N-[(3-chlorophenyl)methyl]-5-phenyl-N-pyridin-2-yl-2,3-dihydro-1,4-oxathiine-6-carboxamide

C23H19ClN2O2S — CID 29140230

IUPACN-[(3-chlorophenyl)methyl]-5-phenyl-N-pyridin-2-yl-2,3-dihydro-1,4-oxathiine-6-carboxamide
SMILESO=C(C1=C(c2ccccc2)SCCO1)N(Cc1cccc(Cl)c1)c1ccccn1
InChIInChI=1S/C23H19ClN2O2S/c24-19-10-6-7-17(15-19)16-26(20-11-4-5-12-25-20)23(27)21-22(29-14-13-28-21)18-8-2-1-3-9-18/h1-12,15H,13-14,16H2
InChIKeyGFLZUXLWLMIGIJ-UHFFFAOYSA-N
MW422.94 g/mol
LogP5.40
Rot. Bonds5

About N-[(3-chlorophenyl)methyl]-5-phenyl-N-pyridin-2-yl-2,3-dihydro-1,4-oxathiine-6-carboxamide

N-[(3-chlorophenyl)methyl]-5-phenyl-N-pyridin-2-yl-2,3-dihydro-1,4-oxathiine-6-carboxamide (PubChem CID 29140230) has the molecular formula C23H19ClN2O2S and a molecular weight of 422.94 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-5-phenyl-N-pyridin-2-yl-2,3-dihydro-1,4-oxathiine-6-carboxamide.

Molecular Properties

Compound NameN-[(3-chlorophenyl)methyl]-5-phenyl-N-pyridin-2-yl-2,3-dihydro-1,4-oxathiine-6-carboxamide
PubChem CID29140230
Molecular FormulaC23H19ClN2O2S
Molecular Weight422.94 g/mol
Exact Mass422.09
IUPAC NameN-[(3-chlorophenyl)methyl]-5-phenyl-N-pyridin-2-yl-2,3-dihydro-1,4-oxathiine-6-carboxamide
SMILESO=C(C1=C(c2ccccc2)SCCO1)N(Cc1cccc(Cl)c1)c1ccccn1
InChIInChI=1S/C23H19ClN2O2S/c24-19-10-6-7-17(15-19)16-26(20-11-4-5-12-25-20)23(27)21-22(29-14-13-28-21)18-8-2-1-3-9-18/h1-12,15H,13-14,16H2
InChIKeyGFLZUXLWLMIGIJ-UHFFFAOYSA-N
XLogP5.40
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.94
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)methyl]-5-phenyl-N-pyridin-2-yl-2,3-dihydro-1,4-oxathiine-6-carboxamide?
The IUPAC name of N-[(3-chlorophenyl)methyl]-5-phenyl-N-pyridin-2-yl-2,3-dihydro-1,4-oxathiine-6-carboxamide (CID 29140230) is N-[(3-chlorophenyl)methyl]-5-phenyl-N-pyridin-2-yl-2,3-dihydro-1,4-oxathiine-6-carboxamide.
What is the SMILES notation for N-[(3-chlorophenyl)methyl]-5-phenyl-N-pyridin-2-yl-2,3-dihydro-1,4-oxathiine-6-carboxamide?
The canonical SMILES for N-[(3-chlorophenyl)methyl]-5-phenyl-N-pyridin-2-yl-2,3-dihydro-1,4-oxathiine-6-carboxamide is O=C(C1=C(c2ccccc2)SCCO1)N(Cc1cccc(Cl)c1)c1ccccn1.
What is the InChIKey of N-[(3-chlorophenyl)methyl]-5-phenyl-N-pyridin-2-yl-2,3-dihydro-1,4-oxathiine-6-carboxamide?
The InChIKey is GFLZUXLWLMIGIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN2O2S/c24-19-10-6-7-17(15-19)16-26(20-11-4-5-12-25-20)23(27)21-22(29-14-13-28-21)18-8-2-1-3-9-18/h1-12,15H,13-14,16H2.
What are the key properties of N-[(3-chlorophenyl)methyl]-5-phenyl-N-pyridin-2-yl-2,3-dihydro-1,4-oxathiine-6-carboxamide?
N-[(3-chlorophenyl)methyl]-5-phenyl-N-pyridin-2-yl-2,3-dihydro-1,4-oxathiine-6-carboxamide has a molecular weight of 422.94 g/mol, XLogP of 5.40, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorophenyl)methyl]-5-phenyl-N-pyridin-2-yl-2,3-dihydro-1,4-oxathiine-6-carboxamide is sourced from PubChem (CID 29140230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).