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

C28H29F3N4O3S2 — CID 59239650

IUPAC4-[4-[1-(benzenesulfonyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane
SMILESO=S(=O)(c1ccccc1)n1cc(-c2nc(C(F)(F)F)cs2)c2cc(C3CCC(N4CCCOCC4)CC3)cnc21
InChIInChI=1S/C28H29F3N4O3S2/c29-28(30,31)25-18-39-27(33-25)24-17-35(40(36,37)22-5-2-1-3-6-22)26-23(24)15-20(16-32-26)19-7-9-21(10-8-19)34-11-4-13-38-14-12-34/h1-3,5-6,15-19,21H,4,7-14H2
InChIKeyGWQMBPLRUFJHRB-UHFFFAOYSA-N
MW590.69 g/mol
LogP6.16
Rot. Bonds5

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

4-[4-[1-(benzenesulfonyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane (PubChem CID 59239650) has the molecular formula C28H29F3N4O3S2 and a molecular weight of 590.69 g/mol. Its IUPAC name is 4-[4-[1-(benzenesulfonyl)-3-[4-(trifluoromethyl)-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-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane
PubChem CID59239650
Molecular FormulaC28H29F3N4O3S2
Molecular Weight590.69 g/mol
Exact Mass590.16
IUPAC Name4-[4-[1-(benzenesulfonyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane
SMILESO=S(=O)(c1ccccc1)n1cc(-c2nc(C(F)(F)F)cs2)c2cc(C3CCC(N4CCCOCC4)CC3)cnc21
InChIInChI=1S/C28H29F3N4O3S2/c29-28(30,31)25-18-39-27(33-25)24-17-35(40(36,37)22-5-2-1-3-6-22)26-23(24)15-20(16-32-26)19-7-9-21(10-8-19)34-11-4-13-38-14-12-34/h1-3,5-6,15-19,21H,4,7-14H2
InChIKeyGWQMBPLRUFJHRB-UHFFFAOYSA-N
XLogP6.16
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.69
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-[4-[1-(benzenesulfonyl)-3-[4-(trifluoromethyl)-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-(trifluoromethyl)-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-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane (CID 59239650) is 4-[4-[1-(benzenesulfonyl)-3-[4-(trifluoromethyl)-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-(trifluoromethyl)-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-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane is O=S(=O)(c1ccccc1)n1cc(-c2nc(C(F)(F)F)cs2)c2cc(C3CCC(N4CCCOCC4)CC3)cnc21.
What is the InChIKey of 4-[4-[1-(benzenesulfonyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane?
The InChIKey is GWQMBPLRUFJHRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3N4O3S2/c29-28(30,31)25-18-39-27(33-25)24-17-35(40(36,37)22-5-2-1-3-6-22)26-23(24)15-20(16-32-26)19-7-9-21(10-8-19)34-11-4-13-38-14-12-34/h1-3,5-6,15-19,21H,4,7-14H2.
What are the key properties of 4-[4-[1-(benzenesulfonyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane?
4-[4-[1-(benzenesulfonyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane has a molecular weight of 590.69 g/mol, XLogP of 6.16, 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-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane is sourced from PubChem (CID 59239650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).