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

C17H23Cl2FN4O2S — CID 119834189

IUPAC[2-(aminomethyl)-1,3-thiazol-4-yl]-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methanone;dihydrochloride
SMILESCOc1ccc(CN2CCN(C(=O)c3csc(CN)n3)CC2)cc1F.Cl.Cl
InChIInChI=1S/C17H21FN4O2S.2ClH/c1-24-15-3-2-12(8-13(15)18)10-21-4-6-22(7-5-21)17(23)14-11-25-16(9-19)20-14;;/h2-3,8,11H,4-7,9-10,19H2,1H3;2*1H
InChIKeyKCVUQXKAOQMBOK-UHFFFAOYSA-N
MW437.37 g/mol
LogP2.55
Rot. Bonds5

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

[2-(aminomethyl)-1,3-thiazol-4-yl]-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methanone;dihydrochloride (PubChem CID 119834189) has the molecular formula C17H23Cl2FN4O2S and a molecular weight of 437.37 g/mol. Its IUPAC name is [2-(aminomethyl)-1,3-thiazol-4-yl]-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methanone;dihydrochloride.

Molecular Properties

Compound Name[2-(aminomethyl)-1,3-thiazol-4-yl]-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methanone;dihydrochloride
PubChem CID119834189
Molecular FormulaC17H23Cl2FN4O2S
Molecular Weight437.37 g/mol
Exact Mass436.09
IUPAC Name[2-(aminomethyl)-1,3-thiazol-4-yl]-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methanone;dihydrochloride
SMILESCOc1ccc(CN2CCN(C(=O)c3csc(CN)n3)CC2)cc1F.Cl.Cl
InChIInChI=1S/C17H21FN4O2S.2ClH/c1-24-15-3-2-12(8-13(15)18)10-21-4-6-22(7-5-21)17(23)14-11-25-16(9-19)20-14;;/h2-3,8,11H,4-7,9-10,19H2,1H3;2*1H
InChIKeyKCVUQXKAOQMBOK-UHFFFAOYSA-N
XLogP2.55
TPSA71.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.37
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(aminomethyl)-1,3-thiazol-4-yl]-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone;dihydrochloride
CID 119838905
[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-(6-methyl-2-pyridinyl)methanone
CID 32767746
[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-(1,2,5-thiadiazol-3-yl)methanone
CID 56814595
[2-(2-aminoethyl)-1,3-thiazol-4-yl]-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]methanone;dihydrochloride
CID 120641408
[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone
CID 78880496
[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-pyridin-4-ylmethanone
CID 51189808
[2-(aminomethyl)-1,3-thiazol-4-yl]-[4-(thiophen-3-ylmethyl)piperazin-1-yl]methanone
CID 66375906
(2,6-dimethoxyphenyl)-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 110399351
2-(aminomethyl)-N-[2-(3-fluoro-4-methoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 119774846
5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-yl-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 167752087
[2-(2-aminoethyl)-1,3-thiazol-4-yl]-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methanone;dihydrochloride
CID 120640116
[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-[5-(2-methoxyphenyl)-1,2-oxazol-3-yl]methanone
CID 37317671

Frequently Asked Questions

What is the IUPAC name of [2-(aminomethyl)-1,3-thiazol-4-yl]-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methanone;dihydrochloride?
The IUPAC name of [2-(aminomethyl)-1,3-thiazol-4-yl]-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methanone;dihydrochloride (CID 119834189) is [2-(aminomethyl)-1,3-thiazol-4-yl]-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methanone;dihydrochloride.
What is the SMILES notation for [2-(aminomethyl)-1,3-thiazol-4-yl]-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methanone;dihydrochloride?
The canonical SMILES for [2-(aminomethyl)-1,3-thiazol-4-yl]-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methanone;dihydrochloride is COc1ccc(CN2CCN(C(=O)c3csc(CN)n3)CC2)cc1F.Cl.Cl.
What is the InChIKey of [2-(aminomethyl)-1,3-thiazol-4-yl]-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methanone;dihydrochloride?
The InChIKey is KCVUQXKAOQMBOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN4O2S.2ClH/c1-24-15-3-2-12(8-13(15)18)10-21-4-6-22(7-5-21)17(23)14-11-25-16(9-19)20-14;;/h2-3,8,11H,4-7,9-10,19H2,1H3;2*1H.
What are the key properties of [2-(aminomethyl)-1,3-thiazol-4-yl]-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methanone;dihydrochloride?
[2-(aminomethyl)-1,3-thiazol-4-yl]-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methanone;dihydrochloride has a molecular weight of 437.37 g/mol, XLogP of 2.55, 5 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-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methanone;dihydrochloride is sourced from PubChem (CID 119834189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).