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

C22H28N4S — CID 24992116

IUPAC4-(5-cyclohexyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-(1-methylpiperidin-4-yl)-1,3-thiazole
SMILESCN1CCC(c2nc(-c3c[nH]c4ncc(C5CCCCC5)cc34)cs2)CC1
InChIInChI=1S/C22H28N4S/c1-26-9-7-16(8-10-26)22-25-20(14-27-22)19-13-24-21-18(19)11-17(12-23-21)15-5-3-2-4-6-15/h11-16H,2-10H2,1H3,(H,23,24)
InChIKeyPYEPTAMDUSFKNI-UHFFFAOYSA-N
MW380.56 g/mol
LogP5.54
Rot. Bonds3

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

4-(5-cyclohexyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-(1-methylpiperidin-4-yl)-1,3-thiazole (PubChem CID 24992116) has the molecular formula C22H28N4S and a molecular weight of 380.56 g/mol. Its IUPAC name is 4-(5-cyclohexyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-(1-methylpiperidin-4-yl)-1,3-thiazole.

Molecular Properties

Compound Name4-(5-cyclohexyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-(1-methylpiperidin-4-yl)-1,3-thiazole
PubChem CID24992116
Molecular FormulaC22H28N4S
Molecular Weight380.56 g/mol
Exact Mass380.20
IUPAC Name4-(5-cyclohexyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-(1-methylpiperidin-4-yl)-1,3-thiazole
SMILESCN1CCC(c2nc(-c3c[nH]c4ncc(C5CCCCC5)cc34)cs2)CC1
InChIInChI=1S/C22H28N4S/c1-26-9-7-16(8-10-26)22-25-20(14-27-22)19-13-24-21-18(19)11-17(12-23-21)15-5-3-2-4-6-15/h11-16H,2-10H2,1H3,(H,23,24)
InChIKeyPYEPTAMDUSFKNI-UHFFFAOYSA-N
XLogP5.54
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.56
LogP ≤ 55.54
H-Bond Donors ≤ 51
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)-2-(1-methylpiperidin-4-yl)-1,3-thiazole?
The IUPAC name of 4-(5-cyclohexyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-(1-methylpiperidin-4-yl)-1,3-thiazole (CID 24992116) is 4-(5-cyclohexyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-(1-methylpiperidin-4-yl)-1,3-thiazole.
What is the SMILES notation for 4-(5-cyclohexyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-(1-methylpiperidin-4-yl)-1,3-thiazole?
The canonical SMILES for 4-(5-cyclohexyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-(1-methylpiperidin-4-yl)-1,3-thiazole is CN1CCC(c2nc(-c3c[nH]c4ncc(C5CCCCC5)cc34)cs2)CC1.
What is the InChIKey of 4-(5-cyclohexyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-(1-methylpiperidin-4-yl)-1,3-thiazole?
The InChIKey is PYEPTAMDUSFKNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4S/c1-26-9-7-16(8-10-26)22-25-20(14-27-22)19-13-24-21-18(19)11-17(12-23-21)15-5-3-2-4-6-15/h11-16H,2-10H2,1H3,(H,23,24).
What are the key properties of 4-(5-cyclohexyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-(1-methylpiperidin-4-yl)-1,3-thiazole?
4-(5-cyclohexyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-(1-methylpiperidin-4-yl)-1,3-thiazole has a molecular weight of 380.56 g/mol, XLogP of 5.54, 3 rotatable bonds, 1 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)-2-(1-methylpiperidin-4-yl)-1,3-thiazole is sourced from PubChem (CID 24992116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).