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

C21H22N4O4S — CID 43976686

IUPACN-[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide
SMILESCc1cc(C)cc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)o2)c1
InChIInChI=1S/C21H22N4O4S/c1-14-11-15(2)13-17(12-14)20-23-24-21(29-20)22-19(26)16-5-7-18(8-6-16)30(27,28)25-9-3-4-10-25/h5-8,11-13H,3-4,9-10H2,1-2H3,(H,22,24,26)
InChIKeyDHVMWPREHDWLDJ-UHFFFAOYSA-N
MW426.50 g/mol
LogP3.39
Rot. Bonds5

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

N-[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 43976686) has the molecular formula C21H22N4O4S and a molecular weight of 426.50 g/mol. Its IUPAC name is N-[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide
PubChem CID43976686
Molecular FormulaC21H22N4O4S
Molecular Weight426.50 g/mol
Exact Mass426.14
IUPAC NameN-[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide
SMILESCc1cc(C)cc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)o2)c1
InChIInChI=1S/C21H22N4O4S/c1-14-11-15(2)13-17(12-14)20-23-24-21(29-20)22-19(26)16-5-7-18(8-6-16)30(27,28)25-9-3-4-10-25/h5-8,11-13H,3-4,9-10H2,1-2H3,(H,22,24,26)
InChIKeyDHVMWPREHDWLDJ-UHFFFAOYSA-N
XLogP3.39
TPSA105.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[5-(3,5-dichlorophenyl)-1,3,4-oxadiazol-2-yl]-4-piperidin-1-ylsulfonylbenzamide
CID 43976412
N-[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-4-piperidin-1-ylsulfonylbenzamide
CID 2158980
N-[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-4-piperidin-1-ylsulfonylbenzamide
CID 5079667
N-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide;hydrochloride
CID 18558661
N-(5-methyl-1,3,4-oxadiazol-2-yl)-4-piperidin-1-ylsulfonylbenzamide
CID 2051270
N-[5-(3-propan-2-ylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 41228458
4-piperidin-1-ylsulfonyl-N-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)benzamide
CID 4072968
N-[5-(2-methyl-1,3-thiazol-4-yl)-1,3,4-oxadiazol-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 90602831
N-[5-(1-benzofuran-2-yl)-1,3,4-oxadiazol-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 16826893
N-[5-(2,6-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 3346875
N-[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 2158917
N-[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 43976851

Frequently Asked Questions

What is the IUPAC name of N-[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide?
The IUPAC name of N-[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide (CID 43976686) is N-[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide is Cc1cc(C)cc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)o2)c1.
What is the InChIKey of N-[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide?
The InChIKey is DHVMWPREHDWLDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4S/c1-14-11-15(2)13-17(12-14)20-23-24-21(29-20)22-19(26)16-5-7-18(8-6-16)30(27,28)25-9-3-4-10-25/h5-8,11-13H,3-4,9-10H2,1-2H3,(H,22,24,26).
What are the key properties of N-[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide?
N-[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 426.50 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 43976686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).