N-[3-(oxan-4-ylsulfinylmethyl)phenyl]-5-pyridin-3-yl-1,2-oxazole-3-carboxamide

C21H21N3O4S — CID 86956720

IUPACN-[3-(oxan-4-ylsulfinylmethyl)phenyl]-5-pyridin-3-yl-1,2-oxazole-3-carboxamide
SMILESO=C(Nc1cccc(CS(=O)C2CCOCC2)c1)c1cc(-c2cccnc2)on1
InChIInChI=1S/C21H21N3O4S/c25-21(19-12-20(28-24-19)16-4-2-8-22-13-16)23-17-5-1-3-15(11-17)14-29(26)18-6-9-27-10-7-18/h1-5,8,11-13,18H,6-7,9-10,14H2,(H,23,25)
InChIKeyPPOFSUOWVNUPHH-UHFFFAOYSA-N
MW411.48 g/mol
LogP3.42
Rot. Bonds6

About N-[3-(oxan-4-ylsulfinylmethyl)phenyl]-5-pyridin-3-yl-1,2-oxazole-3-carboxamide

N-[3-(oxan-4-ylsulfinylmethyl)phenyl]-5-pyridin-3-yl-1,2-oxazole-3-carboxamide (PubChem CID 86956720) has the molecular formula C21H21N3O4S and a molecular weight of 411.48 g/mol. Its IUPAC name is N-[3-(oxan-4-ylsulfinylmethyl)phenyl]-5-pyridin-3-yl-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[3-(oxan-4-ylsulfinylmethyl)phenyl]-5-pyridin-3-yl-1,2-oxazole-3-carboxamide
PubChem CID86956720
Molecular FormulaC21H21N3O4S
Molecular Weight411.48 g/mol
Exact Mass411.13
IUPAC NameN-[3-(oxan-4-ylsulfinylmethyl)phenyl]-5-pyridin-3-yl-1,2-oxazole-3-carboxamide
SMILESO=C(Nc1cccc(CS(=O)C2CCOCC2)c1)c1cc(-c2cccnc2)on1
InChIInChI=1S/C21H21N3O4S/c25-21(19-12-20(28-24-19)16-4-2-8-22-13-16)23-17-5-1-3-15(11-17)14-29(26)18-6-9-27-10-7-18/h1-5,8,11-13,18H,6-7,9-10,14H2,(H,23,25)
InChIKeyPPOFSUOWVNUPHH-UHFFFAOYSA-N
XLogP3.42
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[oxan-4-yl(thiophen-2-yl)methyl]-5-pyridin-3-yl-1,2-oxazole-3-carboxamide
CID 134161833
1-benzyl-N-[3-(oxan-4-ylsulfinylmethyl)phenyl]triazole-4-carboxamide
CID 86956725
N-(4-anilinophenyl)-5-pyridin-3-yl-1,2-oxazole-3-carboxamide
CID 47048043
N-[[3-[(4-fluorobenzoyl)amino]phenyl]methyl]-5-pyridin-3-yl-1,2-oxazole-3-carboxamide
CID 55893140
5-(2-fluorophenyl)-N-[3-(oxan-4-ylsulfinylmethyl)phenyl]furan-2-carboxamide
CID 86956906
N-(3-piperidin-1-ylphenyl)-5-pyridin-3-yl-1,2-oxazole-3-carboxamide
CID 86832440
4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-N-[3-(oxan-4-ylsulfinylmethyl)phenyl]benzamide
CID 146148796
ethyl 3-[(5-pyridin-3-yl-1,2-oxazole-3-carbonyl)amino]benzoate
CID 53051791
3-bromo-5-fluoro-N-[3-(oxan-4-ylsulfinylmethyl)phenyl]benzamide
CID 86956894
3-(5-chlorothiophen-2-yl)-N-[3-(oxan-4-ylsulfinylmethyl)phenyl]propanamide
CID 86956783
N-(3-ethylphenyl)-5-phenyl-1,2-oxazole-3-carboxamide
CID 27285951
2-naphthalen-2-yl-N-[3-(oxan-4-ylsulfinylmethyl)phenyl]acetamide
CID 86956969

Frequently Asked Questions

What is the IUPAC name of N-[3-(oxan-4-ylsulfinylmethyl)phenyl]-5-pyridin-3-yl-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[3-(oxan-4-ylsulfinylmethyl)phenyl]-5-pyridin-3-yl-1,2-oxazole-3-carboxamide (CID 86956720) is N-[3-(oxan-4-ylsulfinylmethyl)phenyl]-5-pyridin-3-yl-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[3-(oxan-4-ylsulfinylmethyl)phenyl]-5-pyridin-3-yl-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[3-(oxan-4-ylsulfinylmethyl)phenyl]-5-pyridin-3-yl-1,2-oxazole-3-carboxamide is O=C(Nc1cccc(CS(=O)C2CCOCC2)c1)c1cc(-c2cccnc2)on1.
What is the InChIKey of N-[3-(oxan-4-ylsulfinylmethyl)phenyl]-5-pyridin-3-yl-1,2-oxazole-3-carboxamide?
The InChIKey is PPOFSUOWVNUPHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4S/c25-21(19-12-20(28-24-19)16-4-2-8-22-13-16)23-17-5-1-3-15(11-17)14-29(26)18-6-9-27-10-7-18/h1-5,8,11-13,18H,6-7,9-10,14H2,(H,23,25).
What are the key properties of N-[3-(oxan-4-ylsulfinylmethyl)phenyl]-5-pyridin-3-yl-1,2-oxazole-3-carboxamide?
N-[3-(oxan-4-ylsulfinylmethyl)phenyl]-5-pyridin-3-yl-1,2-oxazole-3-carboxamide has a molecular weight of 411.48 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(oxan-4-ylsulfinylmethyl)phenyl]-5-pyridin-3-yl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 86956720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).