5-[1-(2-chloro-4-methylbenzoyl)piperidin-4-yl]-3H-1,3,4-oxadiazol-2-one

C15H16ClN3O3 — CID 122153512

IUPAC5-[1-(2-chloro-4-methylbenzoyl)piperidin-4-yl]-3H-1,3,4-oxadiazol-2-one
SMILESCc1ccc(C(=O)N2CCC(c3n[nH]c(=O)o3)CC2)c(Cl)c1
InChIInChI=1S/C15H16ClN3O3/c1-9-2-3-11(12(16)8-9)14(20)19-6-4-10(5-7-19)13-17-18-15(21)22-13/h2-3,8,10H,4-7H2,1H3,(H,18,21)
InChIKeyBPRUJKOZYHOTHD-UHFFFAOYSA-N
MW321.76 g/mol
LogP2.34
Rot. Bonds2

About 5-[1-(2-chloro-4-methylbenzoyl)piperidin-4-yl]-3H-1,3,4-oxadiazol-2-one

5-[1-(2-chloro-4-methylbenzoyl)piperidin-4-yl]-3H-1,3,4-oxadiazol-2-one (PubChem CID 122153512) has the molecular formula C15H16ClN3O3 and a molecular weight of 321.76 g/mol. Its IUPAC name is 5-[1-(2-chloro-4-methylbenzoyl)piperidin-4-yl]-3H-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name5-[1-(2-chloro-4-methylbenzoyl)piperidin-4-yl]-3H-1,3,4-oxadiazol-2-one
PubChem CID122153512
Molecular FormulaC15H16ClN3O3
Molecular Weight321.76 g/mol
Exact Mass321.09
IUPAC Name5-[1-(2-chloro-4-methylbenzoyl)piperidin-4-yl]-3H-1,3,4-oxadiazol-2-one
SMILESCc1ccc(C(=O)N2CCC(c3n[nH]c(=O)o3)CC2)c(Cl)c1
InChIInChI=1S/C15H16ClN3O3/c1-9-2-3-11(12(16)8-9)14(20)19-6-4-10(5-7-19)13-17-18-15(21)22-13/h2-3,8,10H,4-7H2,1H3,(H,18,21)
InChIKeyBPRUJKOZYHOTHD-UHFFFAOYSA-N
XLogP2.34
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.76
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2-chloro-4-methylphenyl)-(4-methylpiperidin-1-yl)methanone
CID 885823
5-[1-(7-bromonaphthalene-2-carbonyl)piperidin-4-yl]-3H-1,3,4-oxadiazol-2-one
CID 154873486
5-[1-(4-bromo-5-methylthiophene-2-carbonyl)piperidin-4-yl]-3H-1,3,4-oxadiazol-2-one
CID 136548886
5-[1-(4-methyl-2,3-dihydro-1,4-benzoxazine-8-carbonyl)piperidin-4-yl]-3H-1,3,4-oxadiazol-2-one
CID 166262980
1-(2-chloro-4-methylbenzoyl)piperidine-4-carbothioamide
CID 106861309
(2-chloro-4-methylphenyl)-(4-chloro-3-methylpiperidin-1-yl)methanone
CID 106864067
[4-(2-chloroethoxy)piperidin-1-yl]-(2-chloro-4-methylphenyl)methanone
CID 106863992
[4-(2-bromoethoxy)piperidin-1-yl]-(2-chloro-4-methylphenyl)methanone
CID 106863993
(4-amino-3-ethylpiperidin-1-yl)-(2-chloro-4-methylphenyl)methanone
CID 106862298
(2,4-dichlorophenyl)-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]methanone
CID 90539863
5-[1-[1-(pyrrolidine-1-carbonyl)piperidine-4-carbonyl]piperidin-4-yl]-3H-1,3,4-oxadiazol-2-one
CID 154834014
5-[1-[2-(thietan-3-yl)acetyl]piperidin-4-yl]-3H-1,3,4-oxadiazol-2-one
CID 154866683

Frequently Asked Questions

What is the IUPAC name of 5-[1-(2-chloro-4-methylbenzoyl)piperidin-4-yl]-3H-1,3,4-oxadiazol-2-one?
The IUPAC name of 5-[1-(2-chloro-4-methylbenzoyl)piperidin-4-yl]-3H-1,3,4-oxadiazol-2-one (CID 122153512) is 5-[1-(2-chloro-4-methylbenzoyl)piperidin-4-yl]-3H-1,3,4-oxadiazol-2-one.
What is the SMILES notation for 5-[1-(2-chloro-4-methylbenzoyl)piperidin-4-yl]-3H-1,3,4-oxadiazol-2-one?
The canonical SMILES for 5-[1-(2-chloro-4-methylbenzoyl)piperidin-4-yl]-3H-1,3,4-oxadiazol-2-one is Cc1ccc(C(=O)N2CCC(c3n[nH]c(=O)o3)CC2)c(Cl)c1.
What is the InChIKey of 5-[1-(2-chloro-4-methylbenzoyl)piperidin-4-yl]-3H-1,3,4-oxadiazol-2-one?
The InChIKey is BPRUJKOZYHOTHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3O3/c1-9-2-3-11(12(16)8-9)14(20)19-6-4-10(5-7-19)13-17-18-15(21)22-13/h2-3,8,10H,4-7H2,1H3,(H,18,21).
What are the key properties of 5-[1-(2-chloro-4-methylbenzoyl)piperidin-4-yl]-3H-1,3,4-oxadiazol-2-one?
5-[1-(2-chloro-4-methylbenzoyl)piperidin-4-yl]-3H-1,3,4-oxadiazol-2-one has a molecular weight of 321.76 g/mol, XLogP of 2.34, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(2-chloro-4-methylbenzoyl)piperidin-4-yl]-3H-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 122153512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).