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

C21H18FN5S — CID 150447217

IUPAC5-(4-fluoro-2-piperidin-4-yl-1,3-benzothiazol-6-yl)-2-methylindazole-7-carbonitrile
SMILESCn1cc2cc(-c3cc(F)c4nc(C5CCNCC5)sc4c3)cc(C#N)c2n1
InChIInChI=1S/C21H18FN5S/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/h6-9,11-12,24H,2-5H2,1H3
InChIKeyHNACPNWXPDXIKA-UHFFFAOYSA-N
MW391.48 g/mol
LogP4.33
Rot. Bonds2

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

5-(4-fluoro-2-piperidin-4-yl-1,3-benzothiazol-6-yl)-2-methylindazole-7-carbonitrile (PubChem CID 150447217) has the molecular formula C21H18FN5S and a molecular weight of 391.48 g/mol. Its IUPAC name is 5-(4-fluoro-2-piperidin-4-yl-1,3-benzothiazol-6-yl)-2-methylindazole-7-carbonitrile.

Molecular Properties

Compound Name5-(4-fluoro-2-piperidin-4-yl-1,3-benzothiazol-6-yl)-2-methylindazole-7-carbonitrile
PubChem CID150447217
Molecular FormulaC21H18FN5S
Molecular Weight391.48 g/mol
Exact Mass391.13
IUPAC Name5-(4-fluoro-2-piperidin-4-yl-1,3-benzothiazol-6-yl)-2-methylindazole-7-carbonitrile
SMILESCn1cc2cc(-c3cc(F)c4nc(C5CCNCC5)sc4c3)cc(C#N)c2n1
InChIInChI=1S/C21H18FN5S/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/h6-9,11-12,24H,2-5H2,1H3
InChIKeyHNACPNWXPDXIKA-UHFFFAOYSA-N
XLogP4.33
TPSA66.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.48
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

US11608337, Example 40
CID 132085886
(E)-2-(1,3-benzothiazol-2-yl)-3-[1-(2-cyanoethyl)-3-(4-fluorophenyl)pyrazol-4-yl]prop-2-enenitrile
CID 6089311
4-(1H-indol-5-ylmethylamino)-2-phenylthieno[2,3-b]pyridine-5-carbonitrile
CID 44449384
WO2022112919, Example 16
CID 163381241
13-[[1-[(3-Fluorophenyl)methyl]indazol-5-yl]amino]-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-12-carbonitrile
CID 58116904
2-(2,6-difluoro-phenyl)-5-(5-methyl-2-pyridazin-4-yl-thiazol-4-yl)-1H-indole
CID 58200484
2-[3-(4-Fluoropiperidin-1-yl)cyclobutyl]-6-(1-methylpyrazol-4-yl)-1,3-benzothiazole
CID 67145823
2-[(Z)-2-(1-ethylpyrazol-4-yl)prop-1-enyl]-6-[5-(trifluoromethyl)-3-pyridinyl]-1,3-benzothiazole
CID 70833091
5-(7-Fluoro-3-propan-2-ylindazol-1-yl)-2-piperidin-4-yl-1,3-thiazole
CID 71113025
N-methyl-3-[4-[[6-[5-(trifluoromethyl)-3-pyridinyl]-1,3-benzothiazol-2-yl]methyl]pyrazol-1-yl]prop-1-en-2-amine
CID 89012270
5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-(1,3-thiazol-5-ylmethyl)pyridin-3-amine
CID 90094651
6-[2-(4-fluoro-3-methylphenyl)-5-(1H-pyrazol-4-yl)-3-pyridinyl]-1,3-benzothiazole
CID 90095732

Frequently Asked Questions

What is the IUPAC name of 5-(4-fluoro-2-piperidin-4-yl-1,3-benzothiazol-6-yl)-2-methylindazole-7-carbonitrile?
The IUPAC name of 5-(4-fluoro-2-piperidin-4-yl-1,3-benzothiazol-6-yl)-2-methylindazole-7-carbonitrile (CID 150447217) is 5-(4-fluoro-2-piperidin-4-yl-1,3-benzothiazol-6-yl)-2-methylindazole-7-carbonitrile.
What is the SMILES notation for 5-(4-fluoro-2-piperidin-4-yl-1,3-benzothiazol-6-yl)-2-methylindazole-7-carbonitrile?
The canonical SMILES for 5-(4-fluoro-2-piperidin-4-yl-1,3-benzothiazol-6-yl)-2-methylindazole-7-carbonitrile is Cn1cc2cc(-c3cc(F)c4nc(C5CCNCC5)sc4c3)cc(C#N)c2n1.
What is the InChIKey of 5-(4-fluoro-2-piperidin-4-yl-1,3-benzothiazol-6-yl)-2-methylindazole-7-carbonitrile?
The InChIKey is HNACPNWXPDXIKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN5S/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/h6-9,11-12,24H,2-5H2,1H3.
What are the key properties of 5-(4-fluoro-2-piperidin-4-yl-1,3-benzothiazol-6-yl)-2-methylindazole-7-carbonitrile?
5-(4-fluoro-2-piperidin-4-yl-1,3-benzothiazol-6-yl)-2-methylindazole-7-carbonitrile has a molecular weight of 391.48 g/mol, XLogP of 4.33, 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-piperidin-4-yl-1,3-benzothiazol-6-yl)-2-methylindazole-7-carbonitrile is sourced from PubChem (CID 150447217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).