[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-[3-(methylaminomethyl)piperidin-1-yl]methanone;dihydrochloride

C17H22Cl3N3OS — CID 119398069

IUPAC[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-[3-(methylaminomethyl)piperidin-1-yl]methanone;dihydrochloride
SMILESCNCC1CCCN(C(=O)c2csc(-c3ccc(Cl)cc3)n2)C1.Cl.Cl
InChIInChI=1S/C17H20ClN3OS.2ClH/c1-19-9-12-3-2-8-21(10-12)17(22)15-11-23-16(20-15)13-4-6-14(18)7-5-13;;/h4-7,11-12,19H,2-3,8-10H2,1H3;2*1H
InChIKeyFSFIJIFAAQINSK-UHFFFAOYSA-N
MW422.81 g/mol
LogP4.38
Rot. Bonds4

About [2-(4-chlorophenyl)-1,3-thiazol-4-yl]-[3-(methylaminomethyl)piperidin-1-yl]methanone;dihydrochloride

[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-[3-(methylaminomethyl)piperidin-1-yl]methanone;dihydrochloride (PubChem CID 119398069) has the molecular formula C17H22Cl3N3OS and a molecular weight of 422.81 g/mol. Its IUPAC name is [2-(4-chlorophenyl)-1,3-thiazol-4-yl]-[3-(methylaminomethyl)piperidin-1-yl]methanone;dihydrochloride.

Molecular Properties

Compound Name[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-[3-(methylaminomethyl)piperidin-1-yl]methanone;dihydrochloride
PubChem CID119398069
Molecular FormulaC17H22Cl3N3OS
Molecular Weight422.81 g/mol
Exact Mass421.05
IUPAC Name[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-[3-(methylaminomethyl)piperidin-1-yl]methanone;dihydrochloride
SMILESCNCC1CCCN(C(=O)c2csc(-c3ccc(Cl)cc3)n2)C1.Cl.Cl
InChIInChI=1S/C17H20ClN3OS.2ClH/c1-19-9-12-3-2-8-21(10-12)17(22)15-11-23-16(20-15)13-4-6-14(18)7-5-13;;/h4-7,11-12,19H,2-3,8-10H2,1H3;2*1H
InChIKeyFSFIJIFAAQINSK-UHFFFAOYSA-N
XLogP4.38
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.81
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-[3-(methylaminomethyl)piperidin-1-yl]methanone;dihydrochloride
CID 119395928
[3-(methylaminomethyl)piperidin-1-yl]-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]methanone;hydrochloride
CID 119397277
[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 119394984
[3-(methylaminomethyl)piperidin-1-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone;dihydrochloride
CID 119397327
[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119539864
[4-(methylaminomethyl)piperidin-1-yl]-[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methanone;dihydrochloride
CID 119546701
N-(2-aminoethyl)-1-[2-(4-chlorophenyl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxamide
CID 119481732
[4-(methylaminomethyl)piperidin-1-yl]-(2-phenyl-1,3-thiazol-4-yl)methanone
CID 119546686
[2-(3,4-difluorophenyl)-1,3-thiazol-4-yl]-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 110020263
[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119541192
ethyl 4-[3-(methylaminomethyl)piperidine-1-carbonyl]-1,3-thiazole-2-carboxylate
CID 116697785
[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;dihydrochloride
CID 119540797

Frequently Asked Questions

What is the IUPAC name of [2-(4-chlorophenyl)-1,3-thiazol-4-yl]-[3-(methylaminomethyl)piperidin-1-yl]methanone;dihydrochloride?
The IUPAC name of [2-(4-chlorophenyl)-1,3-thiazol-4-yl]-[3-(methylaminomethyl)piperidin-1-yl]methanone;dihydrochloride (CID 119398069) is [2-(4-chlorophenyl)-1,3-thiazol-4-yl]-[3-(methylaminomethyl)piperidin-1-yl]methanone;dihydrochloride.
What is the SMILES notation for [2-(4-chlorophenyl)-1,3-thiazol-4-yl]-[3-(methylaminomethyl)piperidin-1-yl]methanone;dihydrochloride?
The canonical SMILES for [2-(4-chlorophenyl)-1,3-thiazol-4-yl]-[3-(methylaminomethyl)piperidin-1-yl]methanone;dihydrochloride is CNCC1CCCN(C(=O)c2csc(-c3ccc(Cl)cc3)n2)C1.Cl.Cl.
What is the InChIKey of [2-(4-chlorophenyl)-1,3-thiazol-4-yl]-[3-(methylaminomethyl)piperidin-1-yl]methanone;dihydrochloride?
The InChIKey is FSFIJIFAAQINSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3OS.2ClH/c1-19-9-12-3-2-8-21(10-12)17(22)15-11-23-16(20-15)13-4-6-14(18)7-5-13;;/h4-7,11-12,19H,2-3,8-10H2,1H3;2*1H.
What are the key properties of [2-(4-chlorophenyl)-1,3-thiazol-4-yl]-[3-(methylaminomethyl)piperidin-1-yl]methanone;dihydrochloride?
[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-[3-(methylaminomethyl)piperidin-1-yl]methanone;dihydrochloride has a molecular weight of 422.81 g/mol, XLogP of 4.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chlorophenyl)-1,3-thiazol-4-yl]-[3-(methylaminomethyl)piperidin-1-yl]methanone;dihydrochloride is sourced from PubChem (CID 119398069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).