N-[2-(4,4-dimethylhexan-2-yl)phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide

C20H29NO2S — CID 58812869

IUPACN-[2-(4,4-dimethylhexan-2-yl)phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide
SMILESCCC(C)(C)CC(C)c1ccccc1NC(=O)C1=C(C)OCCS1
InChIInChI=1S/C20H29NO2S/c1-6-20(4,5)13-14(2)16-9-7-8-10-17(16)21-19(22)18-15(3)23-11-12-24-18/h7-10,14H,6,11-13H2,1-5H3,(H,21,22)
InChIKeyVKMZRZLZDFWISJ-UHFFFAOYSA-N
MW347.52 g/mol
LogP5.55
Rot. Bonds6

About N-[2-(4,4-dimethylhexan-2-yl)phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide

N-[2-(4,4-dimethylhexan-2-yl)phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide (PubChem CID 58812869) has the molecular formula C20H29NO2S and a molecular weight of 347.52 g/mol. Its IUPAC name is N-[2-(4,4-dimethylhexan-2-yl)phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide.

Molecular Properties

Compound NameN-[2-(4,4-dimethylhexan-2-yl)phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide
PubChem CID58812869
Molecular FormulaC20H29NO2S
Molecular Weight347.52 g/mol
Exact Mass347.19
IUPAC NameN-[2-(4,4-dimethylhexan-2-yl)phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide
SMILESCCC(C)(C)CC(C)c1ccccc1NC(=O)C1=C(C)OCCS1
InChIInChI=1S/C20H29NO2S/c1-6-20(4,5)13-14(2)16-9-7-8-10-17(16)21-19(22)18-15(3)23-11-12-24-18/h7-10,14H,6,11-13H2,1-5H3,(H,21,22)
InChIKeyVKMZRZLZDFWISJ-UHFFFAOYSA-N
XLogP5.55
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.52
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-methyl-N-[2-(1-propan-2-ylsulfanylethyl)phenyl]-2,3-dihydro-1,4-oxathiine-5-carboxamide
CID 59559827
N-[2-(4,4-dimethylhexan-2-yl)phenyl]-3-methylthiophene-2-carboxamide
CID 58812874
6-methyl-N-[2-[3-(4-propylpiperazin-1-yl)propylcarbamoyl]phenyl]-2,3-dihydro-1,4-oxathiine-5-carboxamide
CID 22553850
N-[4-chloro-2-(2-phenylpropylcarbamoyl)phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide
CID 22553895
N-[5-(butylcarbamoyl)-2-methylphenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide
CID 22554017
6-methyl-N-[2-[2-(4-methylsulfanylphenyl)ethylcarbamoyl]phenyl]-2,3-dihydro-1,4-oxathiine-5-carboxamide
CID 22553857
N-(2-butan-2-ylphenyl)-2-fluoro-3-methylbenzamide
CID 80710438
N-[2-[(2R)-butan-2-yl]phenyl]benzamide
CID 849169
N-(2-butan-2-ylphenyl)-3-chloro-2,2-dimethylpropanamide
CID 55247136
N-[2-[(2S)-butan-2-yl]phenyl]-2-methylpropanamide
CID 959786
N-[2-[(2R)-butan-2-yl]phenyl]acetamide
CID 959734
4-fluoro-6-methyl-3-[(6-methyl-2,3-dihydro-1,4-oxathiine-5-carbonyl)amino]-1-propan-2-ylcyclohexa-2,4-diene-1-carboxylic acid
CID 67794601

Frequently Asked Questions

What is the IUPAC name of N-[2-(4,4-dimethylhexan-2-yl)phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide?
The IUPAC name of N-[2-(4,4-dimethylhexan-2-yl)phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide (CID 58812869) is N-[2-(4,4-dimethylhexan-2-yl)phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide.
What is the SMILES notation for N-[2-(4,4-dimethylhexan-2-yl)phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide?
The canonical SMILES for N-[2-(4,4-dimethylhexan-2-yl)phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide is CCC(C)(C)CC(C)c1ccccc1NC(=O)C1=C(C)OCCS1.
What is the InChIKey of N-[2-(4,4-dimethylhexan-2-yl)phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide?
The InChIKey is VKMZRZLZDFWISJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO2S/c1-6-20(4,5)13-14(2)16-9-7-8-10-17(16)21-19(22)18-15(3)23-11-12-24-18/h7-10,14H,6,11-13H2,1-5H3,(H,21,22).
What are the key properties of N-[2-(4,4-dimethylhexan-2-yl)phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide?
N-[2-(4,4-dimethylhexan-2-yl)phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide has a molecular weight of 347.52 g/mol, XLogP of 5.55, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4,4-dimethylhexan-2-yl)phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide is sourced from PubChem (CID 58812869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).