3-[[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid

C22H26N2O3S — CID 4154181

IUPAC3-[[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCC(C)Cc1ccc(-c2csc(NC(=O)C3C4CCC(C4)C3C(=O)O)n2)cc1
InChIInChI=1S/C22H26N2O3S/c1-12(2)9-13-3-5-14(6-4-13)17-11-28-22(23-17)24-20(25)18-15-7-8-16(10-15)19(18)21(26)27/h3-6,11-12,15-16,18-19H,7-10H2,1-2H3,(H,26,27)(H,23,24,25)
InChIKeySYMHCTPDXDKNHO-UHFFFAOYSA-N
MW398.53 g/mol
LogP4.69
Rot. Bonds6

About 3-[[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid

3-[[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 4154181) has the molecular formula C22H26N2O3S and a molecular weight of 398.53 g/mol. Its IUPAC name is 3-[[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name3-[[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID4154181
Molecular FormulaC22H26N2O3S
Molecular Weight398.53 g/mol
Exact Mass398.17
IUPAC Name3-[[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCC(C)Cc1ccc(-c2csc(NC(=O)C3C4CCC(C4)C3C(=O)O)n2)cc1
InChIInChI=1S/C22H26N2O3S/c1-12(2)9-13-3-5-14(6-4-13)17-11-28-22(23-17)24-20(25)18-15-7-8-16(10-15)19(18)21(26)27/h3-6,11-12,15-16,18-19H,7-10H2,1-2H3,(H,26,27)(H,23,24,25)
InChIKeySYMHCTPDXDKNHO-UHFFFAOYSA-N
XLogP4.69
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 3-[[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid (CID 4154181) is 3-[[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 3-[[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 3-[[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid is CC(C)Cc1ccc(-c2csc(NC(=O)C3C4CCC(C4)C3C(=O)O)n2)cc1.
What is the InChIKey of 3-[[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is SYMHCTPDXDKNHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O3S/c1-12(2)9-13-3-5-14(6-4-13)17-11-28-22(23-17)24-20(25)18-15-7-8-16(10-15)19(18)21(26)27/h3-6,11-12,15-16,18-19H,7-10H2,1-2H3,(H,26,27)(H,23,24,25).
What are the key properties of 3-[[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
3-[[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 398.53 g/mol, XLogP of 4.69, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 4154181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).