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

C31H37N5O3S2 — CID 59239698

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

4-[4-[1-(benzenesulfonyl)-3-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane (PubChem CID 59239698) has the molecular formula C31H37N5O3S2 and a molecular weight of 591.80 g/mol. Its IUPAC name is 4-[4-[1-(benzenesulfonyl)-3-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane.

Molecular Properties

• Compound Name: 4-[4-[1-(benzenesulfonyl)-3-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane
• PubChem CID: 59239698
• Molecular Formula: C31H37N5O3S2
• Molecular Weight: 591.80 g/mol
• Exact Mass: 591.23
• IUPAC Name: 4-[4-[1-(benzenesulfonyl)-3-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane
• SMILES: O=S(=O)(c1ccccc1)n1cc(-c2csc(N3CCCC3)n2)c2cc(C3CCC(N4CCCOCC4)CC3)cnc21
• InChI: InChI=1S/C31H37N5O3S2/c37-41(38,26-7-2-1-3-8-26)36-21-28(29-22-40-31(33-29)35-13-4-5-14-35)27-19-24(20-32-30(27)36)23-9-11-25(12-10-23)34-15-6-17-39-18-16-34/h1-3,7-8,19-23,25H,4-6,9-18H2
• InChIKey: QVRXVZRPGRJUDH-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 80.56 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.80
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-(benzenesulfonyl)-3-(2-pyrrolidin-1-yl-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-pyrrolidin-1-yl-1,3-thiazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane (CID 59239698) is 4-[4-[1-(benzenesulfonyl)-3-(2-pyrrolidin-1-yl-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-pyrrolidin-1-yl-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-pyrrolidin-1-yl-1,3-thiazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane is O=S(=O)(c1ccccc1)n1cc(-c2csc(N3CCCC3)n2)c2cc(C3CCC(N4CCCOCC4)CC3)cnc21.

What is the InChIKey of 4-[4-[1-(benzenesulfonyl)-3-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane?

The InChIKey is QVRXVZRPGRJUDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N5O3S2/c37-41(38,26-7-2-1-3-8-26)36-21-28(29-22-40-31(33-29)35-13-4-5-14-35)27-19-24(20-32-30(27)36)23-9-11-25(12-10-23)34-15-6-17-39-18-16-34/h1-3,7-8,19-23,25H,4-6,9-18H2.

What are the key properties of 4-[4-[1-(benzenesulfonyl)-3-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane?

4-[4-[1-(benzenesulfonyl)-3-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane has a molecular weight of 591.80 g/mol, XLogP of 5.75, 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-pyrrolidin-1-yl-1,3-thiazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane is sourced from PubChem (CID 59239698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).