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

C28H32N4O4S2 — CID 59239765

IUPAC4-[4-[1-(benzenesulfonyl)-3-(2-methoxy-1,3-thiazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane
SMILESCOc1nc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(C4CCC(N5CCCOCC5)CC4)cc23)cs1
InChIInChI=1S/C28H32N4O4S2/c1-35-28-30-26(19-37-28)25-18-32(38(33,34)23-6-3-2-4-7-23)27-24(25)16-21(17-29-27)20-8-10-22(11-9-20)31-12-5-14-36-15-13-31/h2-4,6-7,16-20,22H,5,8-15H2,1H3
InChIKeyMAPQDRCRGWCZRE-UHFFFAOYSA-N
MW552.72 g/mol
LogP5.15
Rot. Bonds6

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

4-[4-[1-(benzenesulfonyl)-3-(2-methoxy-1,3-thiazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane (PubChem CID 59239765) has the molecular formula C28H32N4O4S2 and a molecular weight of 552.72 g/mol. Its IUPAC name is 4-[4-[1-(benzenesulfonyl)-3-(2-methoxy-1,3-thiazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane.

Molecular Properties

Compound Name4-[4-[1-(benzenesulfonyl)-3-(2-methoxy-1,3-thiazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane
PubChem CID59239765
Molecular FormulaC28H32N4O4S2
Molecular Weight552.72 g/mol
Exact Mass552.19
IUPAC Name4-[4-[1-(benzenesulfonyl)-3-(2-methoxy-1,3-thiazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane
SMILESCOc1nc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(C4CCC(N5CCCOCC5)CC4)cc23)cs1
InChIInChI=1S/C28H32N4O4S2/c1-35-28-30-26(19-37-28)25-18-32(38(33,34)23-6-3-2-4-7-23)27-24(25)16-21(17-29-27)20-8-10-22(11-9-20)31-12-5-14-36-15-13-31/h2-4,6-7,16-20,22H,5,8-15H2,1H3
InChIKeyMAPQDRCRGWCZRE-UHFFFAOYSA-N
XLogP5.15
TPSA86.55 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.72
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 4-[4-[1-(benzenesulfonyl)-3-(2-methoxy-1,3-thiazol-4-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-(2-methoxy-1,3-thiazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane?
The IUPAC name of 4-[4-[1-(benzenesulfonyl)-3-(2-methoxy-1,3-thiazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane (CID 59239765) is 4-[4-[1-(benzenesulfonyl)-3-(2-methoxy-1,3-thiazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane.
What is the SMILES notation for 4-[4-[1-(benzenesulfonyl)-3-(2-methoxy-1,3-thiazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane?
The canonical SMILES for 4-[4-[1-(benzenesulfonyl)-3-(2-methoxy-1,3-thiazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane is COc1nc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(C4CCC(N5CCCOCC5)CC4)cc23)cs1.
What is the InChIKey of 4-[4-[1-(benzenesulfonyl)-3-(2-methoxy-1,3-thiazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane?
The InChIKey is MAPQDRCRGWCZRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O4S2/c1-35-28-30-26(19-37-28)25-18-32(38(33,34)23-6-3-2-4-7-23)27-24(25)16-21(17-29-27)20-8-10-22(11-9-20)31-12-5-14-36-15-13-31/h2-4,6-7,16-20,22H,5,8-15H2,1H3.
What are the key properties of 4-[4-[1-(benzenesulfonyl)-3-(2-methoxy-1,3-thiazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane?
4-[4-[1-(benzenesulfonyl)-3-(2-methoxy-1,3-thiazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane has a molecular weight of 552.72 g/mol, XLogP of 5.15, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1-(benzenesulfonyl)-3-(2-methoxy-1,3-thiazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane is sourced from PubChem (CID 59239765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).