5-[[4-[2-(3,4-dichlorophenyl)ethyl]piperazin-1-yl]methyl]-1,3-thiazol-2-amine;hydrochloride

C16H21Cl3N4S — CID 120904537

IUPAC5-[[4-[2-(3,4-dichlorophenyl)ethyl]piperazin-1-yl]methyl]-1,3-thiazol-2-amine;hydrochloride
SMILESCl.Nc1ncc(CN2CCN(CCc3ccc(Cl)c(Cl)c3)CC2)s1
InChIInChI=1S/C16H20Cl2N4S.ClH/c17-14-2-1-12(9-15(14)18)3-4-21-5-7-22(8-6-21)11-13-10-20-16(19)23-13;/h1-2,9-10H,3-8,11H2,(H2,19,20);1H
InChIKeyNGJLWQSCWQZUGE-UHFFFAOYSA-N
MW407.80 g/mol
LogP3.81
Rot. Bonds5

About 5-[[4-[2-(3,4-dichlorophenyl)ethyl]piperazin-1-yl]methyl]-1,3-thiazol-2-amine;hydrochloride

5-[[4-[2-(3,4-dichlorophenyl)ethyl]piperazin-1-yl]methyl]-1,3-thiazol-2-amine;hydrochloride (PubChem CID 120904537) has the molecular formula C16H21Cl3N4S and a molecular weight of 407.80 g/mol. Its IUPAC name is 5-[[4-[2-(3,4-dichlorophenyl)ethyl]piperazin-1-yl]methyl]-1,3-thiazol-2-amine;hydrochloride.

Molecular Properties

Compound Name5-[[4-[2-(3,4-dichlorophenyl)ethyl]piperazin-1-yl]methyl]-1,3-thiazol-2-amine;hydrochloride
PubChem CID120904537
Molecular FormulaC16H21Cl3N4S
Molecular Weight407.80 g/mol
Exact Mass406.06
IUPAC Name5-[[4-[2-(3,4-dichlorophenyl)ethyl]piperazin-1-yl]methyl]-1,3-thiazol-2-amine;hydrochloride
SMILESCl.Nc1ncc(CN2CCN(CCc3ccc(Cl)c(Cl)c3)CC2)s1
InChIInChI=1S/C16H20Cl2N4S.ClH/c17-14-2-1-12(9-15(14)18)3-4-21-5-7-22(8-6-21)11-13-10-20-16(19)23-13;/h1-2,9-10H,3-8,11H2,(H2,19,20);1H
InChIKeyNGJLWQSCWQZUGE-UHFFFAOYSA-N
XLogP3.81
TPSA45.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.80
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[[4-[2-(3,4-dichlorophenyl)ethyl]piperazin-1-yl]methyl]-1,3-thiazol-2-amine
CID 120904538
5-[[4-[(3,4-dichlorophenyl)methoxy]piperidin-1-yl]methyl]-1,3-thiazol-2-amine;hydrochloride
CID 120904110
5-[[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]methyl]-1,3-thiazol-2-amine
CID 120897945
5-[[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]methyl]-1,3-thiazol-2-amine;hydrochloride
CID 120897575
5-[[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methyl]-1,3-thiazol-2-amine
CID 120897629
5-[[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]methyl]-1,3-thiazol-2-amine
CID 120898251
1-[2-(3,4-dichlorophenyl)ethyl]-4-(2-pyrrolidin-1-ylethyl)piperazine
CID 558444
5-[[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-1,3-thiazol-2-amine;hydrochloride
CID 120902380
5-[(4-ethylpiperazin-1-yl)methyl]-1,3-thiazol-2-amine
CID 82171608
5-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]-1,3-thiazol-2-amine
CID 120897925
5-[[4-[2-(2,5-dimethylpyrrolidin-1-yl)ethyl]piperazin-1-yl]methyl]-1,3-thiazol-2-amine;hydrochloride
CID 120899430
5-[[4-[(3-methylphenyl)methyl]piperazin-1-yl]methyl]-1,3-thiazol-2-amine
CID 120897558

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[2-(3,4-dichlorophenyl)ethyl]piperazin-1-yl]methyl]-1,3-thiazol-2-amine;hydrochloride?
The IUPAC name of 5-[[4-[2-(3,4-dichlorophenyl)ethyl]piperazin-1-yl]methyl]-1,3-thiazol-2-amine;hydrochloride (CID 120904537) is 5-[[4-[2-(3,4-dichlorophenyl)ethyl]piperazin-1-yl]methyl]-1,3-thiazol-2-amine;hydrochloride.
What is the SMILES notation for 5-[[4-[2-(3,4-dichlorophenyl)ethyl]piperazin-1-yl]methyl]-1,3-thiazol-2-amine;hydrochloride?
The canonical SMILES for 5-[[4-[2-(3,4-dichlorophenyl)ethyl]piperazin-1-yl]methyl]-1,3-thiazol-2-amine;hydrochloride is Cl.Nc1ncc(CN2CCN(CCc3ccc(Cl)c(Cl)c3)CC2)s1.
What is the InChIKey of 5-[[4-[2-(3,4-dichlorophenyl)ethyl]piperazin-1-yl]methyl]-1,3-thiazol-2-amine;hydrochloride?
The InChIKey is NGJLWQSCWQZUGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20Cl2N4S.ClH/c17-14-2-1-12(9-15(14)18)3-4-21-5-7-22(8-6-21)11-13-10-20-16(19)23-13;/h1-2,9-10H,3-8,11H2,(H2,19,20);1H.
What are the key properties of 5-[[4-[2-(3,4-dichlorophenyl)ethyl]piperazin-1-yl]methyl]-1,3-thiazol-2-amine;hydrochloride?
5-[[4-[2-(3,4-dichlorophenyl)ethyl]piperazin-1-yl]methyl]-1,3-thiazol-2-amine;hydrochloride has a molecular weight of 407.80 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[2-(3,4-dichlorophenyl)ethyl]piperazin-1-yl]methyl]-1,3-thiazol-2-amine;hydrochloride is sourced from PubChem (CID 120904537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).