4-[1-(benzenesulfonyl)-3-[2-(1-methylpyrrolidin-2-yl)-1,3-thiazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one

C27H28N4O3S2 — CID 59239720

IUPAC4-[1-(benzenesulfonyl)-3-[2-(1-methylpyrrolidin-2-yl)-1,3-thiazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one
SMILESCN1CCCC1c1nc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(C4CCC(=O)CC4)cc23)cs1
InChIInChI=1S/C27H28N4O3S2/c1-30-13-5-8-25(30)27-29-24(17-35-27)23-16-31(36(33,34)21-6-3-2-4-7-21)26-22(23)14-19(15-28-26)18-9-11-20(32)12-10-18/h2-4,6-7,14-18,25H,5,8-13H2,1H3
InChIKeyZQNBMWZIRHRGGE-UHFFFAOYSA-N
MW520.68 g/mol
LogP5.39
Rot. Bonds5

About 4-[1-(benzenesulfonyl)-3-[2-(1-methylpyrrolidin-2-yl)-1,3-thiazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one

4-[1-(benzenesulfonyl)-3-[2-(1-methylpyrrolidin-2-yl)-1,3-thiazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one (PubChem CID 59239720) has the molecular formula C27H28N4O3S2 and a molecular weight of 520.68 g/mol. Its IUPAC name is 4-[1-(benzenesulfonyl)-3-[2-(1-methylpyrrolidin-2-yl)-1,3-thiazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one.

Molecular Properties

Compound Name4-[1-(benzenesulfonyl)-3-[2-(1-methylpyrrolidin-2-yl)-1,3-thiazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one
PubChem CID59239720
Molecular FormulaC27H28N4O3S2
Molecular Weight520.68 g/mol
Exact Mass520.16
IUPAC Name4-[1-(benzenesulfonyl)-3-[2-(1-methylpyrrolidin-2-yl)-1,3-thiazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one
SMILESCN1CCCC1c1nc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(C4CCC(=O)CC4)cc23)cs1
InChIInChI=1S/C27H28N4O3S2/c1-30-13-5-8-25(30)27-29-24(17-35-27)23-16-31(36(33,34)21-6-3-2-4-7-21)26-22(23)14-19(15-28-26)18-9-11-20(32)12-10-18/h2-4,6-7,14-18,25H,5,8-13H2,1H3
InChIKeyZQNBMWZIRHRGGE-UHFFFAOYSA-N
XLogP5.39
TPSA85.16 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.68
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(benzenesulfonyl)-3-[2-(1-methylpyrrolidin-2-yl)-1,3-thiazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one?
The IUPAC name of 4-[1-(benzenesulfonyl)-3-[2-(1-methylpyrrolidin-2-yl)-1,3-thiazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one (CID 59239720) is 4-[1-(benzenesulfonyl)-3-[2-(1-methylpyrrolidin-2-yl)-1,3-thiazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one.
What is the SMILES notation for 4-[1-(benzenesulfonyl)-3-[2-(1-methylpyrrolidin-2-yl)-1,3-thiazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one?
The canonical SMILES for 4-[1-(benzenesulfonyl)-3-[2-(1-methylpyrrolidin-2-yl)-1,3-thiazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one is CN1CCCC1c1nc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(C4CCC(=O)CC4)cc23)cs1.
What is the InChIKey of 4-[1-(benzenesulfonyl)-3-[2-(1-methylpyrrolidin-2-yl)-1,3-thiazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one?
The InChIKey is ZQNBMWZIRHRGGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O3S2/c1-30-13-5-8-25(30)27-29-24(17-35-27)23-16-31(36(33,34)21-6-3-2-4-7-21)26-22(23)14-19(15-28-26)18-9-11-20(32)12-10-18/h2-4,6-7,14-18,25H,5,8-13H2,1H3.
What are the key properties of 4-[1-(benzenesulfonyl)-3-[2-(1-methylpyrrolidin-2-yl)-1,3-thiazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one?
4-[1-(benzenesulfonyl)-3-[2-(1-methylpyrrolidin-2-yl)-1,3-thiazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one has a molecular weight of 520.68 g/mol, XLogP of 5.39, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(benzenesulfonyl)-3-[2-(1-methylpyrrolidin-2-yl)-1,3-thiazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one is sourced from PubChem (CID 59239720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).