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

C17H22N2O4S — CID 20954859

IUPACN-[4-(3-ethoxypropylcarbamoyl)phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide
SMILESCCOCCCNC(=O)c1ccc(NC(=O)C2=CSCCO2)cc1
InChIInChI=1S/C17H22N2O4S/c1-2-22-9-3-8-18-16(20)13-4-6-14(7-5-13)19-17(21)15-12-24-11-10-23-15/h4-7,12H,2-3,8-11H2,1H3,(H,18,20)(H,19,21)
InChIKeyZWCIPKICTJPLSW-UHFFFAOYSA-N
MW350.44 g/mol
LogP2.39
Rot. Bonds8

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

N-[4-(3-ethoxypropylcarbamoyl)phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide (PubChem CID 20954859) has the molecular formula C17H22N2O4S and a molecular weight of 350.44 g/mol. Its IUPAC name is N-[4-(3-ethoxypropylcarbamoyl)phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide.

Molecular Properties

Compound NameN-[4-(3-ethoxypropylcarbamoyl)phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide
PubChem CID20954859
Molecular FormulaC17H22N2O4S
Molecular Weight350.44 g/mol
Exact Mass350.13
IUPAC NameN-[4-(3-ethoxypropylcarbamoyl)phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide
SMILESCCOCCCNC(=O)c1ccc(NC(=O)C2=CSCCO2)cc1
InChIInChI=1S/C17H22N2O4S/c1-2-22-9-3-8-18-16(20)13-4-6-14(7-5-13)19-17(21)15-12-24-11-10-23-15/h4-7,12H,2-3,8-11H2,1H3,(H,18,20)(H,19,21)
InChIKeyZWCIPKICTJPLSW-UHFFFAOYSA-N
XLogP2.39
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3-ethoxypropylcarbamoyl)phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide?
The IUPAC name of N-[4-(3-ethoxypropylcarbamoyl)phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide (CID 20954859) is N-[4-(3-ethoxypropylcarbamoyl)phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide.
What is the SMILES notation for N-[4-(3-ethoxypropylcarbamoyl)phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide?
The canonical SMILES for N-[4-(3-ethoxypropylcarbamoyl)phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide is CCOCCCNC(=O)c1ccc(NC(=O)C2=CSCCO2)cc1.
What is the InChIKey of N-[4-(3-ethoxypropylcarbamoyl)phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide?
The InChIKey is ZWCIPKICTJPLSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4S/c1-2-22-9-3-8-18-16(20)13-4-6-14(7-5-13)19-17(21)15-12-24-11-10-23-15/h4-7,12H,2-3,8-11H2,1H3,(H,18,20)(H,19,21).
What are the key properties of N-[4-(3-ethoxypropylcarbamoyl)phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide?
N-[4-(3-ethoxypropylcarbamoyl)phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide has a molecular weight of 350.44 g/mol, XLogP of 2.39, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-ethoxypropylcarbamoyl)phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide is sourced from PubChem (CID 20954859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).