N-[2-(1,3-thiazol-4-yl)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;dihydrochloride

C15H19Cl2N3OS — CID 119842127

IUPACN-[2-(1,3-thiazol-4-yl)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;dihydrochloride
SMILESCl.Cl.O=C(NCCc1cscn1)C1Cc2ccccc2CN1
InChIInChI=1S/C15H17N3OS.2ClH/c19-15(16-6-5-13-9-20-10-18-13)14-7-11-3-1-2-4-12(11)8-17-14;;/h1-4,9-10,14,17H,5-8H2,(H,16,19);2*1H
InChIKeyCAVNAYVMVYUWHZ-UHFFFAOYSA-N
MW360.31 g/mol
LogP2.36
Rot. Bonds4

About N-[2-(1,3-thiazol-4-yl)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;dihydrochloride

N-[2-(1,3-thiazol-4-yl)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;dihydrochloride (PubChem CID 119842127) has the molecular formula C15H19Cl2N3OS and a molecular weight of 360.31 g/mol. Its IUPAC name is N-[2-(1,3-thiazol-4-yl)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;dihydrochloride.

Molecular Properties

Compound NameN-[2-(1,3-thiazol-4-yl)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;dihydrochloride
PubChem CID119842127
Molecular FormulaC15H19Cl2N3OS
Molecular Weight360.31 g/mol
Exact Mass359.06
IUPAC NameN-[2-(1,3-thiazol-4-yl)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;dihydrochloride
SMILESCl.Cl.O=C(NCCc1cscn1)C1Cc2ccccc2CN1
InChIInChI=1S/C15H17N3OS.2ClH/c19-15(16-6-5-13-9-20-10-18-13)14-7-11-3-1-2-4-12(11)8-17-14;;/h1-4,9-10,14,17H,5-8H2,(H,16,19);2*1H
InChIKeyCAVNAYVMVYUWHZ-UHFFFAOYSA-N
XLogP2.36
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.31
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 103629909
(3R)-N-(2-pyridin-4-ylethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 61178668
N-(2-thiophen-2-ylethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
CID 119270428
N-[2-(1,3-thiazol-4-yl)ethyl]pyrrolidine-2-carboxamide;dihydrochloride
CID 119842141
N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 63240238
(3R)-N-(2-pyridin-3-ylethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 61178129
N-[2-(1H-imidazol-5-yl)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 23378535
N-[2-(4-nitrophenyl)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
CID 119301696
N-[2-(dimethylamino)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;dihydrochloride
CID 42948597
(3R)-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 106416281
N-(3-amino-3-oxopropyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 43553630
N-pentyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 24699121

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-thiazol-4-yl)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;dihydrochloride?
The IUPAC name of N-[2-(1,3-thiazol-4-yl)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;dihydrochloride (CID 119842127) is N-[2-(1,3-thiazol-4-yl)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;dihydrochloride.
What is the SMILES notation for N-[2-(1,3-thiazol-4-yl)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;dihydrochloride?
The canonical SMILES for N-[2-(1,3-thiazol-4-yl)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;dihydrochloride is Cl.Cl.O=C(NCCc1cscn1)C1Cc2ccccc2CN1.
What is the InChIKey of N-[2-(1,3-thiazol-4-yl)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;dihydrochloride?
The InChIKey is CAVNAYVMVYUWHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3OS.2ClH/c19-15(16-6-5-13-9-20-10-18-13)14-7-11-3-1-2-4-12(11)8-17-14;;/h1-4,9-10,14,17H,5-8H2,(H,16,19);2*1H.
What are the key properties of N-[2-(1,3-thiazol-4-yl)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;dihydrochloride?
N-[2-(1,3-thiazol-4-yl)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;dihydrochloride has a molecular weight of 360.31 g/mol, XLogP of 2.36, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-thiazol-4-yl)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;dihydrochloride is sourced from PubChem (CID 119842127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).