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

C20H27Cl2N3OS — CID 119459288

IUPACN-(8-azabicyclo[3.2.1]octan-3-yl)-2-(4-propan-2-ylphenyl)-1,3-thiazole-4-carboxamide;dihydrochloride
SMILESCC(C)c1ccc(-c2nc(C(=O)NC3CC4CCC(C3)N4)cs2)cc1.Cl.Cl
InChIInChI=1S/C20H25N3OS.2ClH/c1-12(2)13-3-5-14(6-4-13)20-23-18(11-25-20)19(24)22-17-9-15-7-8-16(10-17)21-15;;/h3-6,11-12,15-17,21H,7-10H2,1-2H3,(H,22,24);2*1H
InChIKeySKDTUDCLILVIPT-UHFFFAOYSA-N
MW428.43 g/mol
LogP4.79
Rot. Bonds4

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

N-(8-azabicyclo[3.2.1]octan-3-yl)-2-(4-propan-2-ylphenyl)-1,3-thiazole-4-carboxamide;dihydrochloride (PubChem CID 119459288) has the molecular formula C20H27Cl2N3OS and a molecular weight of 428.43 g/mol. Its IUPAC name is N-(8-azabicyclo[3.2.1]octan-3-yl)-2-(4-propan-2-ylphenyl)-1,3-thiazole-4-carboxamide;dihydrochloride.

Molecular Properties

Compound NameN-(8-azabicyclo[3.2.1]octan-3-yl)-2-(4-propan-2-ylphenyl)-1,3-thiazole-4-carboxamide;dihydrochloride
PubChem CID119459288
Molecular FormulaC20H27Cl2N3OS
Molecular Weight428.43 g/mol
Exact Mass427.13
IUPAC NameN-(8-azabicyclo[3.2.1]octan-3-yl)-2-(4-propan-2-ylphenyl)-1,3-thiazole-4-carboxamide;dihydrochloride
SMILESCC(C)c1ccc(-c2nc(C(=O)NC3CC4CCC(C3)N4)cs2)cc1.Cl.Cl
InChIInChI=1S/C20H25N3OS.2ClH/c1-12(2)13-3-5-14(6-4-13)20-23-18(11-25-20)19(24)22-17-9-15-7-8-16(10-17)21-15;;/h3-6,11-12,15-17,21H,7-10H2,1-2H3,(H,22,24);2*1H
InChIKeySKDTUDCLILVIPT-UHFFFAOYSA-N
XLogP4.79
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.43
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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
N-(8-azabicyclo[3.2.1]octan-3-yl)-2-(4-ethoxyphenyl)-1,3-thiazole-4-carboxamide
CID 119455343
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-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole-4-carboxamide;dihydrochloride
CID 119456827
N-(8-azabicyclo[3.2.1]octan-3-yl)-2-(2-chlorophenyl)-1,3-thiazole-4-carboxamide;hydrochloride
CID 119456733
N-(8-azabicyclo[3.2.1]octan-3-yl)-2-(2-chlorophenyl)-1,3-thiazole-4-carboxamide
CID 119456734
2-(4-chlorophenyl)-N-cyclopropyl-1,3-thiazole-4-carboxamide
CID 26736860
N-(8-azabicyclo[3.2.1]octan-3-yl)-2-benzyl-1,3-thiazole-4-carboxamide;dihydrochloride
CID 119455960
N-methylsulfonyl-2-(4-propan-2-ylphenyl)-1,3-thiazole-4-carboxamide
CID 146154242
2-(4-propan-2-yloxyphenyl)-N-pyrrolidin-3-yl-1,3-thiazole-4-carboxamide
CID 119453009
cis-(1S,3R)-3-[[2-(4-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 120676152
N-(2-piperazin-1-ylethyl)-2-(4-propan-2-ylphenyl)-1,3-thiazole-4-carboxamide
CID 119448939

Frequently Asked Questions

What is the IUPAC name of N-(8-azabicyclo[3.2.1]octan-3-yl)-2-(4-propan-2-ylphenyl)-1,3-thiazole-4-carboxamide;dihydrochloride?
The IUPAC name of N-(8-azabicyclo[3.2.1]octan-3-yl)-2-(4-propan-2-ylphenyl)-1,3-thiazole-4-carboxamide;dihydrochloride (CID 119459288) is N-(8-azabicyclo[3.2.1]octan-3-yl)-2-(4-propan-2-ylphenyl)-1,3-thiazole-4-carboxamide;dihydrochloride.
What is the SMILES notation for N-(8-azabicyclo[3.2.1]octan-3-yl)-2-(4-propan-2-ylphenyl)-1,3-thiazole-4-carboxamide;dihydrochloride?
The canonical SMILES for N-(8-azabicyclo[3.2.1]octan-3-yl)-2-(4-propan-2-ylphenyl)-1,3-thiazole-4-carboxamide;dihydrochloride is CC(C)c1ccc(-c2nc(C(=O)NC3CC4CCC(C3)N4)cs2)cc1.Cl.Cl.
What is the InChIKey of N-(8-azabicyclo[3.2.1]octan-3-yl)-2-(4-propan-2-ylphenyl)-1,3-thiazole-4-carboxamide;dihydrochloride?
The InChIKey is SKDTUDCLILVIPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3OS.2ClH/c1-12(2)13-3-5-14(6-4-13)20-23-18(11-25-20)19(24)22-17-9-15-7-8-16(10-17)21-15;;/h3-6,11-12,15-17,21H,7-10H2,1-2H3,(H,22,24);2*1H.
What are the key properties of N-(8-azabicyclo[3.2.1]octan-3-yl)-2-(4-propan-2-ylphenyl)-1,3-thiazole-4-carboxamide;dihydrochloride?
N-(8-azabicyclo[3.2.1]octan-3-yl)-2-(4-propan-2-ylphenyl)-1,3-thiazole-4-carboxamide;dihydrochloride has a molecular weight of 428.43 g/mol, XLogP of 4.79, 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-(4-propan-2-ylphenyl)-1,3-thiazole-4-carboxamide;dihydrochloride is sourced from PubChem (CID 119459288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).