N-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetamide

C21H24N2O3S — CID 98226678

IUPACN-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetamide
SMILESCOc1ccc(-c2nc(CC(=O)NC[C@H]3C[C@H]4C=C[C@H]3C4)cs2)cc1OC
InChIInChI=1S/C21H24N2O3S/c1-25-18-6-5-15(9-19(18)26-2)21-23-17(12-27-21)10-20(24)22-11-16-8-13-3-4-14(16)7-13/h3-6,9,12-14,16H,7-8,10-11H2,1-2H3,(H,22,24)/t13-,14-,16+/m0/s1
InChIKeyGJCIGNXQKSICTH-OFQRWUPVSA-N
MW384.50 g/mol
LogP3.70
Rot. Bonds7

About N-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetamide

N-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetamide (PubChem CID 98226678) has the molecular formula C21H24N2O3S and a molecular weight of 384.50 g/mol. Its IUPAC name is N-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetamide.

Molecular Properties

Compound NameN-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetamide
PubChem CID98226678
Molecular FormulaC21H24N2O3S
Molecular Weight384.50 g/mol
Exact Mass384.15
IUPAC NameN-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetamide
SMILESCOc1ccc(-c2nc(CC(=O)NC[C@H]3C[C@H]4C=C[C@H]3C4)cs2)cc1OC
InChIInChI=1S/C21H24N2O3S/c1-25-18-6-5-15(9-19(18)26-2)21-23-17(12-27-21)10-20(24)22-11-16-8-13-3-4-14(16)7-13/h3-6,9,12-14,16H,7-8,10-11H2,1-2H3,(H,22,24)/t13-,14-,16+/m0/s1
InChIKeyGJCIGNXQKSICTH-OFQRWUPVSA-N
XLogP3.70
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetamide
CID 8713252
N-cyclohexyl-2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetamide
CID 4823194
N-(2-amino-2-ethylbutyl)-2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetamide;dihydrochloride
CID 119642682
2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-N-[(2-methylphenyl)methyl]acetamide
CID 46807296
N-[(2,3-dimethoxyphenyl)methyl]-2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetamide
CID 55583357
2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-N-(2-methylpiperidin-4-yl)acetamide
CID 120601835
2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-N-(4-hydroxycyclohexyl)acetamide
CID 78767639
2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-N-(2-methylpiperidin-4-yl)acetamide;dihydrochloride
CID 120601834
N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-2-(2-pyrrol-1-yl-1,3-thiazol-4-yl)acetamide
CID 56762560
2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide
CID 40789617
2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 8001192
2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-N-[4-(4-methylphenoxy)butyl]acetamide
CID 55799785

Frequently Asked Questions

What is the IUPAC name of N-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetamide?
The IUPAC name of N-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetamide (CID 98226678) is N-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetamide.
What is the SMILES notation for N-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetamide?
The canonical SMILES for N-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetamide is COc1ccc(-c2nc(CC(=O)NC[C@H]3C[C@H]4C=C[C@H]3C4)cs2)cc1OC.
What is the InChIKey of N-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetamide?
The InChIKey is GJCIGNXQKSICTH-OFQRWUPVSA-N. The full InChI is InChI=1S/C21H24N2O3S/c1-25-18-6-5-15(9-19(18)26-2)21-23-17(12-27-21)10-20(24)22-11-16-8-13-3-4-14(16)7-13/h3-6,9,12-14,16H,7-8,10-11H2,1-2H3,(H,22,24)/t13-,14-,16+/m0/s1.
What are the key properties of N-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetamide?
N-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetamide has a molecular weight of 384.50 g/mol, XLogP of 3.70, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetamide is sourced from PubChem (CID 98226678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).