3-amino-4-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-4-oxobutanamide;trihydrochloride

C13H24Cl3N5O2S — CID 119955642

IUPAC3-amino-4-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-4-oxobutanamide;trihydrochloride
SMILESCc1nc(CN2CCN(C(=O)C(N)CC(N)=O)CC2)cs1.Cl.Cl.Cl
InChIInChI=1S/C13H21N5O2S.3ClH/c1-9-16-10(8-21-9)7-17-2-4-18(5-3-17)13(20)11(14)6-12(15)19;;;/h8,11H,2-7,14H2,1H3,(H2,15,19);3*1H
InChIKeySZCASMKKAJWFJT-UHFFFAOYSA-N
MW420.79 g/mol
LogP0.56
Rot. Bonds5

About 3-amino-4-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-4-oxobutanamide;trihydrochloride

3-amino-4-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-4-oxobutanamide;trihydrochloride (PubChem CID 119955642) has the molecular formula C13H24Cl3N5O2S and a molecular weight of 420.79 g/mol. Its IUPAC name is 3-amino-4-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-4-oxobutanamide;trihydrochloride.

Molecular Properties

Compound Name3-amino-4-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-4-oxobutanamide;trihydrochloride
PubChem CID119955642
Molecular FormulaC13H24Cl3N5O2S
Molecular Weight420.79 g/mol
Exact Mass419.07
IUPAC Name3-amino-4-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-4-oxobutanamide;trihydrochloride
SMILESCc1nc(CN2CCN(C(=O)C(N)CC(N)=O)CC2)cs1.Cl.Cl.Cl
InChIInChI=1S/C13H21N5O2S.3ClH/c1-9-16-10(8-21-9)7-17-2-4-18(5-3-17)13(20)11(14)6-12(15)19;;;/h8,11H,2-7,14H2,1H3,(H2,15,19);3*1H
InChIKeySZCASMKKAJWFJT-UHFFFAOYSA-N
XLogP0.56
TPSA105.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.79
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-amino-4-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-4-oxobutanamide;trihydrochloride with MolForge

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Related Compounds

2-amino-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propan-1-one;hydrochloride
CID 119112229
2-amino-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propan-1-one
CID 54872835
(2S)-2-amino-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3-phenylpropan-1-one;trihydrochloride
CID 119399480
2-amino-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3-phenylpropan-1-one
CID 119399469
2-amino-3-methyl-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]pentan-1-one
CID 60963815
2-(aminomethyl)-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]butan-1-one
CID 65227101
2-(methylamino)-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propan-1-one
CID 62636980
2-amino-2-methyl-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propan-1-one
CID 61265442
4-hydroxy-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]pentan-1-one
CID 79205083
2-amino-2-methyl-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]butan-1-one
CID 79805846
2-(1-hydroxycyclohexyl)-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]ethanone
CID 111331762
2-(dimethylamino)-2-(4-methylphenyl)-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]ethanone
CID 72859084

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-4-oxobutanamide;trihydrochloride?
The IUPAC name of 3-amino-4-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-4-oxobutanamide;trihydrochloride (CID 119955642) is 3-amino-4-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-4-oxobutanamide;trihydrochloride.
What is the SMILES notation for 3-amino-4-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-4-oxobutanamide;trihydrochloride?
The canonical SMILES for 3-amino-4-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-4-oxobutanamide;trihydrochloride is Cc1nc(CN2CCN(C(=O)C(N)CC(N)=O)CC2)cs1.Cl.Cl.Cl.
What is the InChIKey of 3-amino-4-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-4-oxobutanamide;trihydrochloride?
The InChIKey is SZCASMKKAJWFJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O2S.3ClH/c1-9-16-10(8-21-9)7-17-2-4-18(5-3-17)13(20)11(14)6-12(15)19;;;/h8,11H,2-7,14H2,1H3,(H2,15,19);3*1H.
What are the key properties of 3-amino-4-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-4-oxobutanamide;trihydrochloride?
3-amino-4-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-4-oxobutanamide;trihydrochloride has a molecular weight of 420.79 g/mol, XLogP of 0.56, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-4-oxobutanamide;trihydrochloride is sourced from PubChem (CID 119955642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).