[4-(1-aminoethyl)piperidin-1-yl]-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone;hydrochloride

C18H22Cl2FN3O2 — CID 119517807

IUPAC[4-(1-aminoethyl)piperidin-1-yl]-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone;hydrochloride
SMILESCc1onc(-c2c(F)cccc2Cl)c1C(=O)N1CCC(C(C)N)CC1.Cl
InChIInChI=1S/C18H21ClFN3O2.ClH/c1-10(21)12-6-8-23(9-7-12)18(24)15-11(2)25-22-17(15)16-13(19)4-3-5-14(16)20;/h3-5,10,12H,6-9,21H2,1-2H3;1H
InChIKeyRHPFXBGOYSKWFQ-UHFFFAOYSA-N
MW402.30 g/mol
LogP4.06
Rot. Bonds3

About [4-(1-aminoethyl)piperidin-1-yl]-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone;hydrochloride

[4-(1-aminoethyl)piperidin-1-yl]-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone;hydrochloride (PubChem CID 119517807) has the molecular formula C18H22Cl2FN3O2 and a molecular weight of 402.30 g/mol. Its IUPAC name is [4-(1-aminoethyl)piperidin-1-yl]-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone;hydrochloride.

Molecular Properties

Compound Name[4-(1-aminoethyl)piperidin-1-yl]-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone;hydrochloride
PubChem CID119517807
Molecular FormulaC18H22Cl2FN3O2
Molecular Weight402.30 g/mol
Exact Mass401.11
IUPAC Name[4-(1-aminoethyl)piperidin-1-yl]-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone;hydrochloride
SMILESCc1onc(-c2c(F)cccc2Cl)c1C(=O)N1CCC(C(C)N)CC1.Cl
InChIInChI=1S/C18H21ClFN3O2.ClH/c1-10(21)12-6-8-23(9-7-12)18(24)15-11(2)25-22-17(15)16-13(19)4-3-5-14(16)20;/h3-5,10,12H,6-9,21H2,1-2H3;1H
InChIKeyRHPFXBGOYSKWFQ-UHFFFAOYSA-N
XLogP4.06
TPSA72.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.30
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 52726149
(4-aminopiperidin-1-yl)-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone;hydrochloride
CID 119373893
[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone
CID 34342771
[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone
CID 2812652
azepan-1-yl-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone
CID 1070129
[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone
CID 120660254
[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]methanone
CID 26263670
[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]-[2-(5-propan-2-yl-1,2-oxazol-3-yl)pyrrolidin-1-yl]methanone
CID 50809168
[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]-[(2R)-2-(5-propan-2-yl-1,2-oxazol-3-yl)pyrrolidin-1-yl]methanone
CID 93070162
[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119543801
[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 111561124
[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]methanone
CID 27364501

Frequently Asked Questions

What is the IUPAC name of [4-(1-aminoethyl)piperidin-1-yl]-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone;hydrochloride?
The IUPAC name of [4-(1-aminoethyl)piperidin-1-yl]-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone;hydrochloride (CID 119517807) is [4-(1-aminoethyl)piperidin-1-yl]-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone;hydrochloride.
What is the SMILES notation for [4-(1-aminoethyl)piperidin-1-yl]-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone;hydrochloride?
The canonical SMILES for [4-(1-aminoethyl)piperidin-1-yl]-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone;hydrochloride is Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N1CCC(C(C)N)CC1.Cl.
What is the InChIKey of [4-(1-aminoethyl)piperidin-1-yl]-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone;hydrochloride?
The InChIKey is RHPFXBGOYSKWFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClFN3O2.ClH/c1-10(21)12-6-8-23(9-7-12)18(24)15-11(2)25-22-17(15)16-13(19)4-3-5-14(16)20;/h3-5,10,12H,6-9,21H2,1-2H3;1H.
What are the key properties of [4-(1-aminoethyl)piperidin-1-yl]-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone;hydrochloride?
[4-(1-aminoethyl)piperidin-1-yl]-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone;hydrochloride has a molecular weight of 402.30 g/mol, XLogP of 4.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-aminoethyl)piperidin-1-yl]-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone;hydrochloride is sourced from PubChem (CID 119517807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).