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

C17H22N2O3S — CID 20954849

IUPACN-[4-(3-methylbutylcarbamoyl)phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide
SMILESCC(C)CCNC(=O)c1ccc(NC(=O)C2=CSCCO2)cc1
InChIInChI=1S/C17H22N2O3S/c1-12(2)7-8-18-16(20)13-3-5-14(6-4-13)19-17(21)15-11-23-10-9-22-15/h3-6,11-12H,7-10H2,1-2H3,(H,18,20)(H,19,21)
InChIKeyCGVZXCVCIOHMSX-UHFFFAOYSA-N
MW334.44 g/mol
LogP3.01
Rot. Bonds6

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

N-[4-(3-methylbutylcarbamoyl)phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide (PubChem CID 20954849) has the molecular formula C17H22N2O3S and a molecular weight of 334.44 g/mol. Its IUPAC name is N-[4-(3-methylbutylcarbamoyl)phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide.

Molecular Properties

Compound NameN-[4-(3-methylbutylcarbamoyl)phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide
PubChem CID20954849
Molecular FormulaC17H22N2O3S
Molecular Weight334.44 g/mol
Exact Mass334.14
IUPAC NameN-[4-(3-methylbutylcarbamoyl)phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide
SMILESCC(C)CCNC(=O)c1ccc(NC(=O)C2=CSCCO2)cc1
InChIInChI=1S/C17H22N2O3S/c1-12(2)7-8-18-16(20)13-3-5-14(6-4-13)19-17(21)15-11-23-10-9-22-15/h3-6,11-12H,7-10H2,1-2H3,(H,18,20)(H,19,21)
InChIKeyCGVZXCVCIOHMSX-UHFFFAOYSA-N
XLogP3.01
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3-methylbutylcarbamoyl)phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide?
The IUPAC name of N-[4-(3-methylbutylcarbamoyl)phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide (CID 20954849) is N-[4-(3-methylbutylcarbamoyl)phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide.
What is the SMILES notation for N-[4-(3-methylbutylcarbamoyl)phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide?
The canonical SMILES for N-[4-(3-methylbutylcarbamoyl)phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide is CC(C)CCNC(=O)c1ccc(NC(=O)C2=CSCCO2)cc1.
What is the InChIKey of N-[4-(3-methylbutylcarbamoyl)phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide?
The InChIKey is CGVZXCVCIOHMSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O3S/c1-12(2)7-8-18-16(20)13-3-5-14(6-4-13)19-17(21)15-11-23-10-9-22-15/h3-6,11-12H,7-10H2,1-2H3,(H,18,20)(H,19,21).
What are the key properties of N-[4-(3-methylbutylcarbamoyl)phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide?
N-[4-(3-methylbutylcarbamoyl)phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide has a molecular weight of 334.44 g/mol, XLogP of 3.01, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-methylbutylcarbamoyl)phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide is sourced from PubChem (CID 20954849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).