N-(8-azabicyclo[3.2.1]octan-3-yl)-2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide;dihydrochloride

C20H27Cl2N3O3S — CID 119458090

IUPACN-(8-azabicyclo[3.2.1]octan-3-yl)-2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide;dihydrochloride
SMILESCOc1ccc(-c2nc(C)c(C(=O)NC3CC4CCC(C3)N4)s2)cc1OC.Cl.Cl
InChIInChI=1S/C20H25N3O3S.2ClH/c1-11-18(19(24)23-15-9-13-5-6-14(10-15)22-13)27-20(21-11)12-4-7-16(25-2)17(8-12)26-3;;/h4,7-8,13-15,22H,5-6,9-10H2,1-3H3,(H,23,24);2*1H
InChIKeyHBMYQUVWBGKLPW-UHFFFAOYSA-N
MW460.43 g/mol
LogP3.99
Rot. Bonds5

About N-(8-azabicyclo[3.2.1]octan-3-yl)-2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide;dihydrochloride

N-(8-azabicyclo[3.2.1]octan-3-yl)-2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide;dihydrochloride (PubChem CID 119458090) has the molecular formula C20H27Cl2N3O3S and a molecular weight of 460.43 g/mol. Its IUPAC name is N-(8-azabicyclo[3.2.1]octan-3-yl)-2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide;dihydrochloride.

Molecular Properties

Compound NameN-(8-azabicyclo[3.2.1]octan-3-yl)-2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide;dihydrochloride
PubChem CID119458090
Molecular FormulaC20H27Cl2N3O3S
Molecular Weight460.43 g/mol
Exact Mass459.12
IUPAC NameN-(8-azabicyclo[3.2.1]octan-3-yl)-2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide;dihydrochloride
SMILESCOc1ccc(-c2nc(C)c(C(=O)NC3CC4CCC(C3)N4)s2)cc1OC.Cl.Cl
InChIInChI=1S/C20H25N3O3S.2ClH/c1-11-18(19(24)23-15-9-13-5-6-14(10-15)22-13)27-20(21-11)12-4-7-16(25-2)17(8-12)26-3;;/h4,7-8,13-15,22H,5-6,9-10H2,1-3H3,(H,23,24);2*1H
InChIKeyHBMYQUVWBGKLPW-UHFFFAOYSA-N
XLogP3.99
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.43
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3,4-dimethoxyphenyl)-4-methyl-N-pyrrolidin-3-yl-1,3-thiazole-5-carboxamide
CID 119452667
2-(3,4-dimethoxyphenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-4-methyl-1,3-thiazole-5-carboxamide
CID 42534442
N-(1-amino-2-cyclopropylpropan-2-yl)-2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide;dihydrochloride
CID 119574705
2-(3,4-dimethoxyphenyl)-4-methyl-N-(2-pyrrolidin-3-ylethyl)-1,3-thiazole-5-carboxamide
CID 119536560
N-(3-acetamido-4-methoxyphenyl)-2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 24666779
N-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-2-(3,4,5-trimethoxyphenyl)-1,3-thiazole-5-carboxamide
CID 42570988
5-[[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]pentanoic acid
CID 119234990
2-(3,4-dimethoxyphenyl)-4-methyl-N-[2-oxo-2-(propylamino)ethyl]-1,3-thiazole-5-carboxamide
CID 9092442
N-(8-azabicyclo[3.2.1]octan-3-yl)-4,5-dimethoxy-2-methylbenzamide;hydrochloride
CID 119458491
N-(8-azabicyclo[3.2.1]octan-3-yl)-2,4,5-trimethoxybenzamide;hydrochloride
CID 119457267
2-(3,4-dimethoxyphenyl)-4-methyl-N-(1,3,5-trimethylpyrazol-4-yl)-1,3-thiazole-5-carboxamide
CID 24655008
methyl 5-[[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]thiophene-2-carboxylate
CID 24509331

Frequently Asked Questions

What is the IUPAC name of N-(8-azabicyclo[3.2.1]octan-3-yl)-2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide;dihydrochloride?
The IUPAC name of N-(8-azabicyclo[3.2.1]octan-3-yl)-2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide;dihydrochloride (CID 119458090) is N-(8-azabicyclo[3.2.1]octan-3-yl)-2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide;dihydrochloride.
What is the SMILES notation for N-(8-azabicyclo[3.2.1]octan-3-yl)-2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide;dihydrochloride?
The canonical SMILES for N-(8-azabicyclo[3.2.1]octan-3-yl)-2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide;dihydrochloride is COc1ccc(-c2nc(C)c(C(=O)NC3CC4CCC(C3)N4)s2)cc1OC.Cl.Cl.
What is the InChIKey of N-(8-azabicyclo[3.2.1]octan-3-yl)-2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide;dihydrochloride?
The InChIKey is HBMYQUVWBGKLPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3S.2ClH/c1-11-18(19(24)23-15-9-13-5-6-14(10-15)22-13)27-20(21-11)12-4-7-16(25-2)17(8-12)26-3;;/h4,7-8,13-15,22H,5-6,9-10H2,1-3H3,(H,23,24);2*1H.
What are the key properties of N-(8-azabicyclo[3.2.1]octan-3-yl)-2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide;dihydrochloride?
N-(8-azabicyclo[3.2.1]octan-3-yl)-2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide;dihydrochloride has a molecular weight of 460.43 g/mol, XLogP of 3.99, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(8-azabicyclo[3.2.1]octan-3-yl)-2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide;dihydrochloride is sourced from PubChem (CID 119458090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).