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

C24H36N4OS — CID 143731585

IUPAC4-(5-cyclohexyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-methyl-1,3-thiazole;ethane;1,4-oxazepane
SMILESC1CNCCOC1.CC.Cc1nc(-c2c[nH]c3ncc(C4CCCCC4)cc23)cs1
InChIInChI=1S/C17H19N3S.C5H11NO.C2H6/c1-11-20-16(10-21-11)15-9-19-17-14(15)7-13(8-18-17)12-5-3-2-4-6-12;1-2-6-3-5-7-4-1;1-2/h7-10,12H,2-6H2,1H3,(H,18,19);6H,1-5H2;1-2H3
InChIKeyXRFISJZFNXHBIQ-UHFFFAOYSA-N
MW428.65 g/mol
LogP6.07
Rot. Bonds2

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

4-(5-cyclohexyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-methyl-1,3-thiazole;ethane;1,4-oxazepane (PubChem CID 143731585) has the molecular formula C24H36N4OS and a molecular weight of 428.65 g/mol. Its IUPAC name is 4-(5-cyclohexyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-methyl-1,3-thiazole;ethane;1,4-oxazepane.

Molecular Properties

Compound Name4-(5-cyclohexyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-methyl-1,3-thiazole;ethane;1,4-oxazepane
PubChem CID143731585
Molecular FormulaC24H36N4OS
Molecular Weight428.65 g/mol
Exact Mass428.26
IUPAC Name4-(5-cyclohexyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-methyl-1,3-thiazole;ethane;1,4-oxazepane
SMILESC1CNCCOC1.CC.Cc1nc(-c2c[nH]c3ncc(C4CCCCC4)cc23)cs1
InChIInChI=1S/C17H19N3S.C5H11NO.C2H6/c1-11-20-16(10-21-11)15-9-19-17-14(15)7-13(8-18-17)12-5-3-2-4-6-12;1-2-6-3-5-7-4-1;1-2/h7-10,12H,2-6H2,1H3,(H,18,19);6H,1-5H2;1-2H3
InChIKeyXRFISJZFNXHBIQ-UHFFFAOYSA-N
XLogP6.07
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.65
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-cyclohexyl-3-methyl-1H-pyrrolo[2,3-b]pyridine;ethane;molecular hydrogen;1,4-oxazepane
CID 143731575
4-(5-cyclohexyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-(1-methylpiperidin-4-yl)-1,3-thiazole
CID 24992116
4-[4-[3-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine
CID 24994988
5-cyclohexyl-3-iodo-1H-pyrrolo[2,3-b]pyridine
CID 59238866
(4-methylpiperazin-1-yl)-[4-[5-(4-morpholin-4-ylcyclohexyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]methanone
CID 24993424
sodium;4-[4-[1-(benzenesulfonyl)-3-[2-(1-methylpyrrolidin-2-yl)-1,3-thiazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane;4-[4-[3-[2-(1-methylpyrrolidin-2-yl)-1,3-thiazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane;hydroxide
CID 158275350
4-[4-[3-(4,5-dimethyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine;4-[4-[3-(2-ethoxy-1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine;4-[4-[3-(4-methyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine;4-[4-[3-(5-methyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine;4-[4-[3-(1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine;4-[4-[3-(1,3-thiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine
CID 162228556
4-[4-[3-(3-methyl-2,3-dihydro-1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine
CID 143731732
3-[2-(diethylamino)-1,3-thiazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile
CID 11709168
4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-cyclopropyl-1,3-thiazol-2-amine
CID 166327851
5-[4-(oxan-4-yl)phenyl]-3-pyridin-4-ylpyridin-2-amine;1,4-oxazepane
CID 155744979
N,N-diethyl-4-[3-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-amine
CID 143731812

Frequently Asked Questions

What is the IUPAC name of 4-(5-cyclohexyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-methyl-1,3-thiazole;ethane;1,4-oxazepane?
The IUPAC name of 4-(5-cyclohexyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-methyl-1,3-thiazole;ethane;1,4-oxazepane (CID 143731585) is 4-(5-cyclohexyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-methyl-1,3-thiazole;ethane;1,4-oxazepane.
What is the SMILES notation for 4-(5-cyclohexyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-methyl-1,3-thiazole;ethane;1,4-oxazepane?
The canonical SMILES for 4-(5-cyclohexyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-methyl-1,3-thiazole;ethane;1,4-oxazepane is C1CNCCOC1.CC.Cc1nc(-c2c[nH]c3ncc(C4CCCCC4)cc23)cs1.
What is the InChIKey of 4-(5-cyclohexyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-methyl-1,3-thiazole;ethane;1,4-oxazepane?
The InChIKey is XRFISJZFNXHBIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3S.C5H11NO.C2H6/c1-11-20-16(10-21-11)15-9-19-17-14(15)7-13(8-18-17)12-5-3-2-4-6-12;1-2-6-3-5-7-4-1;1-2/h7-10,12H,2-6H2,1H3,(H,18,19);6H,1-5H2;1-2H3.
What are the key properties of 4-(5-cyclohexyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-methyl-1,3-thiazole;ethane;1,4-oxazepane?
4-(5-cyclohexyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-methyl-1,3-thiazole;ethane;1,4-oxazepane has a molecular weight of 428.65 g/mol, XLogP of 6.07, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-cyclohexyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-methyl-1,3-thiazole;ethane;1,4-oxazepane is sourced from PubChem (CID 143731585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).