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

C28H30N4O3S2 — CID 59239656

IUPAC4-[1-(benzenesulfonyl)-3-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one
SMILESCN1CCC(c2nc(-c3cn(S(=O)(=O)c4ccccc4)c4ncc(C5CCC(=O)CC5)cc34)cs2)CC1
InChIInChI=1S/C28H30N4O3S2/c1-31-13-11-20(12-14-31)28-30-26(18-36-28)25-17-32(37(34,35)23-5-3-2-4-6-23)27-24(25)15-21(16-29-27)19-7-9-22(33)10-8-19/h2-6,15-20H,7-14H2,1H3
InChIKeyKFXGLXDLFLERDN-UHFFFAOYSA-N
MW534.71 g/mol
LogP5.43
Rot. Bonds5

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

4-[1-(benzenesulfonyl)-3-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one (PubChem CID 59239656) has the molecular formula C28H30N4O3S2 and a molecular weight of 534.71 g/mol. Its IUPAC name is 4-[1-(benzenesulfonyl)-3-[2-(1-methylpiperidin-4-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-methylpiperidin-4-yl)-1,3-thiazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one
PubChem CID59239656
Molecular FormulaC28H30N4O3S2
Molecular Weight534.71 g/mol
Exact Mass534.18
IUPAC Name4-[1-(benzenesulfonyl)-3-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one
SMILESCN1CCC(c2nc(-c3cn(S(=O)(=O)c4ccccc4)c4ncc(C5CCC(=O)CC5)cc34)cs2)CC1
InChIInChI=1S/C28H30N4O3S2/c1-31-13-11-20(12-14-31)28-30-26(18-36-28)25-17-32(37(34,35)23-5-3-2-4-6-23)27-24(25)15-21(16-29-27)19-7-9-22(33)10-8-19/h2-6,15-20H,7-14H2,1H3
InChIKeyKFXGLXDLFLERDN-UHFFFAOYSA-N
XLogP5.43
TPSA85.16 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.71
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-[1-(benzenesulfonyl)-3-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(benzenesulfonyl)-3-[2-(1-methylpiperidin-4-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-methylpiperidin-4-yl)-1,3-thiazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one (CID 59239656) is 4-[1-(benzenesulfonyl)-3-[2-(1-methylpiperidin-4-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-methylpiperidin-4-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-methylpiperidin-4-yl)-1,3-thiazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one is CN1CCC(c2nc(-c3cn(S(=O)(=O)c4ccccc4)c4ncc(C5CCC(=O)CC5)cc34)cs2)CC1.
What is the InChIKey of 4-[1-(benzenesulfonyl)-3-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one?
The InChIKey is KFXGLXDLFLERDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O3S2/c1-31-13-11-20(12-14-31)28-30-26(18-36-28)25-17-32(37(34,35)23-5-3-2-4-6-23)27-24(25)15-21(16-29-27)19-7-9-22(33)10-8-19/h2-6,15-20H,7-14H2,1H3.
What are the key properties of 4-[1-(benzenesulfonyl)-3-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one?
4-[1-(benzenesulfonyl)-3-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one has a molecular weight of 534.71 g/mol, XLogP of 5.43, 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-methylpiperidin-4-yl)-1,3-thiazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one is sourced from PubChem (CID 59239656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).