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

C22H28N4OS — CID 24994353

IUPAC4-[4-[3-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane
SMILESCc1nc(-c2c[nH]c3ncc(C4CCC(N5CCCOCC5)CC4)cc23)cs1
InChIInChI=1S/C22H28N4OS/c1-15-25-21(14-28-15)20-13-24-22-19(20)11-17(12-23-22)16-3-5-18(6-4-16)26-7-2-9-27-10-8-26/h11-14,16,18H,2-10H2,1H3,(H,23,24)
InChIKeyACYXDNRYXIXCLP-UHFFFAOYSA-N
MW396.56 g/mol
LogP4.74
Rot. Bonds3

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

4-[4-[3-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane (PubChem CID 24994353) has the molecular formula C22H28N4OS and a molecular weight of 396.56 g/mol. Its IUPAC name is 4-[4-[3-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane.

Molecular Properties

Compound Name4-[4-[3-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane
PubChem CID24994353
Molecular FormulaC22H28N4OS
Molecular Weight396.56 g/mol
Exact Mass396.20
IUPAC Name4-[4-[3-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane
SMILESCc1nc(-c2c[nH]c3ncc(C4CCC(N5CCCOCC5)CC4)cc23)cs1
InChIInChI=1S/C22H28N4OS/c1-15-25-21(14-28-15)20-13-24-22-19(20)11-17(12-23-22)16-3-5-18(6-4-16)26-7-2-9-27-10-8-26/h11-14,16,18H,2-10H2,1H3,(H,23,24)
InChIKeyACYXDNRYXIXCLP-UHFFFAOYSA-N
XLogP4.74
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.56
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane?
The IUPAC name of 4-[4-[3-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane (CID 24994353) is 4-[4-[3-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane.
What is the SMILES notation for 4-[4-[3-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane?
The canonical SMILES for 4-[4-[3-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane is Cc1nc(-c2c[nH]c3ncc(C4CCC(N5CCCOCC5)CC4)cc23)cs1.
What is the InChIKey of 4-[4-[3-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane?
The InChIKey is ACYXDNRYXIXCLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4OS/c1-15-25-21(14-28-15)20-13-24-22-19(20)11-17(12-23-22)16-3-5-18(6-4-16)26-7-2-9-27-10-8-26/h11-14,16,18H,2-10H2,1H3,(H,23,24).
What are the key properties of 4-[4-[3-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane?
4-[4-[3-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane has a molecular weight of 396.56 g/mol, XLogP of 4.74, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane is sourced from PubChem (CID 24994353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).