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

C33H41N5O3S2 — CID 59239727

IUPAC4-[4-[1-(benzenesulfonyl)-3-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane
SMILESCN1CCC(c2nc(-c3cn(S(=O)(=O)c4ccccc4)c4ncc(C5CCC(N6CCCOCC6)CC5)cc34)cs2)CC1
InChIInChI=1S/C33H41N5O3S2/c1-36-15-12-25(13-16-36)33-35-31(23-42-33)30-22-38(43(39,40)28-6-3-2-4-7-28)32-29(30)20-26(21-34-32)24-8-10-27(11-9-24)37-14-5-18-41-19-17-37/h2-4,6-7,20-25,27H,5,8-19H2,1H3
InChIKeyNPBNNUAFVVBNDC-UHFFFAOYSA-N
MW619.86 g/mol
LogP5.95
Rot. Bonds6

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

4-[4-[1-(benzenesulfonyl)-3-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane (PubChem CID 59239727) has the molecular formula C33H41N5O3S2 and a molecular weight of 619.86 g/mol. Its IUPAC name is 4-[4-[1-(benzenesulfonyl)-3-[2-(1-methylpiperidin-4-yl)-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-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane
PubChem CID59239727
Molecular FormulaC33H41N5O3S2
Molecular Weight619.86 g/mol
Exact Mass619.27
IUPAC Name4-[4-[1-(benzenesulfonyl)-3-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane
SMILESCN1CCC(c2nc(-c3cn(S(=O)(=O)c4ccccc4)c4ncc(C5CCC(N6CCCOCC6)CC5)cc34)cs2)CC1
InChIInChI=1S/C33H41N5O3S2/c1-36-15-12-25(13-16-36)33-35-31(23-42-33)30-22-38(43(39,40)28-6-3-2-4-7-28)32-29(30)20-26(21-34-32)24-8-10-27(11-9-24)37-14-5-18-41-19-17-37/h2-4,6-7,20-25,27H,5,8-19H2,1H3
InChIKeyNPBNNUAFVVBNDC-UHFFFAOYSA-N
XLogP5.95
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.86
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-(benzenesulfonyl)-3-[2-(1-methylpiperidin-4-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-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane (CID 59239727) is 4-[4-[1-(benzenesulfonyl)-3-[2-(1-methylpiperidin-4-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-(1-methylpiperidin-4-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-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane is CN1CCC(c2nc(-c3cn(S(=O)(=O)c4ccccc4)c4ncc(C5CCC(N6CCCOCC6)CC5)cc34)cs2)CC1.
What is the InChIKey of 4-[4-[1-(benzenesulfonyl)-3-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane?
The InChIKey is NPBNNUAFVVBNDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N5O3S2/c1-36-15-12-25(13-16-36)33-35-31(23-42-33)30-22-38(43(39,40)28-6-3-2-4-7-28)32-29(30)20-26(21-34-32)24-8-10-27(11-9-24)37-14-5-18-41-19-17-37/h2-4,6-7,20-25,27H,5,8-19H2,1H3.
What are the key properties of 4-[4-[1-(benzenesulfonyl)-3-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane?
4-[4-[1-(benzenesulfonyl)-3-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane has a molecular weight of 619.86 g/mol, XLogP of 5.95, 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-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane is sourced from PubChem (CID 59239727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).