3-[[4-(4-butylphenyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C23H26N2O3S — CID 3354812

IUPAC3-[[4-(4-butylphenyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCCCCc1ccc(-c2nc(NC(=O)C3C4C=CC(C4)C3C(=O)O)sc2C)cc1
InChIInChI=1S/C23H26N2O3S/c1-3-4-5-14-6-8-15(9-7-14)20-13(2)29-23(24-20)25-21(26)18-16-10-11-17(12-16)19(18)22(27)28/h6-11,16-19H,3-5,12H2,1-2H3,(H,27,28)(H,24,25,26)
InChIKeyVEUVAJJBHUDSHS-UHFFFAOYSA-N
MW410.54 g/mol
LogP4.92
Rot. Bonds7

About 3-[[4-(4-butylphenyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

3-[[4-(4-butylphenyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 3354812) has the molecular formula C23H26N2O3S and a molecular weight of 410.54 g/mol. Its IUPAC name is 3-[[4-(4-butylphenyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-[[4-(4-butylphenyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID3354812
Molecular FormulaC23H26N2O3S
Molecular Weight410.54 g/mol
Exact Mass410.17
IUPAC Name3-[[4-(4-butylphenyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCCCCc1ccc(-c2nc(NC(=O)C3C4C=CC(C4)C3C(=O)O)sc2C)cc1
InChIInChI=1S/C23H26N2O3S/c1-3-4-5-14-6-8-15(9-7-14)20-13(2)29-23(24-20)25-21(26)18-16-10-11-17(12-16)19(18)22(27)28/h6-11,16-19H,3-5,12H2,1-2H3,(H,27,28)(H,24,25,26)
InChIKeyVEUVAJJBHUDSHS-UHFFFAOYSA-N
XLogP4.92
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1R,2S,3R,4S)-3-[[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 51417002
(1R,2R,3R,4R)-3-[[5-methyl-4-(4-propylphenyl)-1,3-thiazol-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 100690098
(1R,2S,3S,4S)-3-[[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11916163
trans-(1S,2S)-2-[[5-methyl-4-(4-propylphenyl)-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 1231767
(1R,2S,3R,4R)-3-[(5-ethyl-4-phenyl-1,3-thiazol-2-yl)carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 98300704
2-(methylamino)-N-[5-methyl-4-(4-propylphenyl)-1,3-thiazol-2-yl]acetamide
CID 119681848
(1R,2S,3S,4R)-3-[[5-methyl-4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 124718516
(1S,2S,3S,4R)-3-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 7406029
3-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 2931739
N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]pentanamide
CID 19172938
N-[5-methyl-4-(4-propylphenyl)-1,3-thiazol-2-yl]-1-methylsulfonylpiperidine-4-carboxamide
CID 17442649
(1S,2R,3R,4S)-3-[[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 98370273

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-butylphenyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3-[[4-(4-butylphenyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 3354812) is 3-[[4-(4-butylphenyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-[[4-(4-butylphenyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-[[4-(4-butylphenyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is CCCCc1ccc(-c2nc(NC(=O)C3C4C=CC(C4)C3C(=O)O)sc2C)cc1.
What is the InChIKey of 3-[[4-(4-butylphenyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is VEUVAJJBHUDSHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O3S/c1-3-4-5-14-6-8-15(9-7-14)20-13(2)29-23(24-20)25-21(26)18-16-10-11-17(12-16)19(18)22(27)28/h6-11,16-19H,3-5,12H2,1-2H3,(H,27,28)(H,24,25,26).
What are the key properties of 3-[[4-(4-butylphenyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-[[4-(4-butylphenyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 410.54 g/mol, XLogP of 4.92, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-butylphenyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 3354812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).