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

C29H34N4O3S2 — CID 59239730

IUPAC4-[4-[1-(benzenesulfonyl)-3-(4,5-dimethyl-1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane
SMILESCc1nc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(C4CCC(N5CCCOCC5)CC4)cc23)sc1C
InChIInChI=1S/C29H34N4O3S2/c1-20-21(2)37-29(31-20)27-19-33(38(34,35)25-7-4-3-5-8-25)28-26(27)17-23(18-30-28)22-9-11-24(12-10-22)32-13-6-15-36-16-14-32/h3-5,7-8,17-19,22,24H,6,9-16H2,1-2H3
InChIKeyRXFJYKGPMKMKHO-UHFFFAOYSA-N
MW550.75 g/mol
LogP5.76
Rot. Bonds5

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

4-[4-[1-(benzenesulfonyl)-3-(4,5-dimethyl-1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane (PubChem CID 59239730) has the molecular formula C29H34N4O3S2 and a molecular weight of 550.75 g/mol. Its IUPAC name is 4-[4-[1-(benzenesulfonyl)-3-(4,5-dimethyl-1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane.

Molecular Properties

Compound Name4-[4-[1-(benzenesulfonyl)-3-(4,5-dimethyl-1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane
PubChem CID59239730
Molecular FormulaC29H34N4O3S2
Molecular Weight550.75 g/mol
Exact Mass550.21
IUPAC Name4-[4-[1-(benzenesulfonyl)-3-(4,5-dimethyl-1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane
SMILESCc1nc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(C4CCC(N5CCCOCC5)CC4)cc23)sc1C
InChIInChI=1S/C29H34N4O3S2/c1-20-21(2)37-29(31-20)27-19-33(38(34,35)25-7-4-3-5-8-25)28-26(27)17-23(18-30-28)22-9-11-24(12-10-22)32-13-6-15-36-16-14-32/h3-5,7-8,17-19,22,24H,6,9-16H2,1-2H3
InChIKeyRXFJYKGPMKMKHO-UHFFFAOYSA-N
XLogP5.76
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.75
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-[4-[1-(benzenesulfonyl)-3-(4,5-dimethyl-1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-(benzenesulfonyl)-3-(4,5-dimethyl-1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane?
The IUPAC name of 4-[4-[1-(benzenesulfonyl)-3-(4,5-dimethyl-1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane (CID 59239730) is 4-[4-[1-(benzenesulfonyl)-3-(4,5-dimethyl-1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane.
What is the SMILES notation for 4-[4-[1-(benzenesulfonyl)-3-(4,5-dimethyl-1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane?
The canonical SMILES for 4-[4-[1-(benzenesulfonyl)-3-(4,5-dimethyl-1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane is Cc1nc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(C4CCC(N5CCCOCC5)CC4)cc23)sc1C.
What is the InChIKey of 4-[4-[1-(benzenesulfonyl)-3-(4,5-dimethyl-1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane?
The InChIKey is RXFJYKGPMKMKHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O3S2/c1-20-21(2)37-29(31-20)27-19-33(38(34,35)25-7-4-3-5-8-25)28-26(27)17-23(18-30-28)22-9-11-24(12-10-22)32-13-6-15-36-16-14-32/h3-5,7-8,17-19,22,24H,6,9-16H2,1-2H3.
What are the key properties of 4-[4-[1-(benzenesulfonyl)-3-(4,5-dimethyl-1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane?
4-[4-[1-(benzenesulfonyl)-3-(4,5-dimethyl-1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane has a molecular weight of 550.75 g/mol, XLogP of 5.76, 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-(4,5-dimethyl-1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane is sourced from PubChem (CID 59239730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).