(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

C21H24N2O4S — CID 100690098

IUPAC(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
SMILESCCCc1ccc(-c2nc(NC(=O)[C@@H]3[C@@H](C(=O)O)[C@H]4CC[C@H]3O4)sc2C)cc1
InChIInChI=1S/C21H24N2O4S/c1-3-4-12-5-7-13(8-6-12)18-11(2)28-21(22-18)23-19(24)16-14-9-10-15(27-14)17(16)20(25)26/h5-8,14-17H,3-4,9-10H2,1-2H3,(H,25,26)(H,22,23,24)/t14-,15-,16+,17+/m1/s1
InChIKeyCXUDFBFMYVQCIC-NCOADZHNSA-N
MW400.50 g/mol
LogP3.89
Rot. Bonds6

About (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

(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 (PubChem CID 100690098) has the molecular formula C21H24N2O4S and a molecular weight of 400.50 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID100690098
Molecular FormulaC21H24N2O4S
Molecular Weight400.50 g/mol
Exact Mass400.15
IUPAC Name(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
SMILESCCCc1ccc(-c2nc(NC(=O)[C@@H]3[C@@H](C(=O)O)[C@H]4CC[C@H]3O4)sc2C)cc1
InChIInChI=1S/C21H24N2O4S/c1-3-4-12-5-7-13(8-6-12)18-11(2)28-21(22-18)23-19(24)16-14-9-10-15(27-14)17(16)20(25)26/h5-8,14-17H,3-4,9-10H2,1-2H3,(H,25,26)(H,22,23,24)/t14-,15-,16+,17+/m1/s1
InChIKeyCXUDFBFMYVQCIC-NCOADZHNSA-N
XLogP3.89
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(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,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
trans-(1S,2S)-2-[[5-methyl-4-(4-propylphenyl)-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 1231767
3-[[4-(4-butylphenyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 3354812
2-(methylamino)-N-[5-methyl-4-(4-propylphenyl)-1,3-thiazol-2-yl]acetamide
CID 119681848
N-[5-methyl-4-(4-propylphenyl)-1,3-thiazol-2-yl]-1-methylsulfonylpiperidine-4-carboxamide
CID 17442649
1-(furan-2-carbonyl)-N-[5-methyl-4-(4-propylphenyl)-1,3-thiazol-2-yl]piperidine-4-carboxamide
CID 46662231
(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
(2S)-N-[5-methyl-4-(4-propylphenyl)-1,3-thiazol-2-yl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 2475120
N-[5-methyl-4-(4-propylphenyl)-1,3-thiazol-2-yl]formamide
CID 173175208
(1R,2R,3S,4S)-3-[[4-(5-methylthiophen-2-yl)-1,3-thiazol-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 27519790

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCc1ccc(-c2nc(NC(=O)[C@@H]3[C@@H](C(=O)O)[C@H]4CC[C@H]3O4)sc2C)cc1.
What is the InChIKey of (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?
The InChIKey is CXUDFBFMYVQCIC-NCOADZHNSA-N. The full InChI is InChI=1S/C21H24N2O4S/c1-3-4-12-5-7-13(8-6-12)18-11(2)28-21(22-18)23-19(24)16-14-9-10-15(27-14)17(16)20(25)26/h5-8,14-17H,3-4,9-10H2,1-2H3,(H,25,26)(H,22,23,24)/t14-,15-,16+,17+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 400.50 g/mol, XLogP of 3.89, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 100690098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).