(2S)-2-amino-4-methyl-1-[4-[(2-methyl-1,3-thiazol-5-yl)methyl]piperazin-1-yl]pentan-1-one;trihydrochloride

C15H29Cl3N4OS — CID 119903067

IUPAC(2S)-2-amino-4-methyl-1-[4-[(2-methyl-1,3-thiazol-5-yl)methyl]piperazin-1-yl]pentan-1-one;trihydrochloride
SMILESCc1ncc(CN2CCN(C(=O)[C@@H](N)CC(C)C)CC2)s1.Cl.Cl.Cl
InChIInChI=1S/C15H26N4OS.3ClH/c1-11(2)8-14(16)15(20)19-6-4-18(5-7-19)10-13-9-17-12(3)21-13;;;/h9,11,14H,4-8,10,16H2,1-3H3;3*1H/t14-;;;/m0.../s1
InChIKeyGTPAUQRZQTVCSY-ZSOSHZMMSA-N
MW419.85 g/mol
LogP2.73
Rot. Bonds5

About (2S)-2-amino-4-methyl-1-[4-[(2-methyl-1,3-thiazol-5-yl)methyl]piperazin-1-yl]pentan-1-one;trihydrochloride

(2S)-2-amino-4-methyl-1-[4-[(2-methyl-1,3-thiazol-5-yl)methyl]piperazin-1-yl]pentan-1-one;trihydrochloride (PubChem CID 119903067) has the molecular formula C15H29Cl3N4OS and a molecular weight of 419.85 g/mol. Its IUPAC name is (2S)-2-amino-4-methyl-1-[4-[(2-methyl-1,3-thiazol-5-yl)methyl]piperazin-1-yl]pentan-1-one;trihydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-4-methyl-1-[4-[(2-methyl-1,3-thiazol-5-yl)methyl]piperazin-1-yl]pentan-1-one;trihydrochloride
PubChem CID119903067
Molecular FormulaC15H29Cl3N4OS
Molecular Weight419.85 g/mol
Exact Mass418.11
IUPAC Name(2S)-2-amino-4-methyl-1-[4-[(2-methyl-1,3-thiazol-5-yl)methyl]piperazin-1-yl]pentan-1-one;trihydrochloride
SMILESCc1ncc(CN2CCN(C(=O)[C@@H](N)CC(C)C)CC2)s1.Cl.Cl.Cl
InChIInChI=1S/C15H26N4OS.3ClH/c1-11(2)8-14(16)15(20)19-6-4-18(5-7-19)10-13-9-17-12(3)21-13;;;/h9,11,14H,4-8,10,16H2,1-3H3;3*1H/t14-;;;/m0.../s1
InChIKeyGTPAUQRZQTVCSY-ZSOSHZMMSA-N
XLogP2.73
TPSA62.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.85
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Launch Full Analysis

Related Compounds

2-methyl-3-(methylamino)-1-[4-[(2-methyl-1,3-thiazol-5-yl)methyl]piperazin-1-yl]propan-1-one
CID 119903036
1-[4-[(2-amino-1,3-thiazol-5-yl)methyl]piperazin-1-yl]-2-hydroxypropan-1-one
CID 120901218
(3-aminophenyl)-[4-[(2-methyl-1,3-thiazol-5-yl)methyl]piperazin-1-yl]methanone;trihydrochloride
CID 119903039
4-(methylamino)-1-[4-[(2-methyl-1,3-thiazol-5-yl)methyl]piperazin-1-yl]butan-1-one;trihydrochloride
CID 119903007
1-[4-[(2-methyl-1,3-thiazol-5-yl)methyl]piperazin-1-yl]-2-phenylsulfanylethanone
CID 122135601
[(2S,4S)-2-methylpiperidin-4-yl]-[4-[(2-methyl-1,3-thiazol-5-yl)methyl]piperazin-1-yl]methanone
CID 120636383
2-amino-N,4-dimethyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]pentanamide
CID 54872501
(2S)-2-amino-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one;dihydrochloride
CID 119834130
1-[4-[(2-methyl-1,3-thiazol-5-yl)methyl]piperazin-1-yl]-2-pyrrolidin-2-ylethanone;trihydrochloride
CID 119903057
(2S)-2-amino-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one
CID 93368060
2-amino-4-methyl-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]pentan-1-one
CID 24708603
2-amino-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propan-1-one;hydrochloride
CID 119112229

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-methyl-1-[4-[(2-methyl-1,3-thiazol-5-yl)methyl]piperazin-1-yl]pentan-1-one;trihydrochloride?
The IUPAC name of (2S)-2-amino-4-methyl-1-[4-[(2-methyl-1,3-thiazol-5-yl)methyl]piperazin-1-yl]pentan-1-one;trihydrochloride (CID 119903067) is (2S)-2-amino-4-methyl-1-[4-[(2-methyl-1,3-thiazol-5-yl)methyl]piperazin-1-yl]pentan-1-one;trihydrochloride.
What is the SMILES notation for (2S)-2-amino-4-methyl-1-[4-[(2-methyl-1,3-thiazol-5-yl)methyl]piperazin-1-yl]pentan-1-one;trihydrochloride?
The canonical SMILES for (2S)-2-amino-4-methyl-1-[4-[(2-methyl-1,3-thiazol-5-yl)methyl]piperazin-1-yl]pentan-1-one;trihydrochloride is Cc1ncc(CN2CCN(C(=O)[C@@H](N)CC(C)C)CC2)s1.Cl.Cl.Cl.
What is the InChIKey of (2S)-2-amino-4-methyl-1-[4-[(2-methyl-1,3-thiazol-5-yl)methyl]piperazin-1-yl]pentan-1-one;trihydrochloride?
The InChIKey is GTPAUQRZQTVCSY-ZSOSHZMMSA-N. The full InChI is InChI=1S/C15H26N4OS.3ClH/c1-11(2)8-14(16)15(20)19-6-4-18(5-7-19)10-13-9-17-12(3)21-13;;;/h9,11,14H,4-8,10,16H2,1-3H3;3*1H/t14-;;;/m0.../s1.
What are the key properties of (2S)-2-amino-4-methyl-1-[4-[(2-methyl-1,3-thiazol-5-yl)methyl]piperazin-1-yl]pentan-1-one;trihydrochloride?
(2S)-2-amino-4-methyl-1-[4-[(2-methyl-1,3-thiazol-5-yl)methyl]piperazin-1-yl]pentan-1-one;trihydrochloride has a molecular weight of 419.85 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-methyl-1-[4-[(2-methyl-1,3-thiazol-5-yl)methyl]piperazin-1-yl]pentan-1-one;trihydrochloride is sourced from PubChem (CID 119903067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).