4-(5-cyclohexyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole-2-carboxylic acid

C17H17N3O2S — CID 24992111

IUPAC4-(5-cyclohexyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole-2-carboxylic acid
SMILESO=C(O)c1nc(-c2c[nH]c3ncc(C4CCCCC4)cc23)cs1
InChIInChI=1S/C17H17N3O2S/c21-17(22)16-20-14(9-23-16)13-8-19-15-12(13)6-11(7-18-15)10-4-2-1-3-5-10/h6-10H,1-5H2,(H,18,19)(H,21,22)
InChIKeyOYOOTHMMMGUSHH-UHFFFAOYSA-N
MW327.41 g/mol
LogP4.43
Rot. Bonds3

About 4-(5-cyclohexyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole-2-carboxylic acid

4-(5-cyclohexyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole-2-carboxylic acid (PubChem CID 24992111) has the molecular formula C17H17N3O2S and a molecular weight of 327.41 g/mol. Its IUPAC name is 4-(5-cyclohexyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole-2-carboxylic acid.

Molecular Properties

Compound Name4-(5-cyclohexyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole-2-carboxylic acid
PubChem CID24992111
Molecular FormulaC17H17N3O2S
Molecular Weight327.41 g/mol
Exact Mass327.10
IUPAC Name4-(5-cyclohexyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole-2-carboxylic acid
SMILESO=C(O)c1nc(-c2c[nH]c3ncc(C4CCCCC4)cc23)cs1
InChIInChI=1S/C17H17N3O2S/c21-17(22)16-20-14(9-23-16)13-8-19-15-12(13)6-11(7-18-15)10-4-2-1-3-5-10/h6-10H,1-5H2,(H,18,19)(H,21,22)
InChIKeyOYOOTHMMMGUSHH-UHFFFAOYSA-N
XLogP4.43
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(5-cyclohexyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole-2-carboxylic acid?
The IUPAC name of 4-(5-cyclohexyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole-2-carboxylic acid (CID 24992111) is 4-(5-cyclohexyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole-2-carboxylic acid.
What is the SMILES notation for 4-(5-cyclohexyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole-2-carboxylic acid?
The canonical SMILES for 4-(5-cyclohexyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole-2-carboxylic acid is O=C(O)c1nc(-c2c[nH]c3ncc(C4CCCCC4)cc23)cs1.
What is the InChIKey of 4-(5-cyclohexyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole-2-carboxylic acid?
The InChIKey is OYOOTHMMMGUSHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2S/c21-17(22)16-20-14(9-23-16)13-8-19-15-12(13)6-11(7-18-15)10-4-2-1-3-5-10/h6-10H,1-5H2,(H,18,19)(H,21,22).
What are the key properties of 4-(5-cyclohexyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole-2-carboxylic acid?
4-(5-cyclohexyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole-2-carboxylic acid has a molecular weight of 327.41 g/mol, XLogP of 4.43, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-cyclohexyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole-2-carboxylic acid is sourced from PubChem (CID 24992111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).