[2-(2-aminoethyl)-1,3-thiazol-4-yl]-(6,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)methanone;hydrochloride

C15H16Cl3N3OS — CID 120637679

IUPAC[2-(2-aminoethyl)-1,3-thiazol-4-yl]-(6,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)methanone;hydrochloride
SMILESCl.NCCc1nc(C(=O)N2CCc3cc(Cl)cc(Cl)c3C2)cs1
InChIInChI=1S/C15H15Cl2N3OS.ClH/c16-10-5-9-2-4-20(7-11(9)12(17)6-10)15(21)13-8-22-14(19-13)1-3-18;/h5-6,8H,1-4,7,18H2;1H
InChIKeyKXFCRGIIOPWYAJ-UHFFFAOYSA-N
MW392.74 g/mol
LogP3.57
Rot. Bonds3

About [2-(2-aminoethyl)-1,3-thiazol-4-yl]-(6,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)methanone;hydrochloride

[2-(2-aminoethyl)-1,3-thiazol-4-yl]-(6,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)methanone;hydrochloride (PubChem CID 120637679) has the molecular formula C15H16Cl3N3OS and a molecular weight of 392.74 g/mol. Its IUPAC name is [2-(2-aminoethyl)-1,3-thiazol-4-yl]-(6,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)methanone;hydrochloride.

Molecular Properties

Compound Name[2-(2-aminoethyl)-1,3-thiazol-4-yl]-(6,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)methanone;hydrochloride
PubChem CID120637679
Molecular FormulaC15H16Cl3N3OS
Molecular Weight392.74 g/mol
Exact Mass391.01
IUPAC Name[2-(2-aminoethyl)-1,3-thiazol-4-yl]-(6,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)methanone;hydrochloride
SMILESCl.NCCc1nc(C(=O)N2CCc3cc(Cl)cc(Cl)c3C2)cs1
InChIInChI=1S/C15H15Cl2N3OS.ClH/c16-10-5-9-2-4-20(7-11(9)12(17)6-10)15(21)13-8-22-14(19-13)1-3-18;/h5-6,8H,1-4,7,18H2;1H
InChIKeyKXFCRGIIOPWYAJ-UHFFFAOYSA-N
XLogP3.57
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.74
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(2-aminoethyl)-1,3-thiazol-4-yl]-[4-(4-chlorophenyl)piperazin-1-yl]methanone;dihydrochloride
CID 120641393
[2-(2-aminoethyl)-1,3-thiazol-4-yl]-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]methanone;dihydrochloride
CID 120641984
[2-(2-aminoethyl)-1,3-thiazol-4-yl]-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methanone;dihydrochloride
CID 120640116
[4-[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-thiophen-3-ylmethanone;hydrochloride
CID 120624522
[2-(2-aminoethyl)-1,3-thiazol-4-yl]-(4-ethyl-4-methylpiperidin-1-yl)methanone;hydrochloride
CID 120629930
[2-(2-aminoethyl)-1,3-thiazol-4-yl]-(3-methylpyrrolidin-1-yl)methanone;hydrochloride
CID 120625539
[4-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-(4-chlorophenyl)methanone;hydrochloride
CID 119704882
[2-(2-aminoethyl)-1,3-thiazol-4-yl]-(4-propan-2-ylpiperidin-1-yl)methanone;hydrochloride
CID 120636454
[2-(2-aminoethyl)-1,3-thiazol-4-yl]-(4-ethylazepan-1-yl)methanone
CID 66390147
3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-[2-(2-aminoethyl)-1,3-thiazol-4-yl]methanone;hydrochloride
CID 120633481
[4-[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-thiophen-2-ylmethanone;hydrochloride
CID 120618193
[4-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-1,4-diazepan-1-yl]-(4-chlorophenyl)methanone
CID 119747808

Frequently Asked Questions

What is the IUPAC name of [2-(2-aminoethyl)-1,3-thiazol-4-yl]-(6,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)methanone;hydrochloride?
The IUPAC name of [2-(2-aminoethyl)-1,3-thiazol-4-yl]-(6,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)methanone;hydrochloride (CID 120637679) is [2-(2-aminoethyl)-1,3-thiazol-4-yl]-(6,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)methanone;hydrochloride.
What is the SMILES notation for [2-(2-aminoethyl)-1,3-thiazol-4-yl]-(6,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)methanone;hydrochloride?
The canonical SMILES for [2-(2-aminoethyl)-1,3-thiazol-4-yl]-(6,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)methanone;hydrochloride is Cl.NCCc1nc(C(=O)N2CCc3cc(Cl)cc(Cl)c3C2)cs1.
What is the InChIKey of [2-(2-aminoethyl)-1,3-thiazol-4-yl]-(6,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)methanone;hydrochloride?
The InChIKey is KXFCRGIIOPWYAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15Cl2N3OS.ClH/c16-10-5-9-2-4-20(7-11(9)12(17)6-10)15(21)13-8-22-14(19-13)1-3-18;/h5-6,8H,1-4,7,18H2;1H.
What are the key properties of [2-(2-aminoethyl)-1,3-thiazol-4-yl]-(6,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)methanone;hydrochloride?
[2-(2-aminoethyl)-1,3-thiazol-4-yl]-(6,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)methanone;hydrochloride has a molecular weight of 392.74 g/mol, XLogP of 3.57, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-aminoethyl)-1,3-thiazol-4-yl]-(6,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)methanone;hydrochloride is sourced from PubChem (CID 120637679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).