N-[(4-methylphenyl)methyl]-5-(4-morpholin-4-ylsulfonylphenyl)-1,3,4-oxadiazole-2-carboxamide

C21H22N4O5S — CID 50837208

IUPACN-[(4-methylphenyl)methyl]-5-(4-morpholin-4-ylsulfonylphenyl)-1,3,4-oxadiazole-2-carboxamide
SMILESCc1ccc(CNC(=O)c2nnc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)o2)cc1
InChIInChI=1S/C21H22N4O5S/c1-15-2-4-16(5-3-15)14-22-19(26)21-24-23-20(30-21)17-6-8-18(9-7-17)31(27,28)25-10-12-29-13-11-25/h2-9H,10-14H2,1H3,(H,22,26)
InChIKeyQNTQZHQGCBUGHC-UHFFFAOYSA-N
MW442.50 g/mol
LogP2.00
Rot. Bonds6

About N-[(4-methylphenyl)methyl]-5-(4-morpholin-4-ylsulfonylphenyl)-1,3,4-oxadiazole-2-carboxamide

N-[(4-methylphenyl)methyl]-5-(4-morpholin-4-ylsulfonylphenyl)-1,3,4-oxadiazole-2-carboxamide (PubChem CID 50837208) has the molecular formula C21H22N4O5S and a molecular weight of 442.50 g/mol. Its IUPAC name is N-[(4-methylphenyl)methyl]-5-(4-morpholin-4-ylsulfonylphenyl)-1,3,4-oxadiazole-2-carboxamide.

Molecular Properties

Compound NameN-[(4-methylphenyl)methyl]-5-(4-morpholin-4-ylsulfonylphenyl)-1,3,4-oxadiazole-2-carboxamide
PubChem CID50837208
Molecular FormulaC21H22N4O5S
Molecular Weight442.50 g/mol
Exact Mass442.13
IUPAC NameN-[(4-methylphenyl)methyl]-5-(4-morpholin-4-ylsulfonylphenyl)-1,3,4-oxadiazole-2-carboxamide
SMILESCc1ccc(CNC(=O)c2nnc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)o2)cc1
InChIInChI=1S/C21H22N4O5S/c1-15-2-4-16(5-3-15)14-22-19(26)21-24-23-20(30-21)17-6-8-18(9-7-17)31(27,28)25-10-12-29-13-11-25/h2-9H,10-14H2,1H3,(H,22,26)
InChIKeyQNTQZHQGCBUGHC-UHFFFAOYSA-N
XLogP2.00
TPSA114.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.50
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[4-(dimethylamino)phenyl]methyl]-5-(4-morpholin-4-ylsulfonylphenyl)-1,3,4-oxadiazole-2-carboxamide
CID 50837254
5-(4-morpholin-4-ylsulfonylphenyl)-N-[(4-propan-2-yloxyphenyl)methyl]-1,3,4-oxadiazole-2-carboxamide
CID 50837275
5-(4-piperidin-1-ylsulfonylphenyl)-N-(pyridin-3-ylmethyl)-1,3,4-oxadiazole-2-carboxamide
CID 50837184
N-[(3-methoxyphenyl)methyl]-5-(4-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazole-2-carboxamide
CID 50837187
[5-(4-morpholin-4-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]-pyrrolidin-1-ylmethanone
CID 50837253
N-[(4-methoxyphenyl)methyl]-4-morpholin-4-ylsulfonylbenzamide
CID 2429764
N-[2-(4-chlorophenyl)ethyl]-5-(4-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazole-2-carboxamide
CID 50837228
N-[[(2R)-oxolan-2-yl]methyl]-5-(4-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazole-2-carboxamide
CID 92898470
4,10-bis-(4-methylphenyl)sulfonyl-1,7-dioxa-4,10-diazacyclododecane
CID 1101145
N-(3-methylbutyl)-5-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-1,3,4-oxadiazole-2-carboxamide
CID 53131877
5-methyl-1-(3-methylphenyl)-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]triazole-4-carboxamide
CID 55856668
3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]propanamide
CID 27862054

Frequently Asked Questions

What is the IUPAC name of N-[(4-methylphenyl)methyl]-5-(4-morpholin-4-ylsulfonylphenyl)-1,3,4-oxadiazole-2-carboxamide?
The IUPAC name of N-[(4-methylphenyl)methyl]-5-(4-morpholin-4-ylsulfonylphenyl)-1,3,4-oxadiazole-2-carboxamide (CID 50837208) is N-[(4-methylphenyl)methyl]-5-(4-morpholin-4-ylsulfonylphenyl)-1,3,4-oxadiazole-2-carboxamide.
What is the SMILES notation for N-[(4-methylphenyl)methyl]-5-(4-morpholin-4-ylsulfonylphenyl)-1,3,4-oxadiazole-2-carboxamide?
The canonical SMILES for N-[(4-methylphenyl)methyl]-5-(4-morpholin-4-ylsulfonylphenyl)-1,3,4-oxadiazole-2-carboxamide is Cc1ccc(CNC(=O)c2nnc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)o2)cc1.
What is the InChIKey of N-[(4-methylphenyl)methyl]-5-(4-morpholin-4-ylsulfonylphenyl)-1,3,4-oxadiazole-2-carboxamide?
The InChIKey is QNTQZHQGCBUGHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O5S/c1-15-2-4-16(5-3-15)14-22-19(26)21-24-23-20(30-21)17-6-8-18(9-7-17)31(27,28)25-10-12-29-13-11-25/h2-9H,10-14H2,1H3,(H,22,26).
What are the key properties of N-[(4-methylphenyl)methyl]-5-(4-morpholin-4-ylsulfonylphenyl)-1,3,4-oxadiazole-2-carboxamide?
N-[(4-methylphenyl)methyl]-5-(4-morpholin-4-ylsulfonylphenyl)-1,3,4-oxadiazole-2-carboxamide has a molecular weight of 442.50 g/mol, XLogP of 2.00, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylphenyl)methyl]-5-(4-morpholin-4-ylsulfonylphenyl)-1,3,4-oxadiazole-2-carboxamide is sourced from PubChem (CID 50837208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).