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5-[2-(2-methyl-1,3-thiazol-5-yl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile

C24H21N3O2S — CID 118551919

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC5-[2-(2-methyl-1,3-thiazol-5-yl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESCc1ncc(-c2cc3c(-c4ccc(OC5CCOCC5)c(C#N)c4)cccc3[nH]2)s1
InChIInChI=1S/C24H21N3O2S/c1-15-26-14-24(30-15)22-12-20-19(3-2-4-21(20)27-22)16-5-6-23(17(11-16)13-25)29-18-7-9-28-10-8-18/h2-6,11-12,14,18,27H,7-10H2,1H3
InChIKeyBOMIELIKEJKWCP-UHFFFAOYSA-N
MW415.52 g/mol
LogP5.70
Rot. Bonds4

About 5-[2-(2-methyl-1,3-thiazol-5-yl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile

5-[2-(2-methyl-1,3-thiazol-5-yl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile (PubChem CID 118551919) has the molecular formula C24H21N3O2S and a molecular weight of 415.52 g/mol. Its IUPAC name is 5-[2-(2-methyl-1,3-thiazol-5-yl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile.

Molecular Properties

Compound Name5-[2-(2-methyl-1,3-thiazol-5-yl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile
PubChem CID118551919
Molecular FormulaC24H21N3O2S
Molecular Weight415.52 g/mol
Exact Mass415.14
IUPAC Name5-[2-(2-methyl-1,3-thiazol-5-yl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESCc1ncc(-c2cc3c(-c4ccc(OC5CCOCC5)c(C#N)c4)cccc3[nH]2)s1
InChIInChI=1S/C24H21N3O2S/c1-15-26-14-24(30-15)22-12-20-19(3-2-4-21(20)27-22)16-5-6-23(17(11-16)13-25)29-18-7-9-28-10-8-18/h2-6,11-12,14,18,27H,7-10H2,1H3
InChIKeyBOMIELIKEJKWCP-UHFFFAOYSA-N
XLogP5.70
TPSA70.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.52
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(2-methyl-1,3-thiazol-5-yl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The IUPAC name of 5-[2-(2-methyl-1,3-thiazol-5-yl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile (CID 118551919) is 5-[2-(2-methyl-1,3-thiazol-5-yl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile.
What is the SMILES notation for 5-[2-(2-methyl-1,3-thiazol-5-yl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The canonical SMILES for 5-[2-(2-methyl-1,3-thiazol-5-yl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile is Cc1ncc(-c2cc3c(-c4ccc(OC5CCOCC5)c(C#N)c4)cccc3[nH]2)s1.
What is the InChIKey of 5-[2-(2-methyl-1,3-thiazol-5-yl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The InChIKey is BOMIELIKEJKWCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O2S/c1-15-26-14-24(30-15)22-12-20-19(3-2-4-21(20)27-22)16-5-6-23(17(11-16)13-25)29-18-7-9-28-10-8-18/h2-6,11-12,14,18,27H,7-10H2,1H3.
What are the key properties of 5-[2-(2-methyl-1,3-thiazol-5-yl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile?
5-[2-(2-methyl-1,3-thiazol-5-yl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile has a molecular weight of 415.52 g/mol, XLogP of 5.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2-methyl-1,3-thiazol-5-yl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile is sourced from PubChem (CID 118551919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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