4-[4-[3-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]-1,4-oxazepane

C27H35N5OS — CID 24995300

IUPAC4-[4-[3-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]-1,4-oxazepane
SMILESCN1CCC(c2nc(-c3c[nH]c4ncc(C5=CCC(N6CCCOCC6)CC5)cc34)cs2)CC1
InChIInChI=1S/C27H35N5OS/c1-31-10-7-20(8-11-31)27-30-25(18-34-27)24-17-29-26-23(24)15-21(16-28-26)19-3-5-22(6-4-19)32-9-2-13-33-14-12-32/h3,15-18,20,22H,2,4-14H2,1H3,(H,28,29)
InChIKeyXHDYFDXOCZSUKY-UHFFFAOYSA-N
MW477.68 g/mol
LogP5.15
Rot. Bonds4

About 4-[4-[3-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]-1,4-oxazepane

4-[4-[3-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]-1,4-oxazepane (PubChem CID 24995300) has the molecular formula C27H35N5OS and a molecular weight of 477.68 g/mol. Its IUPAC name is 4-[4-[3-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]-1,4-oxazepane.

Molecular Properties

Compound Name4-[4-[3-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]-1,4-oxazepane
PubChem CID24995300
Molecular FormulaC27H35N5OS
Molecular Weight477.68 g/mol
Exact Mass477.26
IUPAC Name4-[4-[3-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]-1,4-oxazepane
SMILESCN1CCC(c2nc(-c3c[nH]c4ncc(C5=CCC(N6CCCOCC6)CC5)cc34)cs2)CC1
InChIInChI=1S/C27H35N5OS/c1-31-10-7-20(8-11-31)27-30-25(18-34-27)24-17-29-26-23(24)15-21(16-28-26)19-3-5-22(6-4-19)32-9-2-13-33-14-12-32/h3,15-18,20,22H,2,4-14H2,1H3,(H,28,29)
InChIKeyXHDYFDXOCZSUKY-UHFFFAOYSA-N
XLogP5.15
TPSA57.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.68
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]-1,4-oxazepane?
The IUPAC name of 4-[4-[3-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]-1,4-oxazepane (CID 24995300) is 4-[4-[3-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]-1,4-oxazepane.
What is the SMILES notation for 4-[4-[3-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]-1,4-oxazepane?
The canonical SMILES for 4-[4-[3-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]-1,4-oxazepane is CN1CCC(c2nc(-c3c[nH]c4ncc(C5=CCC(N6CCCOCC6)CC5)cc34)cs2)CC1.
What is the InChIKey of 4-[4-[3-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]-1,4-oxazepane?
The InChIKey is XHDYFDXOCZSUKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5OS/c1-31-10-7-20(8-11-31)27-30-25(18-34-27)24-17-29-26-23(24)15-21(16-28-26)19-3-5-22(6-4-19)32-9-2-13-33-14-12-32/h3,15-18,20,22H,2,4-14H2,1H3,(H,28,29).
What are the key properties of 4-[4-[3-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]-1,4-oxazepane?
4-[4-[3-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]-1,4-oxazepane has a molecular weight of 477.68 g/mol, XLogP of 5.15, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]-1,4-oxazepane is sourced from PubChem (CID 24995300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).