N-[4-chloro-2-(2-phenylpropylcarbamoyl)phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide

C22H23ClN2O3S — CID 22553895

IUPACN-[4-chloro-2-(2-phenylpropylcarbamoyl)phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide
SMILESCC1=C(C(=O)Nc2ccc(Cl)cc2C(=O)NCC(C)c2ccccc2)SCCO1
InChIInChI=1S/C22H23ClN2O3S/c1-14(16-6-4-3-5-7-16)13-24-21(26)18-12-17(23)8-9-19(18)25-22(27)20-15(2)28-10-11-29-20/h3-9,12,14H,10-11,13H2,1-2H3,(H,24,26)(H,25,27)
InChIKeyDVSVEUJLHHUBGT-UHFFFAOYSA-N
MW430.96 g/mol
LogP4.81
Rot. Bonds6

About N-[4-chloro-2-(2-phenylpropylcarbamoyl)phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide

N-[4-chloro-2-(2-phenylpropylcarbamoyl)phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide (PubChem CID 22553895) has the molecular formula C22H23ClN2O3S and a molecular weight of 430.96 g/mol. Its IUPAC name is N-[4-chloro-2-(2-phenylpropylcarbamoyl)phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide.

Molecular Properties

Compound NameN-[4-chloro-2-(2-phenylpropylcarbamoyl)phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide
PubChem CID22553895
Molecular FormulaC22H23ClN2O3S
Molecular Weight430.96 g/mol
Exact Mass430.11
IUPAC NameN-[4-chloro-2-(2-phenylpropylcarbamoyl)phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide
SMILESCC1=C(C(=O)Nc2ccc(Cl)cc2C(=O)NCC(C)c2ccccc2)SCCO1
InChIInChI=1S/C22H23ClN2O3S/c1-14(16-6-4-3-5-7-16)13-24-21(26)18-12-17(23)8-9-19(18)25-22(27)20-15(2)28-10-11-29-20/h3-9,12,14H,10-11,13H2,1-2H3,(H,24,26)(H,25,27)
InChIKeyDVSVEUJLHHUBGT-UHFFFAOYSA-N
XLogP4.81
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.96
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-(2-phenylpropylcarbamoyl)phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide?
The IUPAC name of N-[4-chloro-2-(2-phenylpropylcarbamoyl)phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide (CID 22553895) is N-[4-chloro-2-(2-phenylpropylcarbamoyl)phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide.
What is the SMILES notation for N-[4-chloro-2-(2-phenylpropylcarbamoyl)phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide?
The canonical SMILES for N-[4-chloro-2-(2-phenylpropylcarbamoyl)phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide is CC1=C(C(=O)Nc2ccc(Cl)cc2C(=O)NCC(C)c2ccccc2)SCCO1.
What is the InChIKey of N-[4-chloro-2-(2-phenylpropylcarbamoyl)phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide?
The InChIKey is DVSVEUJLHHUBGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN2O3S/c1-14(16-6-4-3-5-7-16)13-24-21(26)18-12-17(23)8-9-19(18)25-22(27)20-15(2)28-10-11-29-20/h3-9,12,14H,10-11,13H2,1-2H3,(H,24,26)(H,25,27).
What are the key properties of N-[4-chloro-2-(2-phenylpropylcarbamoyl)phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide?
N-[4-chloro-2-(2-phenylpropylcarbamoyl)phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide has a molecular weight of 430.96 g/mol, XLogP of 4.81, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-(2-phenylpropylcarbamoyl)phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide is sourced from PubChem (CID 22553895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).