3-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-N-[2-(4-sulfamoylphenyl)ethyl]-1,2,4-oxadiazole-5-carboxamide

C21H19N5O4S2 — CID 50833980

IUPAC3-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-N-[2-(4-sulfamoylphenyl)ethyl]-1,2,4-oxadiazole-5-carboxamide
SMILESCc1nc(-c2cccc(-c3noc(C(=O)NCCc4ccc(S(N)(=O)=O)cc4)n3)c2)cs1
InChIInChI=1S/C21H19N5O4S2/c1-13-24-18(12-31-13)15-3-2-4-16(11-15)19-25-21(30-26-19)20(27)23-10-9-14-5-7-17(8-6-14)32(22,28)29/h2-8,11-12H,9-10H2,1H3,(H,23,27)(H2,22,28,29)
InChIKeyVMPQRZLRHLJBCN-UHFFFAOYSA-N
MW469.55 g/mol
LogP2.79
Rot. Bonds7

About 3-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-N-[2-(4-sulfamoylphenyl)ethyl]-1,2,4-oxadiazole-5-carboxamide

3-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-N-[2-(4-sulfamoylphenyl)ethyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 50833980) has the molecular formula C21H19N5O4S2 and a molecular weight of 469.55 g/mol. Its IUPAC name is 3-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-N-[2-(4-sulfamoylphenyl)ethyl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound Name3-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-N-[2-(4-sulfamoylphenyl)ethyl]-1,2,4-oxadiazole-5-carboxamide
PubChem CID50833980
Molecular FormulaC21H19N5O4S2
Molecular Weight469.55 g/mol
Exact Mass469.09
IUPAC Name3-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-N-[2-(4-sulfamoylphenyl)ethyl]-1,2,4-oxadiazole-5-carboxamide
SMILESCc1nc(-c2cccc(-c3noc(C(=O)NCCc4ccc(S(N)(=O)=O)cc4)n3)c2)cs1
InChIInChI=1S/C21H19N5O4S2/c1-13-24-18(12-31-13)15-3-2-4-16(11-15)19-25-21(30-26-19)20(27)23-10-9-14-5-7-17(8-6-14)32(22,28)29/h2-8,11-12H,9-10H2,1H3,(H,23,27)(H2,22,28,29)
InChIKeyVMPQRZLRHLJBCN-UHFFFAOYSA-N
XLogP2.79
TPSA141.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.55
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[(3-bromophenyl)methyl]-3-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-1,2,4-oxadiazole-5-carboxamide
CID 50834126
5-methyl-N-[2-(4-sulfamoylphenyl)ethyl]thiophene-3-carboxamide
CID 1247099
N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]benzamide;hydrochloride
CID 52984164
ethyl N-[3-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethylcarbamoyl]phenyl]carbamate
CID 24552952
(2R)-2-[3-(2-methyl-1,3-thiazol-4-yl)anilino]-N-(4-sulfamoylphenyl)propanamide
CID 25385544
4-methyl-N-[2-(4-sulfamoylphenyl)ethyl]-1,3-thiazole-2-carboxamide
CID 110696130
4-ethyl-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]benzamide
CID 16568166
[3-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-1,2,4-oxadiazol-5-yl]-morpholin-4-ylmethanone
CID 50834010
4-methoxy-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]benzamide
CID 55434098
N-(3-aminobutyl)-3-(2-methyl-1,3-thiazol-4-yl)benzamide
CID 119498471
N-[2-(4-methoxyphenyl)ethyl]-3-pyridin-3-yl-1,2,4-oxadiazole-5-carboxamide
CID 42581201
N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]-3-(oxolan-2-ylmethylsulfamoyl)benzamide
CID 24643731

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-N-[2-(4-sulfamoylphenyl)ethyl]-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of 3-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-N-[2-(4-sulfamoylphenyl)ethyl]-1,2,4-oxadiazole-5-carboxamide (CID 50833980) is 3-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-N-[2-(4-sulfamoylphenyl)ethyl]-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for 3-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-N-[2-(4-sulfamoylphenyl)ethyl]-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for 3-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-N-[2-(4-sulfamoylphenyl)ethyl]-1,2,4-oxadiazole-5-carboxamide is Cc1nc(-c2cccc(-c3noc(C(=O)NCCc4ccc(S(N)(=O)=O)cc4)n3)c2)cs1.
What is the InChIKey of 3-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-N-[2-(4-sulfamoylphenyl)ethyl]-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is VMPQRZLRHLJBCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O4S2/c1-13-24-18(12-31-13)15-3-2-4-16(11-15)19-25-21(30-26-19)20(27)23-10-9-14-5-7-17(8-6-14)32(22,28)29/h2-8,11-12H,9-10H2,1H3,(H,23,27)(H2,22,28,29).
What are the key properties of 3-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-N-[2-(4-sulfamoylphenyl)ethyl]-1,2,4-oxadiazole-5-carboxamide?
3-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-N-[2-(4-sulfamoylphenyl)ethyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 469.55 g/mol, XLogP of 2.79, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-N-[2-(4-sulfamoylphenyl)ethyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 50833980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).