2-[2-[5-(4-fluoro-4-methylcyclohexyl)sulfanylpyrrolo[2,3-b]pyridin-1-yl]-1,3-thiazol-5-yl]-1,3,4-oxadiazole

C19H18FN5OS2 — CID 167449015

IUPAC2-[2-[5-(4-fluoro-4-methylcyclohexyl)sulfanylpyrrolo[2,3-b]pyridin-1-yl]-1,3-thiazol-5-yl]-1,3,4-oxadiazole
SMILESCC1(F)CCC(Sc2cnc3c(ccn3-c3ncc(-c4nnco4)s3)c2)CC1
InChIInChI=1S/C19H18FN5OS2/c1-19(20)5-2-13(3-6-19)27-14-8-12-4-7-25(16(12)21-9-14)18-22-10-15(28-18)17-24-23-11-26-17/h4,7-11,13H,2-3,5-6H2,1H3
InChIKeyGPMSWDUUAISRPV-UHFFFAOYSA-N
MW415.52 g/mol
LogP5.29
Rot. Bonds4

About 2-[2-[5-(4-fluoro-4-methylcyclohexyl)sulfanylpyrrolo[2,3-b]pyridin-1-yl]-1,3-thiazol-5-yl]-1,3,4-oxadiazole

2-[2-[5-(4-fluoro-4-methylcyclohexyl)sulfanylpyrrolo[2,3-b]pyridin-1-yl]-1,3-thiazol-5-yl]-1,3,4-oxadiazole (PubChem CID 167449015) has the molecular formula C19H18FN5OS2 and a molecular weight of 415.52 g/mol. Its IUPAC name is 2-[2-[5-(4-fluoro-4-methylcyclohexyl)sulfanylpyrrolo[2,3-b]pyridin-1-yl]-1,3-thiazol-5-yl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[2-[5-(4-fluoro-4-methylcyclohexyl)sulfanylpyrrolo[2,3-b]pyridin-1-yl]-1,3-thiazol-5-yl]-1,3,4-oxadiazole
PubChem CID167449015
Molecular FormulaC19H18FN5OS2
Molecular Weight415.52 g/mol
Exact Mass415.09
IUPAC Name2-[2-[5-(4-fluoro-4-methylcyclohexyl)sulfanylpyrrolo[2,3-b]pyridin-1-yl]-1,3-thiazol-5-yl]-1,3,4-oxadiazole
SMILESCC1(F)CCC(Sc2cnc3c(ccn3-c3ncc(-c4nnco4)s3)c2)CC1
InChIInChI=1S/C19H18FN5OS2/c1-19(20)5-2-13(3-6-19)27-14-8-12-4-7-25(16(12)21-9-14)18-22-10-15(28-18)17-24-23-11-26-17/h4,7-11,13H,2-3,5-6H2,1H3
InChIKeyGPMSWDUUAISRPV-UHFFFAOYSA-N
XLogP5.29
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.52
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[5-(4-fluoro-4-methylcyclohexyl)sulfanylpyrrolo[2,3-b]pyridin-1-yl]-1,3-thiazol-5-yl]-1,3,4-oxadiazole?
The IUPAC name of 2-[2-[5-(4-fluoro-4-methylcyclohexyl)sulfanylpyrrolo[2,3-b]pyridin-1-yl]-1,3-thiazol-5-yl]-1,3,4-oxadiazole (CID 167449015) is 2-[2-[5-(4-fluoro-4-methylcyclohexyl)sulfanylpyrrolo[2,3-b]pyridin-1-yl]-1,3-thiazol-5-yl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-[2-[5-(4-fluoro-4-methylcyclohexyl)sulfanylpyrrolo[2,3-b]pyridin-1-yl]-1,3-thiazol-5-yl]-1,3,4-oxadiazole?
The canonical SMILES for 2-[2-[5-(4-fluoro-4-methylcyclohexyl)sulfanylpyrrolo[2,3-b]pyridin-1-yl]-1,3-thiazol-5-yl]-1,3,4-oxadiazole is CC1(F)CCC(Sc2cnc3c(ccn3-c3ncc(-c4nnco4)s3)c2)CC1.
What is the InChIKey of 2-[2-[5-(4-fluoro-4-methylcyclohexyl)sulfanylpyrrolo[2,3-b]pyridin-1-yl]-1,3-thiazol-5-yl]-1,3,4-oxadiazole?
The InChIKey is GPMSWDUUAISRPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN5OS2/c1-19(20)5-2-13(3-6-19)27-14-8-12-4-7-25(16(12)21-9-14)18-22-10-15(28-18)17-24-23-11-26-17/h4,7-11,13H,2-3,5-6H2,1H3.
What are the key properties of 2-[2-[5-(4-fluoro-4-methylcyclohexyl)sulfanylpyrrolo[2,3-b]pyridin-1-yl]-1,3-thiazol-5-yl]-1,3,4-oxadiazole?
2-[2-[5-(4-fluoro-4-methylcyclohexyl)sulfanylpyrrolo[2,3-b]pyridin-1-yl]-1,3-thiazol-5-yl]-1,3,4-oxadiazole has a molecular weight of 415.52 g/mol, XLogP of 5.29, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[5-(4-fluoro-4-methylcyclohexyl)sulfanylpyrrolo[2,3-b]pyridin-1-yl]-1,3-thiazol-5-yl]-1,3,4-oxadiazole is sourced from PubChem (CID 167449015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).