[3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]-(2-pyridin-3-ylpiperazin-1-yl)methanone;hydrochloride

C21H22ClN5O2 — CID 120730321

IUPAC[3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]-(2-pyridin-3-ylpiperazin-1-yl)methanone;hydrochloride
SMILESCl.O=C(c1cccc(-c2noc(C3CC3)n2)c1)N1CCNCC1c1cccnc1
InChIInChI=1S/C21H21N5O2.ClH/c27-21(26-10-9-23-13-18(26)17-5-2-8-22-12-17)16-4-1-3-15(11-16)19-24-20(28-25-19)14-6-7-14;/h1-5,8,11-12,14,18,23H,6-7,9-10,13H2;1H
InChIKeyATMDPDPNRMMWDE-UHFFFAOYSA-N
MW411.89 g/mol
LogP3.22
Rot. Bonds4

About [3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]-(2-pyridin-3-ylpiperazin-1-yl)methanone;hydrochloride

[3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]-(2-pyridin-3-ylpiperazin-1-yl)methanone;hydrochloride (PubChem CID 120730321) has the molecular formula C21H22ClN5O2 and a molecular weight of 411.89 g/mol. Its IUPAC name is [3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]-(2-pyridin-3-ylpiperazin-1-yl)methanone;hydrochloride.

Molecular Properties

Compound Name[3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]-(2-pyridin-3-ylpiperazin-1-yl)methanone;hydrochloride
PubChem CID120730321
Molecular FormulaC21H22ClN5O2
Molecular Weight411.89 g/mol
Exact Mass411.15
IUPAC Name[3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]-(2-pyridin-3-ylpiperazin-1-yl)methanone;hydrochloride
SMILESCl.O=C(c1cccc(-c2noc(C3CC3)n2)c1)N1CCNCC1c1cccnc1
InChIInChI=1S/C21H21N5O2.ClH/c27-21(26-10-9-23-13-18(26)17-5-2-8-22-12-17)16-4-1-3-15(11-16)19-24-20(28-25-19)14-6-7-14;/h1-5,8,11-12,14,18,23H,6-7,9-10,13H2;1H
InChIKeyATMDPDPNRMMWDE-UHFFFAOYSA-N
XLogP3.22
TPSA84.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.89
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-(2-pyridin-3-ylpiperazin-1-yl)methanone
CID 120732299
N-[3-(2-pyridin-3-ylpiperazine-1-carbonyl)phenyl]acetamide
CID 120731720
(3-propoxyphenyl)-(2-pyridin-3-ylpiperazin-1-yl)methanone;hydrochloride
CID 120731539
(3-fluoro-4-methylphenyl)-(2-pyridin-3-ylpiperazin-1-yl)methanone;hydrochloride
CID 120731159
(4-bromo-3-fluorophenyl)-(2-pyridin-3-ylpiperazin-1-yl)methanone;hydrochloride
CID 120732014
5-cyclopropyl-3-[(2-pyridin-3-ylpiperazin-1-yl)methyl]-1,2,4-oxadiazole;hydrochloride
CID 120755250
[3-(2-pyridin-3-ylpiperazine-1-carbonyl)phenyl]methanesulfonamide
CID 120729515
[(2S)-2-phenylpiperazin-1-yl]-pyridin-3-ylmethanone
CID 94993839
(3-bromo-4-fluorophenyl)-(2-pyridin-3-ylpiperazin-1-yl)methanone
CID 120729585
[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-(2-pyridin-3-ylpiperazin-1-yl)methanone;dihydrochloride
CID 120730303
N-[3-(2-pyridin-3-ylpiperazine-1-carbonyl)phenyl]propanamide
CID 120731082
[3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]-[(2S,4R)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]methanone
CID 97332521

Frequently Asked Questions

What is the IUPAC name of [3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]-(2-pyridin-3-ylpiperazin-1-yl)methanone;hydrochloride?
The IUPAC name of [3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]-(2-pyridin-3-ylpiperazin-1-yl)methanone;hydrochloride (CID 120730321) is [3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]-(2-pyridin-3-ylpiperazin-1-yl)methanone;hydrochloride.
What is the SMILES notation for [3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]-(2-pyridin-3-ylpiperazin-1-yl)methanone;hydrochloride?
The canonical SMILES for [3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]-(2-pyridin-3-ylpiperazin-1-yl)methanone;hydrochloride is Cl.O=C(c1cccc(-c2noc(C3CC3)n2)c1)N1CCNCC1c1cccnc1.
What is the InChIKey of [3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]-(2-pyridin-3-ylpiperazin-1-yl)methanone;hydrochloride?
The InChIKey is ATMDPDPNRMMWDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O2.ClH/c27-21(26-10-9-23-13-18(26)17-5-2-8-22-12-17)16-4-1-3-15(11-16)19-24-20(28-25-19)14-6-7-14;/h1-5,8,11-12,14,18,23H,6-7,9-10,13H2;1H.
What are the key properties of [3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]-(2-pyridin-3-ylpiperazin-1-yl)methanone;hydrochloride?
[3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]-(2-pyridin-3-ylpiperazin-1-yl)methanone;hydrochloride has a molecular weight of 411.89 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]-(2-pyridin-3-ylpiperazin-1-yl)methanone;hydrochloride is sourced from PubChem (CID 120730321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).