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

C23H23N3O2S2 — CID 59239652

IUPAC4-[1-(benzenesulfonyl)-5-cyclohexylpyrrolo[2,3-b]pyridin-3-yl]-2-methyl-1,3-thiazole
SMILESCc1nc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(C4CCCCC4)cc23)cs1
InChIInChI=1S/C23H23N3O2S2/c1-16-25-22(15-29-16)21-14-26(30(27,28)19-10-6-3-7-11-19)23-20(21)12-18(13-24-23)17-8-4-2-5-9-17/h3,6-7,10-15,17H,2,4-5,8-9H2,1H3
InChIKeyWVXQAPXLYRZDRS-UHFFFAOYSA-N
MW437.59 g/mol
LogP5.75
Rot. Bonds4

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

4-[1-(benzenesulfonyl)-5-cyclohexylpyrrolo[2,3-b]pyridin-3-yl]-2-methyl-1,3-thiazole (PubChem CID 59239652) has the molecular formula C23H23N3O2S2 and a molecular weight of 437.59 g/mol. Its IUPAC name is 4-[1-(benzenesulfonyl)-5-cyclohexylpyrrolo[2,3-b]pyridin-3-yl]-2-methyl-1,3-thiazole.

Molecular Properties

Compound Name4-[1-(benzenesulfonyl)-5-cyclohexylpyrrolo[2,3-b]pyridin-3-yl]-2-methyl-1,3-thiazole
PubChem CID59239652
Molecular FormulaC23H23N3O2S2
Molecular Weight437.59 g/mol
Exact Mass437.12
IUPAC Name4-[1-(benzenesulfonyl)-5-cyclohexylpyrrolo[2,3-b]pyridin-3-yl]-2-methyl-1,3-thiazole
SMILESCc1nc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(C4CCCCC4)cc23)cs1
InChIInChI=1S/C23H23N3O2S2/c1-16-25-22(15-29-16)21-14-26(30(27,28)19-10-6-3-7-11-19)23-20(21)12-18(13-24-23)17-8-4-2-5-9-17/h3,6-7,10-15,17H,2,4-5,8-9H2,1H3
InChIKeyWVXQAPXLYRZDRS-UHFFFAOYSA-N
XLogP5.75
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.59
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(benzenesulfonyl)-5-cyclohexylpyrrolo[2,3-b]pyridin-3-yl]-2-methyl-1,3-thiazole?
The IUPAC name of 4-[1-(benzenesulfonyl)-5-cyclohexylpyrrolo[2,3-b]pyridin-3-yl]-2-methyl-1,3-thiazole (CID 59239652) is 4-[1-(benzenesulfonyl)-5-cyclohexylpyrrolo[2,3-b]pyridin-3-yl]-2-methyl-1,3-thiazole.
What is the SMILES notation for 4-[1-(benzenesulfonyl)-5-cyclohexylpyrrolo[2,3-b]pyridin-3-yl]-2-methyl-1,3-thiazole?
The canonical SMILES for 4-[1-(benzenesulfonyl)-5-cyclohexylpyrrolo[2,3-b]pyridin-3-yl]-2-methyl-1,3-thiazole is Cc1nc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(C4CCCCC4)cc23)cs1.
What is the InChIKey of 4-[1-(benzenesulfonyl)-5-cyclohexylpyrrolo[2,3-b]pyridin-3-yl]-2-methyl-1,3-thiazole?
The InChIKey is WVXQAPXLYRZDRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O2S2/c1-16-25-22(15-29-16)21-14-26(30(27,28)19-10-6-3-7-11-19)23-20(21)12-18(13-24-23)17-8-4-2-5-9-17/h3,6-7,10-15,17H,2,4-5,8-9H2,1H3.
What are the key properties of 4-[1-(benzenesulfonyl)-5-cyclohexylpyrrolo[2,3-b]pyridin-3-yl]-2-methyl-1,3-thiazole?
4-[1-(benzenesulfonyl)-5-cyclohexylpyrrolo[2,3-b]pyridin-3-yl]-2-methyl-1,3-thiazole has a molecular weight of 437.59 g/mol, XLogP of 5.75, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(benzenesulfonyl)-5-cyclohexylpyrrolo[2,3-b]pyridin-3-yl]-2-methyl-1,3-thiazole is sourced from PubChem (CID 59239652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).