(1R,2R,4S)-7-(2-benzyl-1,3-thiazole-4-carbonyl)-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid

C20H22N2O3S — CID 146039170

IUPAC(1R,2R,4S)-7-(2-benzyl-1,3-thiazole-4-carbonyl)-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCC[C@@]1(C(=O)O)C[C@@H]2CC[C@H]1N2C(=O)c1csc(Cc2ccccc2)n1
InChIInChI=1S/C20H22N2O3S/c1-2-20(19(24)25)11-14-8-9-16(20)22(14)18(23)15-12-26-17(21-15)10-13-6-4-3-5-7-13/h3-7,12,14,16H,2,8-11H2,1H3,(H,24,25)/t14-,16+,20+/m0/s1
InChIKeyJHVBONUQNPCZRM-YYFZDKIDSA-N
MW370.47 g/mol
LogP3.59
Rot. Bonds5

About (1R,2R,4S)-7-(2-benzyl-1,3-thiazole-4-carbonyl)-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid

(1R,2R,4S)-7-(2-benzyl-1,3-thiazole-4-carbonyl)-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 146039170) has the molecular formula C20H22N2O3S and a molecular weight of 370.47 g/mol. Its IUPAC name is (1R,2R,4S)-7-(2-benzyl-1,3-thiazole-4-carbonyl)-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,4S)-7-(2-benzyl-1,3-thiazole-4-carbonyl)-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID146039170
Molecular FormulaC20H22N2O3S
Molecular Weight370.47 g/mol
Exact Mass370.14
IUPAC Name(1R,2R,4S)-7-(2-benzyl-1,3-thiazole-4-carbonyl)-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCC[C@@]1(C(=O)O)C[C@@H]2CC[C@H]1N2C(=O)c1csc(Cc2ccccc2)n1
InChIInChI=1S/C20H22N2O3S/c1-2-20(19(24)25)11-14-8-9-16(20)22(14)18(23)15-12-26-17(21-15)10-13-6-4-3-5-7-13/h3-7,12,14,16H,2,8-11H2,1H3,(H,24,25)/t14-,16+,20+/m0/s1
InChIKeyJHVBONUQNPCZRM-YYFZDKIDSA-N
XLogP3.59
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1R,2R,4S)-2-benzyl-7-(thiophene-3-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 146043956
(1R,2R,4S)-7-(2,3-dichlorobenzoyl)-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 146041694
1-(2-benzyl-1,3-thiazole-4-carbonyl)-4-hydroxypiperidine-4-carboxylic acid
CID 56919195
(3R)-1-(2-benzyl-1,3-thiazole-4-carbonyl)-3-methylpyrrolidine-3-carboxylic acid
CID 124695817
2-benzyl-1,3-thiazole-4-carboxylic acid;ethane
CID 91419300
[(3R)-3-aminopyrrolidin-1-yl]-(2-benzyl-1,3-thiazol-4-yl)methanone
CID 119410019
(1R,2R,4S)-2-benzyl-7-[2-(2,6-dimethyl-4-pyridinyl)acetyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 146038858
(3aS,6aR)-2-(2-benzyl-1,3-thiazole-4-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683636
(1R,2R,4S)-7-(2,3-dimethoxybenzoyl)-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 146045368
[(3aR,6aR)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-(2-benzyl-1,3-thiazol-4-yl)methanone
CID 133114808
(1R,2R,4S)-2-ethyl-7-[5-(methoxymethyl)furan-2-carbonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 146039549
[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(2-benzyl-1,3-thiazol-4-yl)methanone
CID 94643513

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S)-7-(2-benzyl-1,3-thiazole-4-carbonyl)-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1R,2R,4S)-7-(2-benzyl-1,3-thiazole-4-carbonyl)-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid (CID 146039170) is (1R,2R,4S)-7-(2-benzyl-1,3-thiazole-4-carbonyl)-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1R,2R,4S)-7-(2-benzyl-1,3-thiazole-4-carbonyl)-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1R,2R,4S)-7-(2-benzyl-1,3-thiazole-4-carbonyl)-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid is CC[C@@]1(C(=O)O)C[C@@H]2CC[C@H]1N2C(=O)c1csc(Cc2ccccc2)n1.
What is the InChIKey of (1R,2R,4S)-7-(2-benzyl-1,3-thiazole-4-carbonyl)-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is JHVBONUQNPCZRM-YYFZDKIDSA-N. The full InChI is InChI=1S/C20H22N2O3S/c1-2-20(19(24)25)11-14-8-9-16(20)22(14)18(23)15-12-26-17(21-15)10-13-6-4-3-5-7-13/h3-7,12,14,16H,2,8-11H2,1H3,(H,24,25)/t14-,16+,20+/m0/s1.
What are the key properties of (1R,2R,4S)-7-(2-benzyl-1,3-thiazole-4-carbonyl)-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
(1R,2R,4S)-7-(2-benzyl-1,3-thiazole-4-carbonyl)-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 370.47 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S)-7-(2-benzyl-1,3-thiazole-4-carbonyl)-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 146039170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).