2-(1-methylpiperidin-4-yl)-4-[5-(2-methylpropyl)-1-sulfanylpyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole

C20H26N4S2 — CID 70930299

IUPAC2-(1-methylpiperidin-4-yl)-4-[5-(2-methylpropyl)-1-sulfanylpyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole
SMILESCC(C)Cc1cnc2c(c1)c(-c1csc(C3CCN(C)CC3)n1)cn2S
InChIInChI=1S/C20H26N4S2/c1-13(2)8-14-9-16-17(11-24(25)19(16)21-10-14)18-12-26-20(22-18)15-4-6-23(3)7-5-15/h9-13,15,25H,4-8H2,1-3H3
InChIKeyZXZRRSKPUIXKKY-UHFFFAOYSA-N
MW386.59 g/mol
LogP4.86
Rot. Bonds4

About 2-(1-methylpiperidin-4-yl)-4-[5-(2-methylpropyl)-1-sulfanylpyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole

2-(1-methylpiperidin-4-yl)-4-[5-(2-methylpropyl)-1-sulfanylpyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole (PubChem CID 70930299) has the molecular formula C20H26N4S2 and a molecular weight of 386.59 g/mol. Its IUPAC name is 2-(1-methylpiperidin-4-yl)-4-[5-(2-methylpropyl)-1-sulfanylpyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole.

Molecular Properties

Compound Name2-(1-methylpiperidin-4-yl)-4-[5-(2-methylpropyl)-1-sulfanylpyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole
PubChem CID70930299
Molecular FormulaC20H26N4S2
Molecular Weight386.59 g/mol
Exact Mass386.16
IUPAC Name2-(1-methylpiperidin-4-yl)-4-[5-(2-methylpropyl)-1-sulfanylpyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole
SMILESCC(C)Cc1cnc2c(c1)c(-c1csc(C3CCN(C)CC3)n1)cn2S
InChIInChI=1S/C20H26N4S2/c1-13(2)8-14-9-16-17(11-24(25)19(16)21-10-14)18-12-26-20(22-18)15-4-6-23(3)7-5-15/h9-13,15,25H,4-8H2,1-3H3
InChIKeyZXZRRSKPUIXKKY-UHFFFAOYSA-N
XLogP4.86
TPSA33.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.59
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-methylpiperidin-4-yl)-4-[5-(2-methylpropyl)-1-sulfanylpyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole?
The IUPAC name of 2-(1-methylpiperidin-4-yl)-4-[5-(2-methylpropyl)-1-sulfanylpyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole (CID 70930299) is 2-(1-methylpiperidin-4-yl)-4-[5-(2-methylpropyl)-1-sulfanylpyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole.
What is the SMILES notation for 2-(1-methylpiperidin-4-yl)-4-[5-(2-methylpropyl)-1-sulfanylpyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole?
The canonical SMILES for 2-(1-methylpiperidin-4-yl)-4-[5-(2-methylpropyl)-1-sulfanylpyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole is CC(C)Cc1cnc2c(c1)c(-c1csc(C3CCN(C)CC3)n1)cn2S.
What is the InChIKey of 2-(1-methylpiperidin-4-yl)-4-[5-(2-methylpropyl)-1-sulfanylpyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole?
The InChIKey is ZXZRRSKPUIXKKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4S2/c1-13(2)8-14-9-16-17(11-24(25)19(16)21-10-14)18-12-26-20(22-18)15-4-6-23(3)7-5-15/h9-13,15,25H,4-8H2,1-3H3.
What are the key properties of 2-(1-methylpiperidin-4-yl)-4-[5-(2-methylpropyl)-1-sulfanylpyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole?
2-(1-methylpiperidin-4-yl)-4-[5-(2-methylpropyl)-1-sulfanylpyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole has a molecular weight of 386.59 g/mol, XLogP of 4.86, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylpiperidin-4-yl)-4-[5-(2-methylpropyl)-1-sulfanylpyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole is sourced from PubChem (CID 70930299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).