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

C19H24N2O3S — CID 20955094

IUPACN-[5-(azepane-1-carbonyl)-2-methylphenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide
SMILESCc1ccc(C(=O)N2CCCCCC2)cc1NC(=O)C1=CSCCO1
InChIInChI=1S/C19H24N2O3S/c1-14-6-7-15(19(23)21-8-4-2-3-5-9-21)12-16(14)20-18(22)17-13-25-11-10-24-17/h6-7,12-13H,2-5,8-11H2,1H3,(H,20,22)
InChIKeyYBRPYKBHUZNBIT-UHFFFAOYSA-N
MW360.48 g/mol
LogP3.55
Rot. Bonds3

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

N-[5-(azepane-1-carbonyl)-2-methylphenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide (PubChem CID 20955094) has the molecular formula C19H24N2O3S and a molecular weight of 360.48 g/mol. Its IUPAC name is N-[5-(azepane-1-carbonyl)-2-methylphenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide.

Molecular Properties

Compound NameN-[5-(azepane-1-carbonyl)-2-methylphenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide
PubChem CID20955094
Molecular FormulaC19H24N2O3S
Molecular Weight360.48 g/mol
Exact Mass360.15
IUPAC NameN-[5-(azepane-1-carbonyl)-2-methylphenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide
SMILESCc1ccc(C(=O)N2CCCCCC2)cc1NC(=O)C1=CSCCO1
InChIInChI=1S/C19H24N2O3S/c1-14-6-7-15(19(23)21-8-4-2-3-5-9-21)12-16(14)20-18(22)17-13-25-11-10-24-17/h6-7,12-13H,2-5,8-11H2,1H3,(H,20,22)
InChIKeyYBRPYKBHUZNBIT-UHFFFAOYSA-N
XLogP3.55
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.48
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-methyl-5-(4-piperidin-1-ylpiperidine-1-carbonyl)phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide
CID 20955111
N-[5-[4-(3-methoxyphenyl)piperazine-1-carbonyl]-2-methylphenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide
CID 20955096
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
N-[2-methyl-5-(piperidine-1-carbonyl)phenyl]furan-2-carboxamide
CID 6459657
N-[3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide
CID 20954930
N-(5-chloro-2-methylphenyl)-4-(piperidine-1-carbonyl)benzamide
CID 109044656
N-[2-methyl-5-[4-(piperidine-1-carbonyl)piperidine-1-carbonyl]phenyl]benzamide
CID 55630713
N-[2-methyl-5-[4-(2-pyrrolidin-1-ylethyl)piperazine-1-carbonyl]phenyl]benzamide
CID 112820366
N-[4-(methylcarbamoyl)phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide
CID 20954868
2-chloro-N-[2-methyl-5-(thiomorpholine-4-carbonyl)phenyl]acetamide
CID 146085920
N-[4-(2-pyrrolidin-1-ylethylcarbamoyl)phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide
CID 20954883

Frequently Asked Questions

What is the IUPAC name of N-[5-(azepane-1-carbonyl)-2-methylphenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide?
The IUPAC name of N-[5-(azepane-1-carbonyl)-2-methylphenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide (CID 20955094) is N-[5-(azepane-1-carbonyl)-2-methylphenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide.
What is the SMILES notation for N-[5-(azepane-1-carbonyl)-2-methylphenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide?
The canonical SMILES for N-[5-(azepane-1-carbonyl)-2-methylphenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide is Cc1ccc(C(=O)N2CCCCCC2)cc1NC(=O)C1=CSCCO1.
What is the InChIKey of N-[5-(azepane-1-carbonyl)-2-methylphenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide?
The InChIKey is YBRPYKBHUZNBIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O3S/c1-14-6-7-15(19(23)21-8-4-2-3-5-9-21)12-16(14)20-18(22)17-13-25-11-10-24-17/h6-7,12-13H,2-5,8-11H2,1H3,(H,20,22).
What are the key properties of N-[5-(azepane-1-carbonyl)-2-methylphenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide?
N-[5-(azepane-1-carbonyl)-2-methylphenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide has a molecular weight of 360.48 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(azepane-1-carbonyl)-2-methylphenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide is sourced from PubChem (CID 20955094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).