N-[3-(cyclooctylcarbamoyl)phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide

C20H26N2O3S — CID 20954950

IUPACN-[3-(cyclooctylcarbamoyl)phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide
SMILESO=C(Nc1cccc(C(=O)NC2CCCCCCC2)c1)C1=CSCCO1
InChIInChI=1S/C20H26N2O3S/c23-19(21-16-8-4-2-1-3-5-9-16)15-7-6-10-17(13-15)22-20(24)18-14-26-12-11-25-18/h6-7,10,13-14,16H,1-5,8-9,11-12H2,(H,21,23)(H,22,24)
InChIKeyPBEPEKHSLOQXDW-UHFFFAOYSA-N
MW374.51 g/mol
LogP4.07
Rot. Bonds4

About N-[3-(cyclooctylcarbamoyl)phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide

N-[3-(cyclooctylcarbamoyl)phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide (PubChem CID 20954950) has the molecular formula C20H26N2O3S and a molecular weight of 374.51 g/mol. Its IUPAC name is N-[3-(cyclooctylcarbamoyl)phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide.

Molecular Properties

Compound NameN-[3-(cyclooctylcarbamoyl)phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide
PubChem CID20954950
Molecular FormulaC20H26N2O3S
Molecular Weight374.51 g/mol
Exact Mass374.17
IUPAC NameN-[3-(cyclooctylcarbamoyl)phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide
SMILESO=C(Nc1cccc(C(=O)NC2CCCCCCC2)c1)C1=CSCCO1
InChIInChI=1S/C20H26N2O3S/c23-19(21-16-8-4-2-1-3-5-9-16)15-7-6-10-17(13-15)22-20(24)18-14-26-12-11-25-18/h6-7,10,13-14,16H,1-5,8-9,11-12H2,(H,21,23)(H,22,24)
InChIKeyPBEPEKHSLOQXDW-UHFFFAOYSA-N
XLogP4.07
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.51
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-(cyclopropylcarbamoyl)phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide
CID 20954848
3-[(3-chlorobenzoyl)amino]-N-cyclohexylbenzamide
CID 17170567
1-N-(3-acetylphenyl)-3-N-cyclopentylbenzene-1,3-dicarboxamide
CID 109051927
N-cyclohexyl-3-[(2,2-diphenylacetyl)amino]benzamide
CID 2239978
N-cyclopentyl-3-[(4-methylbenzoyl)amino]benzamide
CID 2221852
N-cyclohexyl-3-(2,2-dimethylpropanoylamino)benzamide
CID 17170559
N-[3-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide
CID 20954955
N-[3-(cycloheptylcarbamoyl)phenyl]-2-iodobenzamide
CID 68778177
N-[3-(cycloheptylcarbamoyl)phenyl]-5-methyl-1,3,4-thiadiazole-2-carboxamide
CID 46329827
N-cyclohexyl-3-(methoxyamino)benzamide
CID 142229646
N,N'-bis[3-(cyclohexylcarbamoyl)phenyl]decanediamide
CID 17170648
N-cyclooctyl-3-[[(1S,2S)-2-methylcyclopropanecarbonyl]amino]benzamide
CID 39896916

Frequently Asked Questions

What is the IUPAC name of N-[3-(cyclooctylcarbamoyl)phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide?
The IUPAC name of N-[3-(cyclooctylcarbamoyl)phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide (CID 20954950) is N-[3-(cyclooctylcarbamoyl)phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide.
What is the SMILES notation for N-[3-(cyclooctylcarbamoyl)phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide?
The canonical SMILES for N-[3-(cyclooctylcarbamoyl)phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide is O=C(Nc1cccc(C(=O)NC2CCCCCCC2)c1)C1=CSCCO1.
What is the InChIKey of N-[3-(cyclooctylcarbamoyl)phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide?
The InChIKey is PBEPEKHSLOQXDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O3S/c23-19(21-16-8-4-2-1-3-5-9-16)15-7-6-10-17(13-15)22-20(24)18-14-26-12-11-25-18/h6-7,10,13-14,16H,1-5,8-9,11-12H2,(H,21,23)(H,22,24).
What are the key properties of N-[3-(cyclooctylcarbamoyl)phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide?
N-[3-(cyclooctylcarbamoyl)phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide has a molecular weight of 374.51 g/mol, XLogP of 4.07, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(cyclooctylcarbamoyl)phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide is sourced from PubChem (CID 20954950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).