1-[4-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-2-(3-methoxyphenyl)ethanone;hydrochloride

C18H23ClN4O3S — CID 119754929

IUPAC1-[4-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-2-(3-methoxyphenyl)ethanone;hydrochloride
SMILESCOc1cccc(CC(=O)N2CCN(C(=O)c3csc(CN)n3)CC2)c1.Cl
InChIInChI=1S/C18H22N4O3S.ClH/c1-25-14-4-2-3-13(9-14)10-17(23)21-5-7-22(8-6-21)18(24)15-12-26-16(11-19)20-15;/h2-4,9,12H,5-8,10-11,19H2,1H3;1H
InChIKeyVPIOUMYAYZDYER-UHFFFAOYSA-N
MW410.93 g/mol
LogP1.56
Rot. Bonds5

About 1-[4-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-2-(3-methoxyphenyl)ethanone;hydrochloride

1-[4-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-2-(3-methoxyphenyl)ethanone;hydrochloride (PubChem CID 119754929) has the molecular formula C18H23ClN4O3S and a molecular weight of 410.93 g/mol. Its IUPAC name is 1-[4-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-2-(3-methoxyphenyl)ethanone;hydrochloride.

Molecular Properties

Compound Name1-[4-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-2-(3-methoxyphenyl)ethanone;hydrochloride
PubChem CID119754929
Molecular FormulaC18H23ClN4O3S
Molecular Weight410.93 g/mol
Exact Mass410.12
IUPAC Name1-[4-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-2-(3-methoxyphenyl)ethanone;hydrochloride
SMILESCOc1cccc(CC(=O)N2CCN(C(=O)c3csc(CN)n3)CC2)c1.Cl
InChIInChI=1S/C18H22N4O3S.ClH/c1-25-14-4-2-3-13(9-14)10-17(23)21-5-7-22(8-6-21)18(24)15-12-26-16(11-19)20-15;/h2-4,9,12H,5-8,10-11,19H2,1H3;1H
InChIKeyVPIOUMYAYZDYER-UHFFFAOYSA-N
XLogP1.56
TPSA88.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.93
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[4-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-2-(3-methoxyphenyl)ethanone;hydrochloride with MolForge

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Related Compounds

[2-(aminomethyl)-1,3-thiazol-4-yl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone;dihydrochloride
CID 119829444
1-[4-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-3-(4-methoxyphenyl)propan-1-one;hydrochloride
CID 119754713
6-[4-[2-(3-methoxyphenyl)acetyl]piperazine-1-carbonyl]pyridine-2-carboxylic acid
CID 119182748
[4-[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-(3-methoxyphenyl)methanone
CID 120622878
4-amino-1-[4-[2-(3-methoxyphenyl)acetyl]piperazin-1-yl]butan-1-one;hydrochloride
CID 119306920
1-[4-(2,4-dimethyl-1,3-thiazole-5-carbonyl)piperazin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 48868551
2-(aminomethyl)-N-[(3-methoxyphenyl)methyl]-1,3-thiazole-4-carboxamide
CID 66377643
3-[4-[2-(3-methoxyphenyl)acetyl]piperazine-1-carbonyl]-1H-pyridazin-6-one
CID 110804369
(3-methoxyphenyl)-[4-[2-(2-methylpropyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]methanone
CID 136579606
2-amino-3-methoxy-1-[4-[2-(3-methoxyphenyl)acetyl]piperazin-1-yl]propan-1-one
CID 120987692
2-(3-methoxyphenyl)-1-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 110798155
1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 38910909

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-2-(3-methoxyphenyl)ethanone;hydrochloride?
The IUPAC name of 1-[4-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-2-(3-methoxyphenyl)ethanone;hydrochloride (CID 119754929) is 1-[4-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-2-(3-methoxyphenyl)ethanone;hydrochloride.
What is the SMILES notation for 1-[4-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-2-(3-methoxyphenyl)ethanone;hydrochloride?
The canonical SMILES for 1-[4-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-2-(3-methoxyphenyl)ethanone;hydrochloride is COc1cccc(CC(=O)N2CCN(C(=O)c3csc(CN)n3)CC2)c1.Cl.
What is the InChIKey of 1-[4-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-2-(3-methoxyphenyl)ethanone;hydrochloride?
The InChIKey is VPIOUMYAYZDYER-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3S.ClH/c1-25-14-4-2-3-13(9-14)10-17(23)21-5-7-22(8-6-21)18(24)15-12-26-16(11-19)20-15;/h2-4,9,12H,5-8,10-11,19H2,1H3;1H.
What are the key properties of 1-[4-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-2-(3-methoxyphenyl)ethanone;hydrochloride?
1-[4-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-2-(3-methoxyphenyl)ethanone;hydrochloride has a molecular weight of 410.93 g/mol, XLogP of 1.56, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-2-(3-methoxyphenyl)ethanone;hydrochloride is sourced from PubChem (CID 119754929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).