3-[2-(4-methylphenyl)sulfonylethyl]-N-(pyridin-3-ylmethyl)-1,2,4-oxadiazole-5-carboxamide

C18H18N4O4S — CID 53133770

IUPAC3-[2-(4-methylphenyl)sulfonylethyl]-N-(pyridin-3-ylmethyl)-1,2,4-oxadiazole-5-carboxamide
SMILESCc1ccc(S(=O)(=O)CCc2noc(C(=O)NCc3cccnc3)n2)cc1
InChIInChI=1S/C18H18N4O4S/c1-13-4-6-15(7-5-13)27(24,25)10-8-16-21-18(26-22-16)17(23)20-12-14-3-2-9-19-11-14/h2-7,9,11H,8,10,12H2,1H3,(H,20,23)
InChIKeyUUPSFDHYBLYDNM-UHFFFAOYSA-N
MW386.43 g/mol
LogP1.72
Rot. Bonds7

About 3-[2-(4-methylphenyl)sulfonylethyl]-N-(pyridin-3-ylmethyl)-1,2,4-oxadiazole-5-carboxamide

3-[2-(4-methylphenyl)sulfonylethyl]-N-(pyridin-3-ylmethyl)-1,2,4-oxadiazole-5-carboxamide (PubChem CID 53133770) has the molecular formula C18H18N4O4S and a molecular weight of 386.43 g/mol. Its IUPAC name is 3-[2-(4-methylphenyl)sulfonylethyl]-N-(pyridin-3-ylmethyl)-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound Name3-[2-(4-methylphenyl)sulfonylethyl]-N-(pyridin-3-ylmethyl)-1,2,4-oxadiazole-5-carboxamide
PubChem CID53133770
Molecular FormulaC18H18N4O4S
Molecular Weight386.43 g/mol
Exact Mass386.10
IUPAC Name3-[2-(4-methylphenyl)sulfonylethyl]-N-(pyridin-3-ylmethyl)-1,2,4-oxadiazole-5-carboxamide
SMILESCc1ccc(S(=O)(=O)CCc2noc(C(=O)NCc3cccnc3)n2)cc1
InChIInChI=1S/C18H18N4O4S/c1-13-4-6-15(7-5-13)27(24,25)10-8-16-21-18(26-22-16)17(23)20-12-14-3-2-9-19-11-14/h2-7,9,11H,8,10,12H2,1H3,(H,20,23)
InChIKeyUUPSFDHYBLYDNM-UHFFFAOYSA-N
XLogP1.72
TPSA115.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(4-fluorophenyl)methyl]-3-[2-(4-methylphenyl)sulfonylethyl]-1,2,4-oxadiazole-5-carboxamide
CID 53133793
N-benzyl-3-[2-(4-methoxyphenyl)sulfonylethyl]-1,2,4-oxadiazole-5-carboxamide
CID 53133962
3-[2-(benzenesulfonyl)ethyl]-N-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide
CID 53133731
3-[2-(4-chlorophenyl)sulfonylethyl]-N-[(4-fluorophenyl)methyl]-1,2,4-oxadiazole-5-carboxamide
CID 53133847
4-[(4-methylphenyl)sulfonylmethyl]-N-(pyridin-3-ylmethyl)benzamide
CID 87000480
3-[2-(4-methylphenyl)sulfonylethyl]-N-(3-propan-2-yloxypropyl)-1,2,4-oxadiazole-5-carboxamide
CID 53133800
3-(4-methylphenyl)sulfonyl-N-(2-pyridin-3-ylethyl)propanamide
CID 86930314
3-[2-(4-methylphenyl)sulfonylethyl]-N-[2-(4-methylpiperidin-1-yl)ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 53133811
3-[(4-nitropyrazol-1-yl)methyl]-N-(pyridin-3-ylmethyl)-1,2,4-oxadiazole-5-carboxamide
CID 5297003
3-[2-(4-methylphenyl)sulfonylethyl]-N-[3-(4-methylpiperidin-1-yl)propyl]-1,2,4-oxadiazole-5-carboxamide
CID 53133808
3-[(4-chloro-5-methyl-3-nitropyrazol-1-yl)methyl]-N-(pyridin-3-ylmethyl)-1,2,4-oxadiazole-5-carboxamide
CID 17083090
3-(benzenesulfonylmethyl)-N-(pyridin-4-ylmethyl)-1,2,4-oxadiazole-5-carboxamide
CID 5299617

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-methylphenyl)sulfonylethyl]-N-(pyridin-3-ylmethyl)-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of 3-[2-(4-methylphenyl)sulfonylethyl]-N-(pyridin-3-ylmethyl)-1,2,4-oxadiazole-5-carboxamide (CID 53133770) is 3-[2-(4-methylphenyl)sulfonylethyl]-N-(pyridin-3-ylmethyl)-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for 3-[2-(4-methylphenyl)sulfonylethyl]-N-(pyridin-3-ylmethyl)-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for 3-[2-(4-methylphenyl)sulfonylethyl]-N-(pyridin-3-ylmethyl)-1,2,4-oxadiazole-5-carboxamide is Cc1ccc(S(=O)(=O)CCc2noc(C(=O)NCc3cccnc3)n2)cc1.
What is the InChIKey of 3-[2-(4-methylphenyl)sulfonylethyl]-N-(pyridin-3-ylmethyl)-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is UUPSFDHYBLYDNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O4S/c1-13-4-6-15(7-5-13)27(24,25)10-8-16-21-18(26-22-16)17(23)20-12-14-3-2-9-19-11-14/h2-7,9,11H,8,10,12H2,1H3,(H,20,23).
What are the key properties of 3-[2-(4-methylphenyl)sulfonylethyl]-N-(pyridin-3-ylmethyl)-1,2,4-oxadiazole-5-carboxamide?
3-[2-(4-methylphenyl)sulfonylethyl]-N-(pyridin-3-ylmethyl)-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 386.43 g/mol, XLogP of 1.72, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-methylphenyl)sulfonylethyl]-N-(pyridin-3-ylmethyl)-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 53133770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).