(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-methyl-5-piperidin-1-ylsulfonylbenzoate

C22H23N3O5S — CID 2638210

IUPAC(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-methyl-5-piperidin-1-ylsulfonylbenzoate
SMILESCc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)OCc1nnc(-c2ccccc2)o1
InChIInChI=1S/C22H23N3O5S/c1-16-10-11-18(31(27,28)25-12-6-3-7-13-25)14-19(16)22(26)29-15-20-23-24-21(30-20)17-8-4-2-5-9-17/h2,4-5,8-11,14H,3,6-7,12-13,15H2,1H3
InChIKeyIPCXFRWIGZAGLC-UHFFFAOYSA-N
MW441.51 g/mol
LogP3.58
Rot. Bonds6

About (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-methyl-5-piperidin-1-ylsulfonylbenzoate

(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-methyl-5-piperidin-1-ylsulfonylbenzoate (PubChem CID 2638210) has the molecular formula C22H23N3O5S and a molecular weight of 441.51 g/mol. Its IUPAC name is (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-methyl-5-piperidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-methyl-5-piperidin-1-ylsulfonylbenzoate
PubChem CID2638210
Molecular FormulaC22H23N3O5S
Molecular Weight441.51 g/mol
Exact Mass441.14
IUPAC Name(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-methyl-5-piperidin-1-ylsulfonylbenzoate
SMILESCc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)OCc1nnc(-c2ccccc2)o1
InChIInChI=1S/C22H23N3O5S/c1-16-10-11-18(31(27,28)25-12-6-3-7-13-25)14-19(16)22(26)29-15-20-23-24-21(30-20)17-8-4-2-5-9-17/h2,4-5,8-11,14H,3,6-7,12-13,15H2,1H3
InChIKeyIPCXFRWIGZAGLC-UHFFFAOYSA-N
XLogP3.58
TPSA102.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(3-oxobenzo[f]chromen-1-yl)methyl 2-methyl-5-piperidin-1-ylsulfonylbenzoate
CID 3503609
(2,4-dichlorophenyl)methyl 2-methyl-5-piperidin-1-ylsulfonylbenzoate
CID 4544563
(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-methyl-5-piperidin-1-ylsulfonylbenzoate
CID 5109449
(2-phenyl-1,3-thiazol-4-yl)methyl 2-methyl-5-morpholin-4-ylsulfonylbenzoate
CID 2386671
(4-nitrophenyl)methyl 2-methyl-5-piperidin-1-ylsulfonylbenzoate
CID 2573982
[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2553654
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2,4,6-trimethylbenzoate
CID 7472802
2-propan-2-yloxyethyl 2-methyl-5-piperidin-1-ylsulfonylbenzoate
CID 55356811
(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl 4-piperidin-1-ylsulfonylbenzoate
CID 2651732
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(2,5-dimethylphenyl)sulfonyloxybenzoate
CID 2640045
(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 4-pyrrolidin-1-ylsulfonylbenzoate
CID 16588856
(5-methyl-1,3,4-oxadiazol-2-yl)methyl 2-methyl-5-methylsulfonylbenzoate
CID 18104119

Frequently Asked Questions

What is the IUPAC name of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-methyl-5-piperidin-1-ylsulfonylbenzoate?
The IUPAC name of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-methyl-5-piperidin-1-ylsulfonylbenzoate (CID 2638210) is (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-methyl-5-piperidin-1-ylsulfonylbenzoate.
What is the SMILES notation for (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-methyl-5-piperidin-1-ylsulfonylbenzoate?
The canonical SMILES for (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-methyl-5-piperidin-1-ylsulfonylbenzoate is Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)OCc1nnc(-c2ccccc2)o1.
What is the InChIKey of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-methyl-5-piperidin-1-ylsulfonylbenzoate?
The InChIKey is IPCXFRWIGZAGLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O5S/c1-16-10-11-18(31(27,28)25-12-6-3-7-13-25)14-19(16)22(26)29-15-20-23-24-21(30-20)17-8-4-2-5-9-17/h2,4-5,8-11,14H,3,6-7,12-13,15H2,1H3.
What are the key properties of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-methyl-5-piperidin-1-ylsulfonylbenzoate?
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-methyl-5-piperidin-1-ylsulfonylbenzoate has a molecular weight of 441.51 g/mol, XLogP of 3.58, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-methyl-5-piperidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 2638210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).