5-[4-fluoro-2-(1,2,3,6-tetrahydropyridin-4-yl)-1,3-benzothiazol-6-yl]-2-methylindazole-7-carbonitrile

C21H16FN5S — CID 151983638

IUPAC5-[4-fluoro-2-(1,2,3,6-tetrahydropyridin-4-yl)-1,3-benzothiazol-6-yl]-2-methylindazole-7-carbonitrile
SMILESCn1cc2cc(-c3cc(F)c4nc(C5=CCNCC5)sc4c3)cc(C#N)c2n1
InChIInChI=1S/C21H16FN5S/c1-27-11-16-7-13(6-15(10-23)19(16)26-27)14-8-17(22)20-18(9-14)28-21(25-20)12-2-4-24-5-3-12/h2,6-9,11,24H,3-5H2,1H3
InChIKeyUDFFLOJGYWYOHM-UHFFFAOYSA-N
MW389.46 g/mol
LogP4.24
Rot. Bonds2

About 5-[4-fluoro-2-(1,2,3,6-tetrahydropyridin-4-yl)-1,3-benzothiazol-6-yl]-2-methylindazole-7-carbonitrile

5-[4-fluoro-2-(1,2,3,6-tetrahydropyridin-4-yl)-1,3-benzothiazol-6-yl]-2-methylindazole-7-carbonitrile (PubChem CID 151983638) has the molecular formula C21H16FN5S and a molecular weight of 389.46 g/mol. Its IUPAC name is 5-[4-fluoro-2-(1,2,3,6-tetrahydropyridin-4-yl)-1,3-benzothiazol-6-yl]-2-methylindazole-7-carbonitrile.

Molecular Properties

Compound Name5-[4-fluoro-2-(1,2,3,6-tetrahydropyridin-4-yl)-1,3-benzothiazol-6-yl]-2-methylindazole-7-carbonitrile
PubChem CID151983638
Molecular FormulaC21H16FN5S
Molecular Weight389.46 g/mol
Exact Mass389.11
IUPAC Name5-[4-fluoro-2-(1,2,3,6-tetrahydropyridin-4-yl)-1,3-benzothiazol-6-yl]-2-methylindazole-7-carbonitrile
SMILESCn1cc2cc(-c3cc(F)c4nc(C5=CCNCC5)sc4c3)cc(C#N)c2n1
InChIInChI=1S/C21H16FN5S/c1-27-11-16-7-13(6-15(10-23)19(16)26-27)14-8-17(22)20-18(9-14)28-21(25-20)12-2-4-24-5-3-12/h2,6-9,11,24H,3-5H2,1H3
InChIKeyUDFFLOJGYWYOHM-UHFFFAOYSA-N
XLogP4.24
TPSA66.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[4-fluoro-2-(1,2,3,6-tetrahydropyridin-4-yl)-1,3-benzothiazol-6-yl]-2-methylindazole-7-carbonitrile?
The IUPAC name of 5-[4-fluoro-2-(1,2,3,6-tetrahydropyridin-4-yl)-1,3-benzothiazol-6-yl]-2-methylindazole-7-carbonitrile (CID 151983638) is 5-[4-fluoro-2-(1,2,3,6-tetrahydropyridin-4-yl)-1,3-benzothiazol-6-yl]-2-methylindazole-7-carbonitrile.
What is the SMILES notation for 5-[4-fluoro-2-(1,2,3,6-tetrahydropyridin-4-yl)-1,3-benzothiazol-6-yl]-2-methylindazole-7-carbonitrile?
The canonical SMILES for 5-[4-fluoro-2-(1,2,3,6-tetrahydropyridin-4-yl)-1,3-benzothiazol-6-yl]-2-methylindazole-7-carbonitrile is Cn1cc2cc(-c3cc(F)c4nc(C5=CCNCC5)sc4c3)cc(C#N)c2n1.
What is the InChIKey of 5-[4-fluoro-2-(1,2,3,6-tetrahydropyridin-4-yl)-1,3-benzothiazol-6-yl]-2-methylindazole-7-carbonitrile?
The InChIKey is UDFFLOJGYWYOHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN5S/c1-27-11-16-7-13(6-15(10-23)19(16)26-27)14-8-17(22)20-18(9-14)28-21(25-20)12-2-4-24-5-3-12/h2,6-9,11,24H,3-5H2,1H3.
What are the key properties of 5-[4-fluoro-2-(1,2,3,6-tetrahydropyridin-4-yl)-1,3-benzothiazol-6-yl]-2-methylindazole-7-carbonitrile?
5-[4-fluoro-2-(1,2,3,6-tetrahydropyridin-4-yl)-1,3-benzothiazol-6-yl]-2-methylindazole-7-carbonitrile has a molecular weight of 389.46 g/mol, XLogP of 4.24, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-fluoro-2-(1,2,3,6-tetrahydropyridin-4-yl)-1,3-benzothiazol-6-yl]-2-methylindazole-7-carbonitrile is sourced from PubChem (CID 151983638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).