3-[[4-[2-(1-adamantyl)ethyl]-2-cyclohexyl-1,3-thiazole-5-carbonyl]amino]benzoic acid

C29H36N2O3S — CID 18405708

IUPAC3-[[4-[2-(1-adamantyl)ethyl]-2-cyclohexyl-1,3-thiazole-5-carbonyl]amino]benzoic acid
SMILESO=C(O)c1cccc(NC(=O)c2sc(C3CCCCC3)nc2CCC23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C29H36N2O3S/c32-26(30-23-8-4-7-22(14-23)28(33)34)25-24(31-27(35-25)21-5-2-1-3-6-21)9-10-29-15-18-11-19(16-29)13-20(12-18)17-29/h4,7-8,14,18-21H,1-3,5-6,9-13,15-17H2,(H,30,32)(H,33,34)
InChIKeySIPCUPYFJZOZER-UHFFFAOYSA-N
MW492.69 g/mol
LogP7.29
Rot. Bonds7

About 3-[[4-[2-(1-adamantyl)ethyl]-2-cyclohexyl-1,3-thiazole-5-carbonyl]amino]benzoic acid

3-[[4-[2-(1-adamantyl)ethyl]-2-cyclohexyl-1,3-thiazole-5-carbonyl]amino]benzoic acid (PubChem CID 18405708) has the molecular formula C29H36N2O3S and a molecular weight of 492.69 g/mol. Its IUPAC name is 3-[[4-[2-(1-adamantyl)ethyl]-2-cyclohexyl-1,3-thiazole-5-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[4-[2-(1-adamantyl)ethyl]-2-cyclohexyl-1,3-thiazole-5-carbonyl]amino]benzoic acid
PubChem CID18405708
Molecular FormulaC29H36N2O3S
Molecular Weight492.69 g/mol
Exact Mass492.24
IUPAC Name3-[[4-[2-(1-adamantyl)ethyl]-2-cyclohexyl-1,3-thiazole-5-carbonyl]amino]benzoic acid
SMILESO=C(O)c1cccc(NC(=O)c2sc(C3CCCCC3)nc2CCC23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C29H36N2O3S/c32-26(30-23-8-4-7-22(14-23)28(33)34)25-24(31-27(35-25)21-5-2-1-3-6-21)9-10-29-15-18-11-19(16-29)13-20(12-18)17-29/h4,7-8,14,18-21H,1-3,5-6,9-13,15-17H2,(H,30,32)(H,33,34)
InChIKeySIPCUPYFJZOZER-UHFFFAOYSA-N
XLogP7.29
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.69
LogP ≤ 57.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-(1-adamantyl)ethyl]-2-cyclohexyl-1,3-thiazole-5-carbonyl]amino]benzoic acid?
The IUPAC name of 3-[[4-[2-(1-adamantyl)ethyl]-2-cyclohexyl-1,3-thiazole-5-carbonyl]amino]benzoic acid (CID 18405708) is 3-[[4-[2-(1-adamantyl)ethyl]-2-cyclohexyl-1,3-thiazole-5-carbonyl]amino]benzoic acid.
What is the SMILES notation for 3-[[4-[2-(1-adamantyl)ethyl]-2-cyclohexyl-1,3-thiazole-5-carbonyl]amino]benzoic acid?
The canonical SMILES for 3-[[4-[2-(1-adamantyl)ethyl]-2-cyclohexyl-1,3-thiazole-5-carbonyl]amino]benzoic acid is O=C(O)c1cccc(NC(=O)c2sc(C3CCCCC3)nc2CCC23CC4CC(CC(C4)C2)C3)c1.
What is the InChIKey of 3-[[4-[2-(1-adamantyl)ethyl]-2-cyclohexyl-1,3-thiazole-5-carbonyl]amino]benzoic acid?
The InChIKey is SIPCUPYFJZOZER-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N2O3S/c32-26(30-23-8-4-7-22(14-23)28(33)34)25-24(31-27(35-25)21-5-2-1-3-6-21)9-10-29-15-18-11-19(16-29)13-20(12-18)17-29/h4,7-8,14,18-21H,1-3,5-6,9-13,15-17H2,(H,30,32)(H,33,34).
What are the key properties of 3-[[4-[2-(1-adamantyl)ethyl]-2-cyclohexyl-1,3-thiazole-5-carbonyl]amino]benzoic acid?
3-[[4-[2-(1-adamantyl)ethyl]-2-cyclohexyl-1,3-thiazole-5-carbonyl]amino]benzoic acid has a molecular weight of 492.69 g/mol, XLogP of 7.29, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[2-(1-adamantyl)ethyl]-2-cyclohexyl-1,3-thiazole-5-carbonyl]amino]benzoic acid is sourced from PubChem (CID 18405708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).