4-(methylamino)-1-[4-[(2-methyl-1,3-thiazol-5-yl)methyl]piperazin-1-yl]butan-1-one;trihydrochloride

C14H27Cl3N4OS — CID 119903007

IUPAC4-(methylamino)-1-[4-[(2-methyl-1,3-thiazol-5-yl)methyl]piperazin-1-yl]butan-1-one;trihydrochloride
SMILESCNCCCC(=O)N1CCN(Cc2cnc(C)s2)CC1.Cl.Cl.Cl
InChIInChI=1S/C14H24N4OS.3ClH/c1-12-16-10-13(20-12)11-17-6-8-18(9-7-17)14(19)4-3-5-15-2;;;/h10,15H,3-9,11H2,1-2H3;3*1H
InChIKeyFEPNCVQIXWNKLX-UHFFFAOYSA-N
MW405.82 g/mol
LogP2.36
Rot. Bonds6

About 4-(methylamino)-1-[4-[(2-methyl-1,3-thiazol-5-yl)methyl]piperazin-1-yl]butan-1-one;trihydrochloride

4-(methylamino)-1-[4-[(2-methyl-1,3-thiazol-5-yl)methyl]piperazin-1-yl]butan-1-one;trihydrochloride (PubChem CID 119903007) has the molecular formula C14H27Cl3N4OS and a molecular weight of 405.82 g/mol. Its IUPAC name is 4-(methylamino)-1-[4-[(2-methyl-1,3-thiazol-5-yl)methyl]piperazin-1-yl]butan-1-one;trihydrochloride.

Molecular Properties

Compound Name4-(methylamino)-1-[4-[(2-methyl-1,3-thiazol-5-yl)methyl]piperazin-1-yl]butan-1-one;trihydrochloride
PubChem CID119903007
Molecular FormulaC14H27Cl3N4OS
Molecular Weight405.82 g/mol
Exact Mass404.10
IUPAC Name4-(methylamino)-1-[4-[(2-methyl-1,3-thiazol-5-yl)methyl]piperazin-1-yl]butan-1-one;trihydrochloride
SMILESCNCCCC(=O)N1CCN(Cc2cnc(C)s2)CC1.Cl.Cl.Cl
InChIInChI=1S/C14H24N4OS.3ClH/c1-12-16-10-13(20-12)11-17-6-8-18(9-7-17)14(19)4-3-5-15-2;;;/h10,15H,3-9,11H2,1-2H3;3*1H
InChIKeyFEPNCVQIXWNKLX-UHFFFAOYSA-N
XLogP2.36
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.82
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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-methyl-1,3-thiazol-5-yl)methyl]piperazin-1-yl]-2-phenylsulfanylethanone
CID 122135601
4-(methylamino)-1-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]butan-1-one;dihydrochloride
CID 119881727
1-[4-[(2-methyl-1,3-thiazol-5-yl)methyl]piperazin-1-yl]-2-pyrrolidin-2-ylethanone;trihydrochloride
CID 119903057
4-(methylamino)-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]butan-1-one
CID 54869917
(2S)-2-amino-4-methyl-1-[4-[(2-methyl-1,3-thiazol-5-yl)methyl]piperazin-1-yl]pentan-1-one;trihydrochloride
CID 119903067
(3-aminophenyl)-[4-[(2-methyl-1,3-thiazol-5-yl)methyl]piperazin-1-yl]methanone;trihydrochloride
CID 119903039
1-[4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]-4-(methylamino)butan-1-one
CID 119882437
4-(methylamino)-1-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]butan-1-one;dihydrochloride
CID 119834225
1-[4-(imidazo[1,2-a]pyridin-2-ylmethyl)piperazin-1-yl]-4-(methylamino)butan-1-one;dihydrochloride
CID 119837381
4-(methylamino)-1-(4-methylpiperazin-1-yl)butan-1-one
CID 60840946
[(2S,4S)-2-methylpiperidin-4-yl]-[4-[(2-methyl-1,3-thiazol-5-yl)methyl]piperazin-1-yl]methanone
CID 120636383

Frequently Asked Questions

What is the IUPAC name of 4-(methylamino)-1-[4-[(2-methyl-1,3-thiazol-5-yl)methyl]piperazin-1-yl]butan-1-one;trihydrochloride?
The IUPAC name of 4-(methylamino)-1-[4-[(2-methyl-1,3-thiazol-5-yl)methyl]piperazin-1-yl]butan-1-one;trihydrochloride (CID 119903007) is 4-(methylamino)-1-[4-[(2-methyl-1,3-thiazol-5-yl)methyl]piperazin-1-yl]butan-1-one;trihydrochloride.
What is the SMILES notation for 4-(methylamino)-1-[4-[(2-methyl-1,3-thiazol-5-yl)methyl]piperazin-1-yl]butan-1-one;trihydrochloride?
The canonical SMILES for 4-(methylamino)-1-[4-[(2-methyl-1,3-thiazol-5-yl)methyl]piperazin-1-yl]butan-1-one;trihydrochloride is CNCCCC(=O)N1CCN(Cc2cnc(C)s2)CC1.Cl.Cl.Cl.
What is the InChIKey of 4-(methylamino)-1-[4-[(2-methyl-1,3-thiazol-5-yl)methyl]piperazin-1-yl]butan-1-one;trihydrochloride?
The InChIKey is FEPNCVQIXWNKLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4OS.3ClH/c1-12-16-10-13(20-12)11-17-6-8-18(9-7-17)14(19)4-3-5-15-2;;;/h10,15H,3-9,11H2,1-2H3;3*1H.
What are the key properties of 4-(methylamino)-1-[4-[(2-methyl-1,3-thiazol-5-yl)methyl]piperazin-1-yl]butan-1-one;trihydrochloride?
4-(methylamino)-1-[4-[(2-methyl-1,3-thiazol-5-yl)methyl]piperazin-1-yl]butan-1-one;trihydrochloride has a molecular weight of 405.82 g/mol, XLogP of 2.36, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methylamino)-1-[4-[(2-methyl-1,3-thiazol-5-yl)methyl]piperazin-1-yl]butan-1-one;trihydrochloride is sourced from PubChem (CID 119903007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).