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

C19H28Cl2N4OS — CID 120502707

IUPAC3-amino-2-methyl-1-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]butan-1-one;dihydrochloride
SMILESCC(N)C(C)C(=O)N1CCN(Cc2csc(-c3ccccc3)n2)CC1.Cl.Cl
InChIInChI=1S/C19H26N4OS.2ClH/c1-14(15(2)20)19(24)23-10-8-22(9-11-23)12-17-13-25-18(21-17)16-6-4-3-5-7-16;;/h3-7,13-15H,8-12,20H2,1-2H3;2*1H
InChIKeyAOEYRKMNINIRJD-UHFFFAOYSA-N
MW431.43 g/mol
LogP3.28
Rot. Bonds5

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

3-amino-2-methyl-1-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]butan-1-one;dihydrochloride (PubChem CID 120502707) has the molecular formula C19H28Cl2N4OS and a molecular weight of 431.43 g/mol. Its IUPAC name is 3-amino-2-methyl-1-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]butan-1-one;dihydrochloride.

Molecular Properties

Compound Name3-amino-2-methyl-1-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]butan-1-one;dihydrochloride
PubChem CID120502707
Molecular FormulaC19H28Cl2N4OS
Molecular Weight431.43 g/mol
Exact Mass430.14
IUPAC Name3-amino-2-methyl-1-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]butan-1-one;dihydrochloride
SMILESCC(N)C(C)C(=O)N1CCN(Cc2csc(-c3ccccc3)n2)CC1.Cl.Cl
InChIInChI=1S/C19H26N4OS.2ClH/c1-14(15(2)20)19(24)23-10-8-22(9-11-23)12-17-13-25-18(21-17)16-6-4-3-5-7-16;;/h3-7,13-15H,8-12,20H2,1-2H3;2*1H
InChIKeyAOEYRKMNINIRJD-UHFFFAOYSA-N
XLogP3.28
TPSA62.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.43
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-amino-1-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]butan-1-one
CID 119839413
3-amino-1-(4-benzylpiperazin-1-yl)-2-methylbutan-1-one;dihydrochloride
CID 120502407
2-(methylamino)-1-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]ethanone
CID 120703470
2,2-dimethyl-1-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propan-1-one
CID 37274617
2-methyl-N-[(2R)-3-methyl-1-oxo-1-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]butan-2-yl]benzamide
CID 30214324
2-methyl-N-[(2S)-3-methyl-1-oxo-1-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]butan-2-yl]benzamide
CID 30214326
4-amino-3-methoxy-1-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]butan-1-one
CID 120595004
(2S)-2-amino-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3-phenylpropan-1-one;trihydrochloride
CID 119399480
2-phenyl-4-[[4-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methyl]-1,3-thiazole
CID 60501855
3-phenyl-1-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propan-1-one
CID 30463070
(2,2-dichloro-1-methylcyclopropyl)-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone
CID 43045614
[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-(2-phenyl-1,3-thiazol-4-yl)methanone
CID 55683750

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-methyl-1-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]butan-1-one;dihydrochloride?
The IUPAC name of 3-amino-2-methyl-1-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]butan-1-one;dihydrochloride (CID 120502707) is 3-amino-2-methyl-1-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]butan-1-one;dihydrochloride.
What is the SMILES notation for 3-amino-2-methyl-1-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]butan-1-one;dihydrochloride?
The canonical SMILES for 3-amino-2-methyl-1-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]butan-1-one;dihydrochloride is CC(N)C(C)C(=O)N1CCN(Cc2csc(-c3ccccc3)n2)CC1.Cl.Cl.
What is the InChIKey of 3-amino-2-methyl-1-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]butan-1-one;dihydrochloride?
The InChIKey is AOEYRKMNINIRJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4OS.2ClH/c1-14(15(2)20)19(24)23-10-8-22(9-11-23)12-17-13-25-18(21-17)16-6-4-3-5-7-16;;/h3-7,13-15H,8-12,20H2,1-2H3;2*1H.
What are the key properties of 3-amino-2-methyl-1-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]butan-1-one;dihydrochloride?
3-amino-2-methyl-1-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]butan-1-one;dihydrochloride has a molecular weight of 431.43 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-methyl-1-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]butan-1-one;dihydrochloride is sourced from PubChem (CID 120502707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).