2-(2-tert-butyl-1,3-thiazol-4-yl)-1-[4-(methylaminomethyl)piperidin-1-yl]ethanone;dihydrochloride

C16H29Cl2N3OS — CID 119546983

IUPAC2-(2-tert-butyl-1,3-thiazol-4-yl)-1-[4-(methylaminomethyl)piperidin-1-yl]ethanone;dihydrochloride
SMILESCNCC1CCN(C(=O)Cc2csc(C(C)(C)C)n2)CC1.Cl.Cl
InChIInChI=1S/C16H27N3OS.2ClH/c1-16(2,3)15-18-13(11-21-15)9-14(20)19-7-5-12(6-8-19)10-17-4;;/h11-12,17H,5-10H2,1-4H3;2*1H
InChIKeyXXERFIHXEXXPAF-UHFFFAOYSA-N
MW382.40 g/mol
LogP3.28
Rot. Bonds4

About 2-(2-tert-butyl-1,3-thiazol-4-yl)-1-[4-(methylaminomethyl)piperidin-1-yl]ethanone;dihydrochloride

2-(2-tert-butyl-1,3-thiazol-4-yl)-1-[4-(methylaminomethyl)piperidin-1-yl]ethanone;dihydrochloride (PubChem CID 119546983) has the molecular formula C16H29Cl2N3OS and a molecular weight of 382.40 g/mol. Its IUPAC name is 2-(2-tert-butyl-1,3-thiazol-4-yl)-1-[4-(methylaminomethyl)piperidin-1-yl]ethanone;dihydrochloride.

Molecular Properties

Compound Name2-(2-tert-butyl-1,3-thiazol-4-yl)-1-[4-(methylaminomethyl)piperidin-1-yl]ethanone;dihydrochloride
PubChem CID119546983
Molecular FormulaC16H29Cl2N3OS
Molecular Weight382.40 g/mol
Exact Mass381.14
IUPAC Name2-(2-tert-butyl-1,3-thiazol-4-yl)-1-[4-(methylaminomethyl)piperidin-1-yl]ethanone;dihydrochloride
SMILESCNCC1CCN(C(=O)Cc2csc(C(C)(C)C)n2)CC1.Cl.Cl
InChIInChI=1S/C16H27N3OS.2ClH/c1-16(2,3)15-18-13(11-21-15)9-14(20)19-7-5-12(6-8-19)10-17-4;;/h11-12,17H,5-10H2,1-4H3;2*1H
InChIKeyXXERFIHXEXXPAF-UHFFFAOYSA-N
XLogP3.28
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.40
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-benzyl-1,3-thiazol-4-yl)-1-[4-(methylaminomethyl)piperidin-1-yl]ethanone;dihydrochloride
CID 119544059
1-[4-(methylaminomethyl)piperidin-1-yl]-2-[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]ethanone;dihydrochloride
CID 119545183
2-methyl-N-[4-[2-[4-(methylaminomethyl)piperidin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]propanamide;dihydrochloride
CID 119543944
2-(2-tert-butyl-1,3-thiazol-4-yl)-1-[3-(methylamino)piperidin-1-yl]ethanone;dihydrochloride
CID 119493816
2-(2-tert-butyl-1,3-thiazol-4-yl)-1-[(7R)-7-methyl-1,1-dioxo-1,4-thiazepan-4-yl]ethanone
CID 124624069
2-(2-tert-butyl-1,3-thiazol-4-yl)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone;dihydrochloride
CID 119639417
1-(3-aminopiperidin-1-yl)-2-(2-tert-butyl-1,3-thiazol-4-yl)ethanone
CID 119381807
2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-1-[4-(methylaminomethyl)piperidin-1-yl]ethanone;dihydrochloride
CID 119546693
2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-1-[4-(methylaminomethyl)piperidin-1-yl]ethanone
CID 119546694
N-[4-[2-(4-aminopiperidin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]-2,2-dimethylpropanamide;dihydrochloride
CID 119374849
2-methyl-N-[4-[2-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]propanamide
CID 119539615
2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-1-[3-(methylaminomethyl)pyrrolidin-1-yl]ethanone;dihydrochloride
CID 119542144

Frequently Asked Questions

What is the IUPAC name of 2-(2-tert-butyl-1,3-thiazol-4-yl)-1-[4-(methylaminomethyl)piperidin-1-yl]ethanone;dihydrochloride?
The IUPAC name of 2-(2-tert-butyl-1,3-thiazol-4-yl)-1-[4-(methylaminomethyl)piperidin-1-yl]ethanone;dihydrochloride (CID 119546983) is 2-(2-tert-butyl-1,3-thiazol-4-yl)-1-[4-(methylaminomethyl)piperidin-1-yl]ethanone;dihydrochloride.
What is the SMILES notation for 2-(2-tert-butyl-1,3-thiazol-4-yl)-1-[4-(methylaminomethyl)piperidin-1-yl]ethanone;dihydrochloride?
The canonical SMILES for 2-(2-tert-butyl-1,3-thiazol-4-yl)-1-[4-(methylaminomethyl)piperidin-1-yl]ethanone;dihydrochloride is CNCC1CCN(C(=O)Cc2csc(C(C)(C)C)n2)CC1.Cl.Cl.
What is the InChIKey of 2-(2-tert-butyl-1,3-thiazol-4-yl)-1-[4-(methylaminomethyl)piperidin-1-yl]ethanone;dihydrochloride?
The InChIKey is XXERFIHXEXXPAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3OS.2ClH/c1-16(2,3)15-18-13(11-21-15)9-14(20)19-7-5-12(6-8-19)10-17-4;;/h11-12,17H,5-10H2,1-4H3;2*1H.
What are the key properties of 2-(2-tert-butyl-1,3-thiazol-4-yl)-1-[4-(methylaminomethyl)piperidin-1-yl]ethanone;dihydrochloride?
2-(2-tert-butyl-1,3-thiazol-4-yl)-1-[4-(methylaminomethyl)piperidin-1-yl]ethanone;dihydrochloride has a molecular weight of 382.40 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-tert-butyl-1,3-thiazol-4-yl)-1-[4-(methylaminomethyl)piperidin-1-yl]ethanone;dihydrochloride is sourced from PubChem (CID 119546983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).