6-7,11H,4-5,8-10H2,1-3H3,(H,19,21)(H,20,22).
What are the key properties of N-[5-(butylcarbamoyl)-2-methylphenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide?
N-[5-(butylcarbamoyl)-2-methylphenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide has a molecular weight of 348.47 g/mol, XLogP of 3.46, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(butylcarbamoyl)-2-methylphenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide is sourced from PubChem (CID 22554017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).