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

C27H30N4O2S2 — CID 59239686

IUPAC4-[1-(benzenesulfonyl)-5-(4-pyrrolidin-1-ylcyclohexyl)pyrrolo[2,3-b]pyridin-3-yl]-2-methyl-1,3-thiazole
SMILESCc1nc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(C4CCC(N5CCCC5)CC4)cc23)cs1
InChIInChI=1S/C27H30N4O2S2/c1-19-29-26(18-34-19)25-17-31(35(32,33)23-7-3-2-4-8-23)27-24(25)15-21(16-28-27)20-9-11-22(12-10-20)30-13-5-6-14-30/h2-4,7-8,15-18,20,22H,5-6,9-14H2,1H3
InChIKeyNBYMUMHMKPMLCM-UHFFFAOYSA-N
MW506.70 g/mol
LogP5.83
Rot. Bonds5

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

4-[1-(benzenesulfonyl)-5-(4-pyrrolidin-1-ylcyclohexyl)pyrrolo[2,3-b]pyridin-3-yl]-2-methyl-1,3-thiazole (PubChem CID 59239686) has the molecular formula C27H30N4O2S2 and a molecular weight of 506.70 g/mol. Its IUPAC name is 4-[1-(benzenesulfonyl)-5-(4-pyrrolidin-1-ylcyclohexyl)pyrrolo[2,3-b]pyridin-3-yl]-2-methyl-1,3-thiazole.

Molecular Properties

Compound Name4-[1-(benzenesulfonyl)-5-(4-pyrrolidin-1-ylcyclohexyl)pyrrolo[2,3-b]pyridin-3-yl]-2-methyl-1,3-thiazole
PubChem CID59239686
Molecular FormulaC27H30N4O2S2
Molecular Weight506.70 g/mol
Exact Mass506.18
IUPAC Name4-[1-(benzenesulfonyl)-5-(4-pyrrolidin-1-ylcyclohexyl)pyrrolo[2,3-b]pyridin-3-yl]-2-methyl-1,3-thiazole
SMILESCc1nc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(C4CCC(N5CCCC5)CC4)cc23)cs1
InChIInChI=1S/C27H30N4O2S2/c1-19-29-26(18-34-19)25-17-31(35(32,33)23-7-3-2-4-8-23)27-24(25)15-21(16-28-27)20-9-11-22(12-10-20)30-13-5-6-14-30/h2-4,7-8,15-18,20,22H,5-6,9-14H2,1H3
InChIKeyNBYMUMHMKPMLCM-UHFFFAOYSA-N
XLogP5.83
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.70
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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-methyl-1,3-thiazole?
The IUPAC name of 4-[1-(benzenesulfonyl)-5-(4-pyrrolidin-1-ylcyclohexyl)pyrrolo[2,3-b]pyridin-3-yl]-2-methyl-1,3-thiazole (CID 59239686) is 4-[1-(benzenesulfonyl)-5-(4-pyrrolidin-1-ylcyclohexyl)pyrrolo[2,3-b]pyridin-3-yl]-2-methyl-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-methyl-1,3-thiazole?
The canonical SMILES for 4-[1-(benzenesulfonyl)-5-(4-pyrrolidin-1-ylcyclohexyl)pyrrolo[2,3-b]pyridin-3-yl]-2-methyl-1,3-thiazole is Cc1nc(-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-methyl-1,3-thiazole?
The InChIKey is NBYMUMHMKPMLCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O2S2/c1-19-29-26(18-34-19)25-17-31(35(32,33)23-7-3-2-4-8-23)27-24(25)15-21(16-28-27)20-9-11-22(12-10-20)30-13-5-6-14-30/h2-4,7-8,15-18,20,22H,5-6,9-14H2,1H3.
What are the key properties of 4-[1-(benzenesulfonyl)-5-(4-pyrrolidin-1-ylcyclohexyl)pyrrolo[2,3-b]pyridin-3-yl]-2-methyl-1,3-thiazole?
4-[1-(benzenesulfonyl)-5-(4-pyrrolidin-1-ylcyclohexyl)pyrrolo[2,3-b]pyridin-3-yl]-2-methyl-1,3-thiazole has a molecular weight of 506.70 g/mol, XLogP of 5.83, 5 rotatable bonds, 0 hydrogen bond donors, and 7 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-methyl-1,3-thiazole is sourced from PubChem (CID 59239686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).