3-[[5-methyl-4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

C22H26N2O4S — CID 4154397

IUPAC3-[[5-methyl-4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCc1sc(NC(=O)C2C3CCC(O3)C2C(=O)O)nc1-c1ccc(CC(C)C)cc1
InChIInChI=1S/C22H26N2O4S/c1-11(2)10-13-4-6-14(7-5-13)19-12(3)29-22(23-19)24-20(25)17-15-8-9-16(28-15)18(17)21(26)27/h4-7,11,15-18H,8-10H2,1-3H3,(H,26,27)(H,23,24,25)
InChIKeyCQYDCHQUTBKLOI-UHFFFAOYSA-N
MW414.53 g/mol
LogP4.13
Rot. Bonds6

About 3-[[5-methyl-4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

3-[[5-methyl-4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 4154397) has the molecular formula C22H26N2O4S and a molecular weight of 414.53 g/mol. Its IUPAC name is 3-[[5-methyl-4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name3-[[5-methyl-4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID4154397
Molecular FormulaC22H26N2O4S
Molecular Weight414.53 g/mol
Exact Mass414.16
IUPAC Name3-[[5-methyl-4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCc1sc(NC(=O)C2C3CCC(O3)C2C(=O)O)nc1-c1ccc(CC(C)C)cc1
InChIInChI=1S/C22H26N2O4S/c1-11(2)10-13-4-6-14(7-5-13)19-12(3)29-22(23-19)24-20(25)17-15-8-9-16(28-15)18(17)21(26)27/h4-7,11,15-18H,8-10H2,1-3H3,(H,26,27)(H,23,24,25)
InChIKeyCQYDCHQUTBKLOI-UHFFFAOYSA-N
XLogP4.13
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-methyl-4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 3-[[5-methyl-4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (CID 4154397) is 3-[[5-methyl-4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 3-[[5-methyl-4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 3-[[5-methyl-4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is Cc1sc(NC(=O)C2C3CCC(O3)C2C(=O)O)nc1-c1ccc(CC(C)C)cc1.
What is the InChIKey of 3-[[5-methyl-4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is CQYDCHQUTBKLOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4S/c1-11(2)10-13-4-6-14(7-5-13)19-12(3)29-22(23-19)24-20(25)17-15-8-9-16(28-15)18(17)21(26)27/h4-7,11,15-18H,8-10H2,1-3H3,(H,26,27)(H,23,24,25).
What are the key properties of 3-[[5-methyl-4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
3-[[5-methyl-4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 414.53 g/mol, XLogP of 4.13, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-methyl-4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 4154397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).