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

C15H16N2O3S — CID 20954860

IUPACN-[4-(prop-2-enylcarbamoyl)phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide
SMILESC=CCNC(=O)c1ccc(NC(=O)C2=CSCCO2)cc1
InChIInChI=1S/C15H16N2O3S/c1-2-7-16-14(18)11-3-5-12(6-4-11)17-15(19)13-10-21-9-8-20-13/h2-6,10H,1,7-9H2,(H,16,18)(H,17,19)
InChIKeyCVQWNHIEMKEHCE-UHFFFAOYSA-N
MW304.37 g/mol
LogP2.15
Rot. Bonds5

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

N-[4-(prop-2-enylcarbamoyl)phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide (PubChem CID 20954860) has the molecular formula C15H16N2O3S and a molecular weight of 304.37 g/mol. Its IUPAC name is N-[4-(prop-2-enylcarbamoyl)phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide.

Molecular Properties

Compound NameN-[4-(prop-2-enylcarbamoyl)phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide
PubChem CID20954860
Molecular FormulaC15H16N2O3S
Molecular Weight304.37 g/mol
Exact Mass304.09
IUPAC NameN-[4-(prop-2-enylcarbamoyl)phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide
SMILESC=CCNC(=O)c1ccc(NC(=O)C2=CSCCO2)cc1
InChIInChI=1S/C15H16N2O3S/c1-2-7-16-14(18)11-3-5-12(6-4-11)17-15(19)13-10-21-9-8-20-13/h2-6,10H,1,7-9H2,(H,16,18)(H,17,19)
InChIKeyCVQWNHIEMKEHCE-UHFFFAOYSA-N
XLogP2.15
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-dimethylamino-N-(5-(2-mercaptoacetylamino)pentyl)benzamide
CID 11267278
4-(dimethylamino)-N-(6-sulfanylhexyl)benzamide
CID 11277483
N-[4-(benzylcarbamoyl)phenyl]oxolane-2-carboxamide
CID 4916601
N-(2-morpholin-4-ylethyl)-4-(pentanoylamino)benzamide
CID 2212314
4-acetamido-N-(3-methoxypropyl)benzamide
CID 2096192
4-(acetylamino)-N-(3-isopropoxypropyl)benzamide
CID 2228400
N-{3-[(isopropylamino)carbonyl]phenyl}-2-methyl-5,6-dihydro-1,4-oxathiine-3-carboxamide
CID 22553945
N-(4-{[(3-isopropoxypropyl)amino]carbonyl}phenyl)tetrahydrofuran-2-carboxamide
CID 3244061
N-[4-(butylcarbamoyl)phenyl]oxolane-2-carboxamide
CID 3244920
N-[4-[(4-fluorophenyl)methylcarbamoyl]phenyl]oxolane-2-carboxamide
CID 4198331
4-dimethylamino-N-[6-(2-mercaptoacetylamino)hexyl]benzamide
CID 11279156
4-(Dimethylamino)-N-[4-(2-sulfanylacetamido)butyl]benzamide
CID 16733412

Frequently Asked Questions

What is the IUPAC name of N-[4-(prop-2-enylcarbamoyl)phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide?
The IUPAC name of N-[4-(prop-2-enylcarbamoyl)phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide (CID 20954860) is N-[4-(prop-2-enylcarbamoyl)phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide.
What is the SMILES notation for N-[4-(prop-2-enylcarbamoyl)phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide?
The canonical SMILES for N-[4-(prop-2-enylcarbamoyl)phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide is C=CCNC(=O)c1ccc(NC(=O)C2=CSCCO2)cc1.
What is the InChIKey of N-[4-(prop-2-enylcarbamoyl)phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide?
The InChIKey is CVQWNHIEMKEHCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3S/c1-2-7-16-14(18)11-3-5-12(6-4-11)17-15(19)13-10-21-9-8-20-13/h2-6,10H,1,7-9H2,(H,16,18)(H,17,19).
What are the key properties of N-[4-(prop-2-enylcarbamoyl)phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide?
N-[4-(prop-2-enylcarbamoyl)phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide has a molecular weight of 304.37 g/mol, XLogP of 2.15, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(prop-2-enylcarbamoyl)phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide is sourced from PubChem (CID 20954860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).