5-[3-chloro-4-methyl-5-(1-piperidin-4-ylethylamino)phenyl]-3H-1,3,4-oxadiazol-2-one;dihydrochloride

C16H23Cl3N4O2 — CID 166745804

IUPAC5-[3-chloro-4-methyl-5-(1-piperidin-4-ylethylamino)phenyl]-3H-1,3,4-oxadiazol-2-one;dihydrochloride
SMILESCc1c(Cl)cc(-c2n[nH]c(=O)o2)cc1NC(C)C1CCNCC1.Cl.Cl
InChIInChI=1S/C16H21ClN4O2.2ClH/c1-9-13(17)7-12(15-20-21-16(22)23-15)8-14(9)19-10(2)11-3-5-18-6-4-11;;/h7-8,10-11,18-19H,3-6H2,1-2H3,(H,21,22);2*1H
InChIKeyHPGBNHXMZYDCBS-UHFFFAOYSA-N
MW409.75 g/mol
LogP3.64
Rot. Bonds4

About 5-[3-chloro-4-methyl-5-(1-piperidin-4-ylethylamino)phenyl]-3H-1,3,4-oxadiazol-2-one;dihydrochloride

5-[3-chloro-4-methyl-5-(1-piperidin-4-ylethylamino)phenyl]-3H-1,3,4-oxadiazol-2-one;dihydrochloride (PubChem CID 166745804) has the molecular formula C16H23Cl3N4O2 and a molecular weight of 409.75 g/mol. Its IUPAC name is 5-[3-chloro-4-methyl-5-(1-piperidin-4-ylethylamino)phenyl]-3H-1,3,4-oxadiazol-2-one;dihydrochloride.

Molecular Properties

Compound Name5-[3-chloro-4-methyl-5-(1-piperidin-4-ylethylamino)phenyl]-3H-1,3,4-oxadiazol-2-one;dihydrochloride
PubChem CID166745804
Molecular FormulaC16H23Cl3N4O2
Molecular Weight409.75 g/mol
Exact Mass408.09
IUPAC Name5-[3-chloro-4-methyl-5-(1-piperidin-4-ylethylamino)phenyl]-3H-1,3,4-oxadiazol-2-one;dihydrochloride
SMILESCc1c(Cl)cc(-c2n[nH]c(=O)o2)cc1NC(C)C1CCNCC1.Cl.Cl
InChIInChI=1S/C16H21ClN4O2.2ClH/c1-9-13(17)7-12(15-20-21-16(22)23-15)8-14(9)19-10(2)11-3-5-18-6-4-11;;/h7-8,10-11,18-19H,3-6H2,1-2H3,(H,21,22);2*1H
InChIKeyHPGBNHXMZYDCBS-UHFFFAOYSA-N
XLogP3.64
TPSA82.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.75
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

5-[4-chloro-3-(1-piperidin-4-ylethylamino)phenyl]-3H-1,3,4-oxadiazol-2-one;dihydrochloride
CID 166745971
5-[4-chloro-3-[[(1S)-1-piperidin-4-ylethyl]amino]-5-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one;dihydrochloride
CID 156761345
5-[3-chloro-5-[[(1S)-1-piperidin-4-ylethyl]amino]phenyl]-3H-1,3,4-oxadiazol-2-one;dihydrochloride
CID 156761012
5-[4-chloro-3-nitro-5-(1-piperidin-4-ylethylamino)phenyl]-3H-1,3,4-oxadiazol-2-one
CID 166745635
4-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-2-(1-piperidin-4-ylethylamino)benzonitrile;hydrochloride
CID 166746142
5-[3-fluoro-5-(1-piperidin-4-ylethylamino)-4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one
CID 166745486
4-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-2-(1-piperidin-4-ylethylamino)benzonitrile
CID 166745805
5-[3-[[(1S)-1-(4-aminocyclohexyl)ethyl]amino]-5-fluoro-4-methylphenyl]-3H-1,3,4-oxadiazol-2-one
CID 156761135
5-[3-[1-[(3S,4S)-3-ethylpiperidin-4-yl]ethylamino]-5-fluoro-4-methylphenyl]-3H-1,3,4-oxadiazol-2-one;hydrochloride
CID 166745931
5-[4-chloro-2,5-difluoro-3-(1-piperidin-4-ylethylamino)phenyl]-3H-1,3,4-oxadiazol-2-one;hydrochloride
CID 166745787
5-[4-chloro-3-[1-[(3S,4S)-3-methylpiperidin-4-yl]ethylamino]phenyl]-3H-1,3,4-oxadiazol-2-one
CID 166745502
5-[3-[[(1S)-1-(3-aminocyclobutyl)ethyl]amino]-4-chloro-5-fluorophenyl]-3H-1,3,4-oxadiazol-2-one
CID 156761019

Frequently Asked Questions

What is the IUPAC name of 5-[3-chloro-4-methyl-5-(1-piperidin-4-ylethylamino)phenyl]-3H-1,3,4-oxadiazol-2-one;dihydrochloride?
The IUPAC name of 5-[3-chloro-4-methyl-5-(1-piperidin-4-ylethylamino)phenyl]-3H-1,3,4-oxadiazol-2-one;dihydrochloride (CID 166745804) is 5-[3-chloro-4-methyl-5-(1-piperidin-4-ylethylamino)phenyl]-3H-1,3,4-oxadiazol-2-one;dihydrochloride.
What is the SMILES notation for 5-[3-chloro-4-methyl-5-(1-piperidin-4-ylethylamino)phenyl]-3H-1,3,4-oxadiazol-2-one;dihydrochloride?
The canonical SMILES for 5-[3-chloro-4-methyl-5-(1-piperidin-4-ylethylamino)phenyl]-3H-1,3,4-oxadiazol-2-one;dihydrochloride is Cc1c(Cl)cc(-c2n[nH]c(=O)o2)cc1NC(C)C1CCNCC1.Cl.Cl.
What is the InChIKey of 5-[3-chloro-4-methyl-5-(1-piperidin-4-ylethylamino)phenyl]-3H-1,3,4-oxadiazol-2-one;dihydrochloride?
The InChIKey is HPGBNHXMZYDCBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN4O2.2ClH/c1-9-13(17)7-12(15-20-21-16(22)23-15)8-14(9)19-10(2)11-3-5-18-6-4-11;;/h7-8,10-11,18-19H,3-6H2,1-2H3,(H,21,22);2*1H.
What are the key properties of 5-[3-chloro-4-methyl-5-(1-piperidin-4-ylethylamino)phenyl]-3H-1,3,4-oxadiazol-2-one;dihydrochloride?
5-[3-chloro-4-methyl-5-(1-piperidin-4-ylethylamino)phenyl]-3H-1,3,4-oxadiazol-2-one;dihydrochloride has a molecular weight of 409.75 g/mol, XLogP of 3.64, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-chloro-4-methyl-5-(1-piperidin-4-ylethylamino)phenyl]-3H-1,3,4-oxadiazol-2-one;dihydrochloride is sourced from PubChem (CID 166745804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).