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

C21H24N4O3S — CID 24993093

IUPAC4-[5-(4-morpholin-4-ylcyclohexyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylic acid
SMILESO=C(O)c1nc(-c2c[nH]c3ncc(C4CCC(N5CCOCC5)CC4)cc23)cs1
InChIInChI=1S/C21H24N4O3S/c26-21(27)20-24-18(12-29-20)17-11-23-19-16(17)9-14(10-22-19)13-1-3-15(4-2-13)25-5-7-28-8-6-25/h9-13,15H,1-8H2,(H,22,23)(H,26,27)
InChIKeyRLDGNNBAAOJEBF-UHFFFAOYSA-N
MW412.52 g/mol
LogP3.74
Rot. Bonds4

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

4-[5-(4-morpholin-4-ylcyclohexyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylic acid (PubChem CID 24993093) has the molecular formula C21H24N4O3S and a molecular weight of 412.52 g/mol. Its IUPAC name is 4-[5-(4-morpholin-4-ylcyclohexyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylic acid.

Molecular Properties

Compound Name4-[5-(4-morpholin-4-ylcyclohexyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylic acid
PubChem CID24993093
Molecular FormulaC21H24N4O3S
Molecular Weight412.52 g/mol
Exact Mass412.16
IUPAC Name4-[5-(4-morpholin-4-ylcyclohexyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylic acid
SMILESO=C(O)c1nc(-c2c[nH]c3ncc(C4CCC(N5CCOCC5)CC4)cc23)cs1
InChIInChI=1S/C21H24N4O3S/c26-21(27)20-24-18(12-29-20)17-11-23-19-16(17)9-14(10-22-19)13-1-3-15(4-2-13)25-5-7-28-8-6-25/h9-13,15H,1-8H2,(H,22,23)(H,26,27)
InChIKeyRLDGNNBAAOJEBF-UHFFFAOYSA-N
XLogP3.74
TPSA91.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-morpholin-4-ylcyclohexyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylic acid?
The IUPAC name of 4-[5-(4-morpholin-4-ylcyclohexyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylic acid (CID 24993093) is 4-[5-(4-morpholin-4-ylcyclohexyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylic acid.
What is the SMILES notation for 4-[5-(4-morpholin-4-ylcyclohexyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylic acid?
The canonical SMILES for 4-[5-(4-morpholin-4-ylcyclohexyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylic acid is O=C(O)c1nc(-c2c[nH]c3ncc(C4CCC(N5CCOCC5)CC4)cc23)cs1.
What is the InChIKey of 4-[5-(4-morpholin-4-ylcyclohexyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylic acid?
The InChIKey is RLDGNNBAAOJEBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3S/c26-21(27)20-24-18(12-29-20)17-11-23-19-16(17)9-14(10-22-19)13-1-3-15(4-2-13)25-5-7-28-8-6-25/h9-13,15H,1-8H2,(H,22,23)(H,26,27).
What are the key properties of 4-[5-(4-morpholin-4-ylcyclohexyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylic acid?
4-[5-(4-morpholin-4-ylcyclohexyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylic acid has a molecular weight of 412.52 g/mol, XLogP of 3.74, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-morpholin-4-ylcyclohexyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylic acid is sourced from PubChem (CID 24993093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).