(2S)-2-amino-3,3-dimethyl-1-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]butan-1-one;dihydrochloride

C14H26Cl2N4OS — CID 119851692

IUPAC(2S)-2-amino-3,3-dimethyl-1-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]butan-1-one;dihydrochloride
SMILESCc1csc(N2CCN(C(=O)[C@@H](N)C(C)(C)C)CC2)n1.Cl.Cl
InChIInChI=1S/C14H24N4OS.2ClH/c1-10-9-20-13(16-10)18-7-5-17(6-8-18)12(19)11(15)14(2,3)4;;/h9,11H,5-8,15H2,1-4H3;2*1H/t11-;;/m1../s1
InChIKeyKGMAVJNHVOEELO-NVJADKKVSA-N
MW369.36 g/mol
LogP2.32
Rot. Bonds2

About (2S)-2-amino-3,3-dimethyl-1-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]butan-1-one;dihydrochloride

(2S)-2-amino-3,3-dimethyl-1-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]butan-1-one;dihydrochloride (PubChem CID 119851692) has the molecular formula C14H26Cl2N4OS and a molecular weight of 369.36 g/mol. Its IUPAC name is (2S)-2-amino-3,3-dimethyl-1-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]butan-1-one;dihydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-3,3-dimethyl-1-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]butan-1-one;dihydrochloride
PubChem CID119851692
Molecular FormulaC14H26Cl2N4OS
Molecular Weight369.36 g/mol
Exact Mass368.12
IUPAC Name(2S)-2-amino-3,3-dimethyl-1-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]butan-1-one;dihydrochloride
SMILESCc1csc(N2CCN(C(=O)[C@@H](N)C(C)(C)C)CC2)n1.Cl.Cl
InChIInChI=1S/C14H24N4OS.2ClH/c1-10-9-20-13(16-10)18-7-5-17(6-8-18)12(19)11(15)14(2,3)4;;/h9,11H,5-8,15H2,1-4H3;2*1H/t11-;;/m1../s1
InChIKeyKGMAVJNHVOEELO-NVJADKKVSA-N
XLogP2.32
TPSA62.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.36
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-(4-methyl-1,3-thiazol-2-yl)piperazine-1-carboxylate
CID 110710922
[2-(2-aminoethyl)-1,3-thiazol-4-yl]-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]methanone;dihydrochloride
CID 120642693
7-amino-1-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]heptan-1-one
CID 119851657
2-amino-1-[4-(4-hydroxyphenyl)piperazin-1-yl]-3,3-dimethylbutan-1-one;dihydrochloride
CID 75513891
cyclohexyl-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]methanone
CID 110710911
1-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone
CID 86991316
2-methyl-2-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]propan-1-amine
CID 63339957
2-(2-methoxyethylamino)-1-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]ethanone
CID 119851720
(2S)-2-amino-3,3-dimethyl-1-(4-pyridin-2-ylpiperazin-1-yl)butan-1-one
CID 61148077
2-amino-3,3-dimethyl-1-(4-pyrazin-2-ylpiperazin-1-yl)butan-1-one
CID 76894907
(1-hydroxycyclopentyl)-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone
CID 110907587
(2S)-2-amino-1-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-3,3-dimethylbutan-1-one;dihydrochloride
CID 119848044

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3,3-dimethyl-1-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]butan-1-one;dihydrochloride?
The IUPAC name of (2S)-2-amino-3,3-dimethyl-1-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]butan-1-one;dihydrochloride (CID 119851692) is (2S)-2-amino-3,3-dimethyl-1-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]butan-1-one;dihydrochloride.
What is the SMILES notation for (2S)-2-amino-3,3-dimethyl-1-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]butan-1-one;dihydrochloride?
The canonical SMILES for (2S)-2-amino-3,3-dimethyl-1-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]butan-1-one;dihydrochloride is Cc1csc(N2CCN(C(=O)[C@@H](N)C(C)(C)C)CC2)n1.Cl.Cl.
What is the InChIKey of (2S)-2-amino-3,3-dimethyl-1-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]butan-1-one;dihydrochloride?
The InChIKey is KGMAVJNHVOEELO-NVJADKKVSA-N. The full InChI is InChI=1S/C14H24N4OS.2ClH/c1-10-9-20-13(16-10)18-7-5-17(6-8-18)12(19)11(15)14(2,3)4;;/h9,11H,5-8,15H2,1-4H3;2*1H/t11-;;/m1../s1.
What are the key properties of (2S)-2-amino-3,3-dimethyl-1-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]butan-1-one;dihydrochloride?
(2S)-2-amino-3,3-dimethyl-1-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]butan-1-one;dihydrochloride has a molecular weight of 369.36 g/mol, XLogP of 2.32, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3,3-dimethyl-1-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]butan-1-one;dihydrochloride is sourced from PubChem (CID 119851692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).