4-[1-(benzenesulfonyl)-5-(4-pyrrolidin-1-ylcyclohexyl)pyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpiperidin-4-yl)-1,3-thiazole

C32H39N5O2S2 — CID 59239693

IUPAC4-[1-(benzenesulfonyl)-5-(4-pyrrolidin-1-ylcyclohexyl)pyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpiperidin-4-yl)-1,3-thiazole
SMILESCN1CCC(c2nc(-c3cn(S(=O)(=O)c4ccccc4)c4ncc(C5CCC(N6CCCC6)CC5)cc34)cs2)CC1
InChIInChI=1S/C32H39N5O2S2/c1-35-17-13-24(14-18-35)32-34-30(22-40-32)29-21-37(41(38,39)27-7-3-2-4-8-27)31-28(29)19-25(20-33-31)23-9-11-26(12-10-23)36-15-5-6-16-36/h2-4,7-8,19-24,26H,5-6,9-18H2,1H3
InChIKeyWARYZZWCDXVJSW-UHFFFAOYSA-N
MW589.83 g/mol
LogP6.33
Rot. Bonds6

About 4-[1-(benzenesulfonyl)-5-(4-pyrrolidin-1-ylcyclohexyl)pyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpiperidin-4-yl)-1,3-thiazole

4-[1-(benzenesulfonyl)-5-(4-pyrrolidin-1-ylcyclohexyl)pyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpiperidin-4-yl)-1,3-thiazole (PubChem CID 59239693) has the molecular formula C32H39N5O2S2 and a molecular weight of 589.83 g/mol. Its IUPAC name is 4-[1-(benzenesulfonyl)-5-(4-pyrrolidin-1-ylcyclohexyl)pyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpiperidin-4-yl)-1,3-thiazole.

Molecular Properties

Compound Name4-[1-(benzenesulfonyl)-5-(4-pyrrolidin-1-ylcyclohexyl)pyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpiperidin-4-yl)-1,3-thiazole
PubChem CID59239693
Molecular FormulaC32H39N5O2S2
Molecular Weight589.83 g/mol
Exact Mass589.25
IUPAC Name4-[1-(benzenesulfonyl)-5-(4-pyrrolidin-1-ylcyclohexyl)pyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpiperidin-4-yl)-1,3-thiazole
SMILESCN1CCC(c2nc(-c3cn(S(=O)(=O)c4ccccc4)c4ncc(C5CCC(N6CCCC6)CC5)cc34)cs2)CC1
InChIInChI=1S/C32H39N5O2S2/c1-35-17-13-24(14-18-35)32-34-30(22-40-32)29-21-37(41(38,39)27-7-3-2-4-8-27)31-28(29)19-25(20-33-31)23-9-11-26(12-10-23)36-15-5-6-16-36/h2-4,7-8,19-24,26H,5-6,9-18H2,1H3
InChIKeyWARYZZWCDXVJSW-UHFFFAOYSA-N
XLogP6.33
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.83
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-[1-(benzenesulfonyl)-5-(4-pyrrolidin-1-ylcyclohexyl)pyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpiperidin-4-yl)-1,3-thiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(benzenesulfonyl)-5-(4-pyrrolidin-1-ylcyclohexyl)pyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpiperidin-4-yl)-1,3-thiazole?
The IUPAC name of 4-[1-(benzenesulfonyl)-5-(4-pyrrolidin-1-ylcyclohexyl)pyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpiperidin-4-yl)-1,3-thiazole (CID 59239693) is 4-[1-(benzenesulfonyl)-5-(4-pyrrolidin-1-ylcyclohexyl)pyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpiperidin-4-yl)-1,3-thiazole.
What is the SMILES notation for 4-[1-(benzenesulfonyl)-5-(4-pyrrolidin-1-ylcyclohexyl)pyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpiperidin-4-yl)-1,3-thiazole?
The canonical SMILES for 4-[1-(benzenesulfonyl)-5-(4-pyrrolidin-1-ylcyclohexyl)pyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpiperidin-4-yl)-1,3-thiazole is CN1CCC(c2nc(-c3cn(S(=O)(=O)c4ccccc4)c4ncc(C5CCC(N6CCCC6)CC5)cc34)cs2)CC1.
What is the InChIKey of 4-[1-(benzenesulfonyl)-5-(4-pyrrolidin-1-ylcyclohexyl)pyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpiperidin-4-yl)-1,3-thiazole?
The InChIKey is WARYZZWCDXVJSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N5O2S2/c1-35-17-13-24(14-18-35)32-34-30(22-40-32)29-21-37(41(38,39)27-7-3-2-4-8-27)31-28(29)19-25(20-33-31)23-9-11-26(12-10-23)36-15-5-6-16-36/h2-4,7-8,19-24,26H,5-6,9-18H2,1H3.
What are the key properties of 4-[1-(benzenesulfonyl)-5-(4-pyrrolidin-1-ylcyclohexyl)pyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpiperidin-4-yl)-1,3-thiazole?
4-[1-(benzenesulfonyl)-5-(4-pyrrolidin-1-ylcyclohexyl)pyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpiperidin-4-yl)-1,3-thiazole has a molecular weight of 589.83 g/mol, XLogP of 6.33, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(benzenesulfonyl)-5-(4-pyrrolidin-1-ylcyclohexyl)pyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpiperidin-4-yl)-1,3-thiazole is sourced from PubChem (CID 59239693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).