(3-aminophenyl)-[4-[(2-methyl-1,3-thiazol-5-yl)methyl]piperazin-1-yl]methanone;trihydrochloride

C16H23Cl3N4OS — CID 119903039

IUPAC(3-aminophenyl)-[4-[(2-methyl-1,3-thiazol-5-yl)methyl]piperazin-1-yl]methanone;trihydrochloride
SMILESCc1ncc(CN2CCN(C(=O)c3cccc(N)c3)CC2)s1.Cl.Cl.Cl
InChIInChI=1S/C16H20N4OS.3ClH/c1-12-18-10-15(22-12)11-19-5-7-20(8-6-19)16(21)13-3-2-4-14(17)9-13;;;/h2-4,9-10H,5-8,11,17H2,1H3;3*1H
InChIKeyCLZRIEMGGACZSA-UHFFFAOYSA-N
MW425.81 g/mol
LogP3.26
Rot. Bonds3

About (3-aminophenyl)-[4-[(2-methyl-1,3-thiazol-5-yl)methyl]piperazin-1-yl]methanone;trihydrochloride

(3-aminophenyl)-[4-[(2-methyl-1,3-thiazol-5-yl)methyl]piperazin-1-yl]methanone;trihydrochloride (PubChem CID 119903039) has the molecular formula C16H23Cl3N4OS and a molecular weight of 425.81 g/mol. Its IUPAC name is (3-aminophenyl)-[4-[(2-methyl-1,3-thiazol-5-yl)methyl]piperazin-1-yl]methanone;trihydrochloride.

Molecular Properties

Compound Name(3-aminophenyl)-[4-[(2-methyl-1,3-thiazol-5-yl)methyl]piperazin-1-yl]methanone;trihydrochloride
PubChem CID119903039
Molecular FormulaC16H23Cl3N4OS
Molecular Weight425.81 g/mol
Exact Mass424.07
IUPAC Name(3-aminophenyl)-[4-[(2-methyl-1,3-thiazol-5-yl)methyl]piperazin-1-yl]methanone;trihydrochloride
SMILESCc1ncc(CN2CCN(C(=O)c3cccc(N)c3)CC2)s1.Cl.Cl.Cl
InChIInChI=1S/C16H20N4OS.3ClH/c1-12-18-10-15(22-12)11-19-5-7-20(8-6-19)16(21)13-3-2-4-14(17)9-13;;;/h2-4,9-10H,5-8,11,17H2,1H3;3*1H
InChIKeyCLZRIEMGGACZSA-UHFFFAOYSA-N
XLogP3.26
TPSA62.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.81
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3-aminophenyl)-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]methanone
CID 119832810
[4-[(2-amino-1,3-thiazol-5-yl)methyl]piperazin-1-yl]-(3-chlorophenyl)methanone
CID 120899361
(3-aminophenyl)-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methanone
CID 119399318
(3-aminophenyl)-(4-benzylpiperazin-1-yl)methanone;dihydrochloride
CID 119826758
[4-[(2-amino-1,3-thiazol-5-yl)methyl]piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 120902661
[4-[(2-amino-1,3-thiazol-5-yl)methyl]-1,4-diazepan-1-yl]-phenylmethanone
CID 120899146
(3-aminophenyl)-(4-methylpiperazin-1-yl)methanone;hydrochloride
CID 19842351
(3-aminophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 43501278
1-[4-[(2-methyl-1,3-thiazol-5-yl)methyl]piperazin-1-yl]-2-phenylsulfanylethanone
CID 122135601
(3-aminophenyl)-(azocan-1-yl)methanone;hydrochloride
CID 119676424
1-[4-(3-aminobenzoyl)piperazin-1-yl]-2-methylpropan-1-one;hydrochloride
CID 119686678
(3-aminophenyl)-[4-(1-methylpyrazol-4-yl)piperazin-1-yl]methanone;dihydrochloride
CID 119887331

Frequently Asked Questions

What is the IUPAC name of (3-aminophenyl)-[4-[(2-methyl-1,3-thiazol-5-yl)methyl]piperazin-1-yl]methanone;trihydrochloride?
The IUPAC name of (3-aminophenyl)-[4-[(2-methyl-1,3-thiazol-5-yl)methyl]piperazin-1-yl]methanone;trihydrochloride (CID 119903039) is (3-aminophenyl)-[4-[(2-methyl-1,3-thiazol-5-yl)methyl]piperazin-1-yl]methanone;trihydrochloride.
What is the SMILES notation for (3-aminophenyl)-[4-[(2-methyl-1,3-thiazol-5-yl)methyl]piperazin-1-yl]methanone;trihydrochloride?
The canonical SMILES for (3-aminophenyl)-[4-[(2-methyl-1,3-thiazol-5-yl)methyl]piperazin-1-yl]methanone;trihydrochloride is Cc1ncc(CN2CCN(C(=O)c3cccc(N)c3)CC2)s1.Cl.Cl.Cl.
What is the InChIKey of (3-aminophenyl)-[4-[(2-methyl-1,3-thiazol-5-yl)methyl]piperazin-1-yl]methanone;trihydrochloride?
The InChIKey is CLZRIEMGGACZSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4OS.3ClH/c1-12-18-10-15(22-12)11-19-5-7-20(8-6-19)16(21)13-3-2-4-14(17)9-13;;;/h2-4,9-10H,5-8,11,17H2,1H3;3*1H.
What are the key properties of (3-aminophenyl)-[4-[(2-methyl-1,3-thiazol-5-yl)methyl]piperazin-1-yl]methanone;trihydrochloride?
(3-aminophenyl)-[4-[(2-methyl-1,3-thiazol-5-yl)methyl]piperazin-1-yl]methanone;trihydrochloride has a molecular weight of 425.81 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-aminophenyl)-[4-[(2-methyl-1,3-thiazol-5-yl)methyl]piperazin-1-yl]methanone;trihydrochloride is sourced from PubChem (CID 119903039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).