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

C20H29Cl2N3OS — CID 119546701

IUPAC[4-(methylaminomethyl)piperidin-1-yl]-[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methanone;dihydrochloride
SMILESCNCC1CCN(C(=O)c2csc(-c3ccc(C(C)C)cc3)n2)CC1.Cl.Cl
InChIInChI=1S/C20H27N3OS.2ClH/c1-14(2)16-4-6-17(7-5-16)19-22-18(13-25-19)20(24)23-10-8-15(9-11-23)12-21-3;;/h4-7,13-15,21H,8-12H2,1-3H3;2*1H
InChIKeyJVFNOGQDKYHRJW-UHFFFAOYSA-N
MW430.45 g/mol
LogP4.85
Rot. Bonds5

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

[4-(methylaminomethyl)piperidin-1-yl]-[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methanone;dihydrochloride (PubChem CID 119546701) has the molecular formula C20H29Cl2N3OS and a molecular weight of 430.45 g/mol. Its IUPAC name is [4-(methylaminomethyl)piperidin-1-yl]-[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methanone;dihydrochloride.

Molecular Properties

Compound Name[4-(methylaminomethyl)piperidin-1-yl]-[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methanone;dihydrochloride
PubChem CID119546701
Molecular FormulaC20H29Cl2N3OS
Molecular Weight430.45 g/mol
Exact Mass429.14
IUPAC Name[4-(methylaminomethyl)piperidin-1-yl]-[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methanone;dihydrochloride
SMILESCNCC1CCN(C(=O)c2csc(-c3ccc(C(C)C)cc3)n2)CC1.Cl.Cl
InChIInChI=1S/C20H27N3OS.2ClH/c1-14(2)16-4-6-17(7-5-16)19-22-18(13-25-19)20(24)23-10-8-15(9-11-23)12-21-3;;/h4-7,13-15,21H,8-12H2,1-3H3;2*1H
InChIKeyJVFNOGQDKYHRJW-UHFFFAOYSA-N
XLogP4.85
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.45
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

[4-(methylaminomethyl)piperidin-1-yl]-(2-phenyl-1,3-thiazol-4-yl)methanone
CID 119546686
(3-aminopyrrolidin-1-yl)-[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methanone
CID 75513720
[2-(methylaminomethyl)pyrrolidin-1-yl]-[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methanone
CID 119651938
ethyl 1-[2-(4-propan-2-ylphenyl)-1,3-thiazole-4-carbonyl]piperidine-4-carboxylate
CID 36710487
[4-(methylaminomethyl)piperidin-1-yl]-[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]methanone;hydrochloride
CID 119546890
(4-methylpiperidin-1-yl)-[1-[2-(4-propan-2-ylphenyl)-1,3-thiazole-4-carbonyl]piperidin-4-yl]methanone
CID 55950587
[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-[3-(methylaminomethyl)piperidin-1-yl]methanone;dihydrochloride
CID 119398069
[4-(methylaminomethyl)piperidin-1-yl]-(2-thiophen-2-yl-1,3-thiazol-4-yl)methanone
CID 119546783
[4-(ethylaminomethyl)piperidin-1-yl]-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methanone
CID 119644862
[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-[3-(methylaminomethyl)piperidin-1-yl]methanone;dihydrochloride
CID 119395928
[4-(ethylaminomethyl)piperidin-1-yl]-[2-(4-propoxyphenyl)-1,3-thiazol-4-yl]methanone;hydrochloride
CID 119646207
1-[2-(4-propan-2-ylphenyl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylic acid
CID 119167775

Frequently Asked Questions

What is the IUPAC name of [4-(methylaminomethyl)piperidin-1-yl]-[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methanone;dihydrochloride?
The IUPAC name of [4-(methylaminomethyl)piperidin-1-yl]-[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methanone;dihydrochloride (CID 119546701) is [4-(methylaminomethyl)piperidin-1-yl]-[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methanone;dihydrochloride.
What is the SMILES notation for [4-(methylaminomethyl)piperidin-1-yl]-[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methanone;dihydrochloride?
The canonical SMILES for [4-(methylaminomethyl)piperidin-1-yl]-[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methanone;dihydrochloride is CNCC1CCN(C(=O)c2csc(-c3ccc(C(C)C)cc3)n2)CC1.Cl.Cl.
What is the InChIKey of [4-(methylaminomethyl)piperidin-1-yl]-[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methanone;dihydrochloride?
The InChIKey is JVFNOGQDKYHRJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3OS.2ClH/c1-14(2)16-4-6-17(7-5-16)19-22-18(13-25-19)20(24)23-10-8-15(9-11-23)12-21-3;;/h4-7,13-15,21H,8-12H2,1-3H3;2*1H.
What are the key properties of [4-(methylaminomethyl)piperidin-1-yl]-[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methanone;dihydrochloride?
[4-(methylaminomethyl)piperidin-1-yl]-[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methanone;dihydrochloride has a molecular weight of 430.45 g/mol, XLogP of 4.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(methylaminomethyl)piperidin-1-yl]-[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methanone;dihydrochloride is sourced from PubChem (CID 119546701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).