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

C31H37N5O2S2 — CID 59239662

IUPAC4-[1-(benzenesulfonyl)-5-(4-pyrrolidin-1-ylcyclohexyl)pyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpyrrolidin-2-yl)-1,3-thiazole
SMILESCN1CCCC1c1nc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(C4CCC(N5CCCC5)CC4)cc23)cs1
InChIInChI=1S/C31H37N5O2S2/c1-34-15-7-10-29(34)31-33-28(21-39-31)27-20-36(40(37,38)25-8-3-2-4-9-25)30-26(27)18-23(19-32-30)22-11-13-24(14-12-22)35-16-5-6-17-35/h2-4,8-9,18-22,24,29H,5-7,10-17H2,1H3
InChIKeyWASRRBMMTFFGLB-UHFFFAOYSA-N
MW575.80 g/mol
LogP6.29
Rot. Bonds6

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

4-[1-(benzenesulfonyl)-5-(4-pyrrolidin-1-ylcyclohexyl)pyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpyrrolidin-2-yl)-1,3-thiazole (PubChem CID 59239662) has the molecular formula C31H37N5O2S2 and a molecular weight of 575.80 g/mol. Its IUPAC name is 4-[1-(benzenesulfonyl)-5-(4-pyrrolidin-1-ylcyclohexyl)pyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpyrrolidin-2-yl)-1,3-thiazole.

Molecular Properties

Compound Name4-[1-(benzenesulfonyl)-5-(4-pyrrolidin-1-ylcyclohexyl)pyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpyrrolidin-2-yl)-1,3-thiazole
PubChem CID59239662
Molecular FormulaC31H37N5O2S2
Molecular Weight575.80 g/mol
Exact Mass575.24
IUPAC Name4-[1-(benzenesulfonyl)-5-(4-pyrrolidin-1-ylcyclohexyl)pyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpyrrolidin-2-yl)-1,3-thiazole
SMILESCN1CCCC1c1nc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(C4CCC(N5CCCC5)CC4)cc23)cs1
InChIInChI=1S/C31H37N5O2S2/c1-34-15-7-10-29(34)31-33-28(21-39-31)27-20-36(40(37,38)25-8-3-2-4-9-25)30-26(27)18-23(19-32-30)22-11-13-24(14-12-22)35-16-5-6-17-35/h2-4,8-9,18-22,24,29H,5-7,10-17H2,1H3
InChIKeyWASRRBMMTFFGLB-UHFFFAOYSA-N
XLogP6.29
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.80
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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-methylpyrrolidin-2-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-methylpyrrolidin-2-yl)-1,3-thiazole (CID 59239662) is 4-[1-(benzenesulfonyl)-5-(4-pyrrolidin-1-ylcyclohexyl)pyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpyrrolidin-2-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-methylpyrrolidin-2-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-methylpyrrolidin-2-yl)-1,3-thiazole is CN1CCCC1c1nc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(C4CCC(N5CCCC5)CC4)cc23)cs1.
What is the InChIKey of 4-[1-(benzenesulfonyl)-5-(4-pyrrolidin-1-ylcyclohexyl)pyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpyrrolidin-2-yl)-1,3-thiazole?
The InChIKey is WASRRBMMTFFGLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N5O2S2/c1-34-15-7-10-29(34)31-33-28(21-39-31)27-20-36(40(37,38)25-8-3-2-4-9-25)30-26(27)18-23(19-32-30)22-11-13-24(14-12-22)35-16-5-6-17-35/h2-4,8-9,18-22,24,29H,5-7,10-17H2,1H3.
What are the key properties of 4-[1-(benzenesulfonyl)-5-(4-pyrrolidin-1-ylcyclohexyl)pyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpyrrolidin-2-yl)-1,3-thiazole?
4-[1-(benzenesulfonyl)-5-(4-pyrrolidin-1-ylcyclohexyl)pyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpyrrolidin-2-yl)-1,3-thiazole has a molecular weight of 575.80 g/mol, XLogP of 6.29, 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-methylpyrrolidin-2-yl)-1,3-thiazole is sourced from PubChem (CID 59239662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).