N-[5-[(4-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide

C21H22N4O4S — CID 43973184

IUPACN-[5-[(4-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide
SMILESCc1ccc(Cc2nnc(NC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)o2)cc1
InChIInChI=1S/C21H22N4O4S/c1-15-4-6-16(7-5-15)14-19-23-24-21(29-19)22-20(26)17-8-10-18(11-9-17)30(27,28)25-12-2-3-13-25/h4-11H,2-3,12-14H2,1H3,(H,22,24,26)
InChIKeyYUQZUYPDYHTUCY-UHFFFAOYSA-N
MW426.50 g/mol
LogP3.01
Rot. Bonds6

About N-[5-[(4-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide

N-[5-[(4-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 43973184) has the molecular formula C21H22N4O4S and a molecular weight of 426.50 g/mol. Its IUPAC name is N-[5-[(4-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[5-[(4-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide
PubChem CID43973184
Molecular FormulaC21H22N4O4S
Molecular Weight426.50 g/mol
Exact Mass426.14
IUPAC NameN-[5-[(4-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide
SMILESCc1ccc(Cc2nnc(NC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)o2)cc1
InChIInChI=1S/C21H22N4O4S/c1-15-4-6-16(7-5-15)14-19-23-24-21(29-19)22-20(26)17-8-10-18(11-9-17)30(27,28)25-12-2-3-13-25/h4-11H,2-3,12-14H2,1H3,(H,22,24,26)
InChIKeyYUQZUYPDYHTUCY-UHFFFAOYSA-N
XLogP3.01
TPSA105.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[5-[(4-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-4-morpholin-4-ylsulfonylbenzamide
CID 43973183
N-[5-[(4-ethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 43973728
N-[5-[(4-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-4-(3-methylpiperidin-1-yl)sulfonylbenzamide
CID 43973222
N-[5-[(4-methylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-4-piperidin-1-ylsulfonylbenzamide
CID 43973998
N-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-4-piperidin-1-ylsulfonylbenzamide
CID 41179060
N-[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]-4-piperidin-1-ylsulfonylbenzamide
CID 2051233
N-(5-methyl-1,3,4-oxadiazol-2-yl)-4-piperidin-1-ylsulfonylbenzamide
CID 2051270
4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-[5-[(4-ethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide
CID 43973737
4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-[5-[(4-methylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide
CID 43975096
4-(4-methylpiperidin-1-yl)sulfonyl-N-[5-[(4-propan-2-ylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide
CID 43974579
4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[5-[(4-methylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide
CID 43975113
N-[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 43976686

Frequently Asked Questions

What is the IUPAC name of N-[5-[(4-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide?
The IUPAC name of N-[5-[(4-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide (CID 43973184) is N-[5-[(4-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-[5-[(4-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-[5-[(4-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide is Cc1ccc(Cc2nnc(NC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)o2)cc1.
What is the InChIKey of N-[5-[(4-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide?
The InChIKey is YUQZUYPDYHTUCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4S/c1-15-4-6-16(7-5-15)14-19-23-24-21(29-19)22-20(26)17-8-10-18(11-9-17)30(27,28)25-12-2-3-13-25/h4-11H,2-3,12-14H2,1H3,(H,22,24,26).
What are the key properties of N-[5-[(4-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide?
N-[5-[(4-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 426.50 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(4-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 43973184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).