5-(benzylsulfanylmethyl)-N-(oxolan-3-ylmethyl)-1,2-oxazole-3-carboxamide

C17H20N2O3S — CID 90326219

IUPAC5-(benzylsulfanylmethyl)-N-(oxolan-3-ylmethyl)-1,2-oxazole-3-carboxamide
SMILESO=C(NCC1CCOC1)c1cc(CSCc2ccccc2)on1
InChIInChI=1S/C17H20N2O3S/c20-17(18-9-14-6-7-21-10-14)16-8-15(22-19-16)12-23-11-13-4-2-1-3-5-13/h1-5,8,14H,6-7,9-12H2,(H,18,20)
InChIKeyODUGLOLCBUZUCZ-UHFFFAOYSA-N
MW332.42 g/mol
LogP2.87
Rot. Bonds7

About 5-(benzylsulfanylmethyl)-N-(oxolan-3-ylmethyl)-1,2-oxazole-3-carboxamide

5-(benzylsulfanylmethyl)-N-(oxolan-3-ylmethyl)-1,2-oxazole-3-carboxamide (PubChem CID 90326219) has the molecular formula C17H20N2O3S and a molecular weight of 332.42 g/mol. Its IUPAC name is 5-(benzylsulfanylmethyl)-N-(oxolan-3-ylmethyl)-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound Name5-(benzylsulfanylmethyl)-N-(oxolan-3-ylmethyl)-1,2-oxazole-3-carboxamide
PubChem CID90326219
Molecular FormulaC17H20N2O3S
Molecular Weight332.42 g/mol
Exact Mass332.12
IUPAC Name5-(benzylsulfanylmethyl)-N-(oxolan-3-ylmethyl)-1,2-oxazole-3-carboxamide
SMILESO=C(NCC1CCOC1)c1cc(CSCc2ccccc2)on1
InChIInChI=1S/C17H20N2O3S/c20-17(18-9-14-6-7-21-10-14)16-8-15(22-19-16)12-23-11-13-4-2-1-3-5-13/h1-5,8,14H,6-7,9-12H2,(H,18,20)
InChIKeyODUGLOLCBUZUCZ-UHFFFAOYSA-N
XLogP2.87
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.42
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(oxan-3-ylmethyl)-5-(phenylmethoxymethyl)-1,2-oxazole-3-carboxamide
CID 90326078
N-[2-oxo-2-(oxolan-3-ylmethylamino)ethyl]-5-(phenylmethoxymethyl)-1,2-oxazole-3-carboxamide
CID 118698708
5-(benzylsulfanylmethyl)-1,2-oxazole-3-carbohydrazide
CID 63581894
N-(oxolan-3-ylmethyl)-5-(4-phenoxybutyl)-1,2-oxazole-3-carboxamide
CID 90325844
N-(oxolan-3-ylmethyl)-5-(1-phenylmethoxyethyl)-1,2-oxazole-3-carboxamide
CID 90326189
5-[(2-methoxyphenyl)methyl]-N-(oxolan-3-ylmethyl)-1,2-oxazole-3-carboxamide
CID 90325779
5-[(3,4-dichlorophenyl)methoxymethyl]-N-(oxolan-3-ylmethyl)-1,2-oxazole-3-carboxamide
CID 118536638
N-[2-(oxolan-3-yl)ethyl]-5-(phenylmethoxymethyl)-1,2-oxazole-3-carboxamide
CID 90326031
5-[3-(4-chlorophenyl)propyl]-N-(oxolan-3-ylmethyl)-1,2-oxazole-3-carboxamide
CID 90325749
5-(benzylsulfanylmethyl)-1,2-oxazole-3-carboxylic acid
CID 61397512
5-[(3,4-difluorophenyl)methoxymethyl]-N-(oxolan-3-ylmethyl)-1,2-oxazole-3-carboxamide
CID 90325875
N-(oxolan-3-ylmethyl)-5-(5,6,7,8-tetrahydronaphthalen-2-ylmethoxymethyl)-1,2-oxazole-3-carboxamide
CID 118536804

Frequently Asked Questions

What is the IUPAC name of 5-(benzylsulfanylmethyl)-N-(oxolan-3-ylmethyl)-1,2-oxazole-3-carboxamide?
The IUPAC name of 5-(benzylsulfanylmethyl)-N-(oxolan-3-ylmethyl)-1,2-oxazole-3-carboxamide (CID 90326219) is 5-(benzylsulfanylmethyl)-N-(oxolan-3-ylmethyl)-1,2-oxazole-3-carboxamide.
What is the SMILES notation for 5-(benzylsulfanylmethyl)-N-(oxolan-3-ylmethyl)-1,2-oxazole-3-carboxamide?
The canonical SMILES for 5-(benzylsulfanylmethyl)-N-(oxolan-3-ylmethyl)-1,2-oxazole-3-carboxamide is O=C(NCC1CCOC1)c1cc(CSCc2ccccc2)on1.
What is the InChIKey of 5-(benzylsulfanylmethyl)-N-(oxolan-3-ylmethyl)-1,2-oxazole-3-carboxamide?
The InChIKey is ODUGLOLCBUZUCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3S/c20-17(18-9-14-6-7-21-10-14)16-8-15(22-19-16)12-23-11-13-4-2-1-3-5-13/h1-5,8,14H,6-7,9-12H2,(H,18,20).
What are the key properties of 5-(benzylsulfanylmethyl)-N-(oxolan-3-ylmethyl)-1,2-oxazole-3-carboxamide?
5-(benzylsulfanylmethyl)-N-(oxolan-3-ylmethyl)-1,2-oxazole-3-carboxamide has a molecular weight of 332.42 g/mol, XLogP of 2.87, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzylsulfanylmethyl)-N-(oxolan-3-ylmethyl)-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 90326219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).