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

C14H25Cl2N3OS — CID 119397327

IUPAC[3-(methylaminomethyl)piperidin-1-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone;dihydrochloride
SMILESCNCC1CCCN(C(=O)c2csc(C(C)C)n2)C1.Cl.Cl
InChIInChI=1S/C14H23N3OS.2ClH/c1-10(2)13-16-12(9-19-13)14(18)17-6-4-5-11(8-17)7-15-3;;/h9-11,15H,4-8H2,1-3H3;2*1H
InChIKeyMHSFPKWCNQDRIF-UHFFFAOYSA-N
MW354.35 g/mol
LogP3.18
Rot. Bonds4

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

[3-(methylaminomethyl)piperidin-1-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone;dihydrochloride (PubChem CID 119397327) has the molecular formula C14H25Cl2N3OS and a molecular weight of 354.35 g/mol. Its IUPAC name is [3-(methylaminomethyl)piperidin-1-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone;dihydrochloride.

Molecular Properties

Compound Name[3-(methylaminomethyl)piperidin-1-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone;dihydrochloride
PubChem CID119397327
Molecular FormulaC14H25Cl2N3OS
Molecular Weight354.35 g/mol
Exact Mass353.11
IUPAC Name[3-(methylaminomethyl)piperidin-1-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone;dihydrochloride
SMILESCNCC1CCCN(C(=O)c2csc(C(C)C)n2)C1.Cl.Cl
InChIInChI=1S/C14H23N3OS.2ClH/c1-10(2)13-16-12(9-19-13)14(18)17-6-4-5-11(8-17)7-15-3;;/h9-11,15H,4-8H2,1-3H3;2*1H
InChIKeyMHSFPKWCNQDRIF-UHFFFAOYSA-N
XLogP3.18
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.35
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-[3-(methylaminomethyl)piperidin-1-yl]methanone;dihydrochloride
CID 119398069
[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-[3-(methylaminomethyl)piperidin-1-yl]methanone;dihydrochloride
CID 119395928
(3R)-1-(2-propan-2-yl-1,3-thiazole-4-carbonyl)piperidine-3-carboxylic acid
CID 99638878
ethyl 4-[3-(methylaminomethyl)piperidine-1-carbonyl]-1,3-thiazole-2-carboxylate
CID 116697785
[2-(1-aminoethyl)-1,3-thiazol-4-yl]-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 66389634
[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]-pyridin-4-ylmethanone
CID 61204344
[2-(aminomethyl)-1,3-thiazol-4-yl]-[3-(2-methylpropyl)piperidin-1-yl]methanone;hydrochloride
CID 119807836
[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;dihydrochloride
CID 119540797
1-[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)piperazin-1-yl]ethanone
CID 110694205
[2-(aminomethyl)-1,3-thiazol-4-yl]-[3-(2-methylpropyl)piperidin-1-yl]methanone
CID 119807837

Frequently Asked Questions

What is the IUPAC name of [3-(methylaminomethyl)piperidin-1-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone;dihydrochloride?
The IUPAC name of [3-(methylaminomethyl)piperidin-1-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone;dihydrochloride (CID 119397327) is [3-(methylaminomethyl)piperidin-1-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone;dihydrochloride.
What is the SMILES notation for [3-(methylaminomethyl)piperidin-1-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone;dihydrochloride?
The canonical SMILES for [3-(methylaminomethyl)piperidin-1-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone;dihydrochloride is CNCC1CCCN(C(=O)c2csc(C(C)C)n2)C1.Cl.Cl.
What is the InChIKey of [3-(methylaminomethyl)piperidin-1-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone;dihydrochloride?
The InChIKey is MHSFPKWCNQDRIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3OS.2ClH/c1-10(2)13-16-12(9-19-13)14(18)17-6-4-5-11(8-17)7-15-3;;/h9-11,15H,4-8H2,1-3H3;2*1H.
What are the key properties of [3-(methylaminomethyl)piperidin-1-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone;dihydrochloride?
[3-(methylaminomethyl)piperidin-1-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone;dihydrochloride has a molecular weight of 354.35 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(methylaminomethyl)piperidin-1-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone;dihydrochloride is sourced from PubChem (CID 119397327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).