N-(8-azabicyclo[3.2.1]octan-3-yl)-2-benzyl-1,3-thiazole-4-carboxamide;dihydrochloride

C18H23Cl2N3OS — CID 119455960

IUPACN-(8-azabicyclo[3.2.1]octan-3-yl)-2-benzyl-1,3-thiazole-4-carboxamide;dihydrochloride
SMILESCl.Cl.O=C(NC1CC2CCC(C1)N2)c1csc(Cc2ccccc2)n1
InChIInChI=1S/C18H21N3OS.2ClH/c22-18(20-15-9-13-6-7-14(10-15)19-13)16-11-23-17(21-16)8-12-4-2-1-3-5-12;;/h1-5,11,13-15,19H,6-10H2,(H,20,22);2*1H
InChIKeyJCHCFLPERVUAAJ-UHFFFAOYSA-N
MW400.38 g/mol
LogP3.59
Rot. Bonds4

About N-(8-azabicyclo[3.2.1]octan-3-yl)-2-benzyl-1,3-thiazole-4-carboxamide;dihydrochloride

N-(8-azabicyclo[3.2.1]octan-3-yl)-2-benzyl-1,3-thiazole-4-carboxamide;dihydrochloride (PubChem CID 119455960) has the molecular formula C18H23Cl2N3OS and a molecular weight of 400.38 g/mol. Its IUPAC name is N-(8-azabicyclo[3.2.1]octan-3-yl)-2-benzyl-1,3-thiazole-4-carboxamide;dihydrochloride.

Molecular Properties

Compound NameN-(8-azabicyclo[3.2.1]octan-3-yl)-2-benzyl-1,3-thiazole-4-carboxamide;dihydrochloride
PubChem CID119455960
Molecular FormulaC18H23Cl2N3OS
Molecular Weight400.38 g/mol
Exact Mass399.09
IUPAC NameN-(8-azabicyclo[3.2.1]octan-3-yl)-2-benzyl-1,3-thiazole-4-carboxamide;dihydrochloride
SMILESCl.Cl.O=C(NC1CC2CCC(C1)N2)c1csc(Cc2ccccc2)n1
InChIInChI=1S/C18H21N3OS.2ClH/c22-18(20-15-9-13-6-7-14(10-15)19-13)16-11-23-17(21-16)8-12-4-2-1-3-5-12;;/h1-5,11,13-15,19H,6-10H2,(H,20,22);2*1H
InChIKeyJCHCFLPERVUAAJ-UHFFFAOYSA-N
XLogP3.59
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.38
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-(8-azabicyclo[3.2.1]octan-3-yl)-2-benzyl-1,3-thiazole-4-carboxamide;dihydrochloride with MolForge

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Related Compounds

N-(8-azabicyclo[3.2.1]octan-3-yl)-2-phenyl-1,3-thiazole-4-carboxamide;dihydrochloride
CID 119459274
4-[(2-benzyl-1,3-thiazole-4-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 119230199
N-(8-azabicyclo[3.2.1]octan-3-yl)-2-(2-chlorophenyl)-1,3-thiazole-4-carboxamide;hydrochloride
CID 119456733
2-benzyl-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)-1,3-thiazole-4-carboxamide
CID 70711066
N-(8-azabicyclo[3.2.1]octan-3-yl)-2-(2-chlorophenyl)-1,3-thiazole-4-carboxamide
CID 119456734
N-[2-(aminomethyl)cyclohexyl]-2-benzyl-1,3-thiazole-4-carboxamide;dihydrochloride
CID 119609820
2-benzyl-N-(2-oxooxolan-3-yl)-1,3-thiazole-4-carboxamide
CID 45224514
2-benzyl-N-(2-oxoazepan-3-yl)-1,3-thiazole-4-carboxamide
CID 70718250
N-(8-azabicyclo[3.2.1]octan-3-yl)-2-(3-chlorophenyl)-1,3-thiazole-4-carboxamide;dihydrochloride
CID 119457021
N-(8-azabicyclo[3.2.1]octan-3-yl)-2-(4-propan-2-ylphenyl)-1,3-thiazole-4-carboxamide;dihydrochloride
CID 119459288
N-(2-amino-1-cyclopropylethyl)-2-benzyl-1,3-thiazole-4-carboxamide;dihydrochloride
CID 119613700
6-[(2-benzyl-1,3-thiazole-4-carbonyl)amino]hexanoic acid
CID 119220206

Frequently Asked Questions

What is the IUPAC name of N-(8-azabicyclo[3.2.1]octan-3-yl)-2-benzyl-1,3-thiazole-4-carboxamide;dihydrochloride?
The IUPAC name of N-(8-azabicyclo[3.2.1]octan-3-yl)-2-benzyl-1,3-thiazole-4-carboxamide;dihydrochloride (CID 119455960) is N-(8-azabicyclo[3.2.1]octan-3-yl)-2-benzyl-1,3-thiazole-4-carboxamide;dihydrochloride.
What is the SMILES notation for N-(8-azabicyclo[3.2.1]octan-3-yl)-2-benzyl-1,3-thiazole-4-carboxamide;dihydrochloride?
The canonical SMILES for N-(8-azabicyclo[3.2.1]octan-3-yl)-2-benzyl-1,3-thiazole-4-carboxamide;dihydrochloride is Cl.Cl.O=C(NC1CC2CCC(C1)N2)c1csc(Cc2ccccc2)n1.
What is the InChIKey of N-(8-azabicyclo[3.2.1]octan-3-yl)-2-benzyl-1,3-thiazole-4-carboxamide;dihydrochloride?
The InChIKey is JCHCFLPERVUAAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3OS.2ClH/c22-18(20-15-9-13-6-7-14(10-15)19-13)16-11-23-17(21-16)8-12-4-2-1-3-5-12;;/h1-5,11,13-15,19H,6-10H2,(H,20,22);2*1H.
What are the key properties of N-(8-azabicyclo[3.2.1]octan-3-yl)-2-benzyl-1,3-thiazole-4-carboxamide;dihydrochloride?
N-(8-azabicyclo[3.2.1]octan-3-yl)-2-benzyl-1,3-thiazole-4-carboxamide;dihydrochloride has a molecular weight of 400.38 g/mol, XLogP of 3.59, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(8-azabicyclo[3.2.1]octan-3-yl)-2-benzyl-1,3-thiazole-4-carboxamide;dihydrochloride is sourced from PubChem (CID 119455960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).