4-[4-[1-(benzenesulfonyl)-3-(1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine

C26H28N4O3S2 — CID 59239670

IUPAC4-[4-[1-(benzenesulfonyl)-3-(1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine
SMILESO=S(=O)(c1ccccc1)n1cc(-c2nccs2)c2cc(C3CCC(N4CCOCC4)CC3)cnc21
InChIInChI=1S/C26H28N4O3S2/c31-35(32,22-4-2-1-3-5-22)30-18-24(26-27-10-15-34-26)23-16-20(17-28-25(23)30)19-6-8-21(9-7-19)29-11-13-33-14-12-29/h1-5,10,15-19,21H,6-9,11-14H2
InChIKeyPACQXMNOLGLOLQ-UHFFFAOYSA-N
MW508.67 g/mol
LogP4.76
Rot. Bonds5

About 4-[4-[1-(benzenesulfonyl)-3-(1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine

4-[4-[1-(benzenesulfonyl)-3-(1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine (PubChem CID 59239670) has the molecular formula C26H28N4O3S2 and a molecular weight of 508.67 g/mol. Its IUPAC name is 4-[4-[1-(benzenesulfonyl)-3-(1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine.

Molecular Properties

Compound Name4-[4-[1-(benzenesulfonyl)-3-(1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine
PubChem CID59239670
Molecular FormulaC26H28N4O3S2
Molecular Weight508.67 g/mol
Exact Mass508.16
IUPAC Name4-[4-[1-(benzenesulfonyl)-3-(1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine
SMILESO=S(=O)(c1ccccc1)n1cc(-c2nccs2)c2cc(C3CCC(N4CCOCC4)CC3)cnc21
InChIInChI=1S/C26H28N4O3S2/c31-35(32,22-4-2-1-3-5-22)30-18-24(26-27-10-15-34-26)23-16-20(17-28-25(23)30)19-6-8-21(9-7-19)29-11-13-33-14-12-29/h1-5,10,15-19,21H,6-9,11-14H2
InChIKeyPACQXMNOLGLOLQ-UHFFFAOYSA-N
XLogP4.76
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.67
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-(benzenesulfonyl)-3-(1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine?
The IUPAC name of 4-[4-[1-(benzenesulfonyl)-3-(1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine (CID 59239670) is 4-[4-[1-(benzenesulfonyl)-3-(1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine.
What is the SMILES notation for 4-[4-[1-(benzenesulfonyl)-3-(1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine?
The canonical SMILES for 4-[4-[1-(benzenesulfonyl)-3-(1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine is O=S(=O)(c1ccccc1)n1cc(-c2nccs2)c2cc(C3CCC(N4CCOCC4)CC3)cnc21.
What is the InChIKey of 4-[4-[1-(benzenesulfonyl)-3-(1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine?
The InChIKey is PACQXMNOLGLOLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O3S2/c31-35(32,22-4-2-1-3-5-22)30-18-24(26-27-10-15-34-26)23-16-20(17-28-25(23)30)19-6-8-21(9-7-19)29-11-13-33-14-12-29/h1-5,10,15-19,21H,6-9,11-14H2.
What are the key properties of 4-[4-[1-(benzenesulfonyl)-3-(1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine?
4-[4-[1-(benzenesulfonyl)-3-(1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine has a molecular weight of 508.67 g/mol, XLogP of 4.76, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1-(benzenesulfonyl)-3-(1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine is sourced from PubChem (CID 59239670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).