[2-(aminomethyl)-1,3-thiazol-4-yl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone;dihydrochloride

C16H22Cl2N4O2S — CID 119829444

IUPAC[2-(aminomethyl)-1,3-thiazol-4-yl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone;dihydrochloride
SMILESCOc1cccc(N2CCN(C(=O)c3csc(CN)n3)CC2)c1.Cl.Cl
InChIInChI=1S/C16H20N4O2S.2ClH/c1-22-13-4-2-3-12(9-13)19-5-7-20(8-6-19)16(21)14-11-23-15(10-17)18-14;;/h2-4,9,11H,5-8,10,17H2,1H3;2*1H
InChIKeyIULMVEFRYDVFIW-UHFFFAOYSA-N
MW405.35 g/mol
LogP2.42
Rot. Bonds4

About [2-(aminomethyl)-1,3-thiazol-4-yl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone;dihydrochloride

[2-(aminomethyl)-1,3-thiazol-4-yl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone;dihydrochloride (PubChem CID 119829444) has the molecular formula C16H22Cl2N4O2S and a molecular weight of 405.35 g/mol. Its IUPAC name is [2-(aminomethyl)-1,3-thiazol-4-yl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone;dihydrochloride.

Molecular Properties

Compound Name[2-(aminomethyl)-1,3-thiazol-4-yl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone;dihydrochloride
PubChem CID119829444
Molecular FormulaC16H22Cl2N4O2S
Molecular Weight405.35 g/mol
Exact Mass404.08
IUPAC Name[2-(aminomethyl)-1,3-thiazol-4-yl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone;dihydrochloride
SMILESCOc1cccc(N2CCN(C(=O)c3csc(CN)n3)CC2)c1.Cl.Cl
InChIInChI=1S/C16H20N4O2S.2ClH/c1-22-13-4-2-3-12(9-13)19-5-7-20(8-6-19)16(21)14-11-23-15(10-17)18-14;;/h2-4,9,11H,5-8,10,17H2,1H3;2*1H
InChIKeyIULMVEFRYDVFIW-UHFFFAOYSA-N
XLogP2.42
TPSA71.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.35
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-2-(3-methoxyphenyl)ethanone;hydrochloride
CID 119754929
[4-[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-(3-methoxyphenyl)methanone
CID 120622878
1-[4-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-3-(4-methoxyphenyl)propan-1-one;hydrochloride
CID 119754713
[4-(3-methoxyphenyl)piperazin-1-yl]-[2-[(6-methyl-2-pyridinyl)amino]-1,3-thiazol-4-yl]methanone
CID 90510093
(3-methoxyphenyl)-[4-[2-(2-methylpropyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]methanone
CID 136579606
[2-(2-aminoethyl)-1,3-thiazol-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone;dihydrochloride
CID 120639500
[2-(aminomethyl)-1,3-thiazol-4-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone;dihydrochloride
CID 119828205
[4-(3-chlorophenyl)piperazin-1-yl]-[2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]methanone
CID 5211640
[4-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-(4-methylphenyl)methanone;hydrochloride
CID 119708708
[2-(aminomethyl)-1,3-thiazol-4-yl]-(5-methoxy-2,3-dihydroindol-1-yl)methanone;hydrochloride
CID 119760441
[4-(3-methoxyphenyl)piperazin-1-yl]-quinolin-2-ylmethanone
CID 2023384
[4-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-1,4-diazepan-1-yl]-(3-methylphenyl)methanone
CID 119710646

Frequently Asked Questions

What is the IUPAC name of [2-(aminomethyl)-1,3-thiazol-4-yl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone;dihydrochloride?
The IUPAC name of [2-(aminomethyl)-1,3-thiazol-4-yl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone;dihydrochloride (CID 119829444) is [2-(aminomethyl)-1,3-thiazol-4-yl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone;dihydrochloride.
What is the SMILES notation for [2-(aminomethyl)-1,3-thiazol-4-yl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone;dihydrochloride?
The canonical SMILES for [2-(aminomethyl)-1,3-thiazol-4-yl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone;dihydrochloride is COc1cccc(N2CCN(C(=O)c3csc(CN)n3)CC2)c1.Cl.Cl.
What is the InChIKey of [2-(aminomethyl)-1,3-thiazol-4-yl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone;dihydrochloride?
The InChIKey is IULMVEFRYDVFIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O2S.2ClH/c1-22-13-4-2-3-12(9-13)19-5-7-20(8-6-19)16(21)14-11-23-15(10-17)18-14;;/h2-4,9,11H,5-8,10,17H2,1H3;2*1H.
What are the key properties of [2-(aminomethyl)-1,3-thiazol-4-yl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone;dihydrochloride?
[2-(aminomethyl)-1,3-thiazol-4-yl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone;dihydrochloride has a molecular weight of 405.35 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(aminomethyl)-1,3-thiazol-4-yl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone;dihydrochloride is sourced from PubChem (CID 119829444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).