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

C16H18Cl2N4O2S — CID 119704882

IUPAC[4-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-(4-chlorophenyl)methanone;hydrochloride
SMILESCl.NCc1nc(C(=O)N2CCN(C(=O)c3ccc(Cl)cc3)CC2)cs1
InChIInChI=1S/C16H17ClN4O2S.ClH/c17-12-3-1-11(2-4-12)15(22)20-5-7-21(8-6-20)16(23)13-10-24-14(9-18)19-13;/h1-4,10H,5-9,18H2;1H
InChIKeyBBPJJXSXZWKUJF-UHFFFAOYSA-N
MW401.32 g/mol
LogP2.28
Rot. Bonds3

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

[4-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-(4-chlorophenyl)methanone;hydrochloride (PubChem CID 119704882) has the molecular formula C16H18Cl2N4O2S and a molecular weight of 401.32 g/mol. Its IUPAC name is [4-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-(4-chlorophenyl)methanone;hydrochloride.

Molecular Properties

Compound Name[4-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-(4-chlorophenyl)methanone;hydrochloride
PubChem CID119704882
Molecular FormulaC16H18Cl2N4O2S
Molecular Weight401.32 g/mol
Exact Mass400.05
IUPAC Name[4-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-(4-chlorophenyl)methanone;hydrochloride
SMILESCl.NCc1nc(C(=O)N2CCN(C(=O)c3ccc(Cl)cc3)CC2)cs1
InChIInChI=1S/C16H17ClN4O2S.ClH/c17-12-3-1-11(2-4-12)15(22)20-5-7-21(8-6-20)16(23)13-10-24-14(9-18)19-13;/h1-4,10H,5-9,18H2;1H
InChIKeyBBPJJXSXZWKUJF-UHFFFAOYSA-N
XLogP2.28
TPSA79.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.32
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-1,4-diazepan-1-yl]-(4-chlorophenyl)methanone
CID 119747808
[4-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-(4-methylphenyl)methanone;hydrochloride
CID 119708708
[4-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-(4-ethylphenyl)methanone;hydrochloride
CID 119729984
[2-(2-aminoethyl)-1,3-thiazol-4-yl]-[4-(4-chlorophenyl)piperazin-1-yl]methanone;dihydrochloride
CID 120641393
[2-(aminomethyl)-1,3-thiazol-4-yl]-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methanone
CID 119829101
[2-(aminomethyl)-1,3-thiazol-4-yl]-morpholin-4-ylmethanone
CID 66376431
[4-[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-thiophen-3-ylmethanone;hydrochloride
CID 120624522
[2-(aminomethyl)-1,3-thiazol-4-yl]-[4-(cyclopropylmethyl)piperazin-1-yl]methanone;dihydrochloride
CID 119855927
[4-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-1,4-diazepan-1-yl]-(3-methylphenyl)methanone
CID 119710646
[4-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone
CID 119710424
[2-(aminomethyl)-1,3-thiazol-4-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone;dihydrochloride
CID 119828205
[2-(2-aminoethyl)-1,3-thiazol-4-yl]-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]methanone;dihydrochloride
CID 120641984

Frequently Asked Questions

What is the IUPAC name of [4-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-(4-chlorophenyl)methanone;hydrochloride?
The IUPAC name of [4-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-(4-chlorophenyl)methanone;hydrochloride (CID 119704882) is [4-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-(4-chlorophenyl)methanone;hydrochloride.
What is the SMILES notation for [4-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-(4-chlorophenyl)methanone;hydrochloride?
The canonical SMILES for [4-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-(4-chlorophenyl)methanone;hydrochloride is Cl.NCc1nc(C(=O)N2CCN(C(=O)c3ccc(Cl)cc3)CC2)cs1.
What is the InChIKey of [4-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-(4-chlorophenyl)methanone;hydrochloride?
The InChIKey is BBPJJXSXZWKUJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN4O2S.ClH/c17-12-3-1-11(2-4-12)15(22)20-5-7-21(8-6-20)16(23)13-10-24-14(9-18)19-13;/h1-4,10H,5-9,18H2;1H.
What are the key properties of [4-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-(4-chlorophenyl)methanone;hydrochloride?
[4-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-(4-chlorophenyl)methanone;hydrochloride has a molecular weight of 401.32 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-(4-chlorophenyl)methanone;hydrochloride is sourced from PubChem (CID 119704882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).