2-[4-(2,3,4,5,6-pentafluorophenyl)piperidin-1-yl]-1,3-benzothiazole

C18H13F5N2S — CID 175245982

IUPAC2-[4-(2,3,4,5,6-pentafluorophenyl)piperidin-1-yl]-1,3-benzothiazole
SMILESFc1c(F)c(F)c(C2CCN(c3nc4ccccc4s3)CC2)c(F)c1F
InChIInChI=1S/C18H13F5N2S/c19-13-12(14(20)16(22)17(23)15(13)21)9-5-7-25(8-6-9)18-24-10-3-1-2-4-11(10)26-18/h1-4,9H,5-8H2
InChIKeyWFCNESJUVMBLQB-UHFFFAOYSA-N
MW384.37 g/mol
LogP5.38
Rot. Bonds2

About 2-[4-(2,3,4,5,6-pentafluorophenyl)piperidin-1-yl]-1,3-benzothiazole

2-[4-(2,3,4,5,6-pentafluorophenyl)piperidin-1-yl]-1,3-benzothiazole (PubChem CID 175245982) has the molecular formula C18H13F5N2S and a molecular weight of 384.37 g/mol. Its IUPAC name is 2-[4-(2,3,4,5,6-pentafluorophenyl)piperidin-1-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[4-(2,3,4,5,6-pentafluorophenyl)piperidin-1-yl]-1,3-benzothiazole
PubChem CID175245982
Molecular FormulaC18H13F5N2S
Molecular Weight384.37 g/mol
Exact Mass384.07
IUPAC Name2-[4-(2,3,4,5,6-pentafluorophenyl)piperidin-1-yl]-1,3-benzothiazole
SMILESFc1c(F)c(F)c(C2CCN(c3nc4ccccc4s3)CC2)c(F)c1F
InChIInChI=1S/C18H13F5N2S/c19-13-12(14(20)16(22)17(23)15(13)21)9-5-7-25(8-6-9)18-24-10-3-1-2-4-11(10)26-18/h1-4,9H,5-8H2
InChIKeyWFCNESJUVMBLQB-UHFFFAOYSA-N
XLogP5.38
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.37
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-[4-(2,3-dimethylphenyl)piperidin-1-yl]-1,3-benzothiazole
CID 174497985
1-(1,3-benzothiazol-2-yl)pyrrolidin-3-amine
CID 62068037
4-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]morpholine
CID 171691387
2-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]-1,3-benzothiazole
CID 174498305
1-(1,3-benzothiazol-2-yl)-N,N-dimethylpyrrolidin-3-amine
CID 141142598
[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 46808360
2-piperazin-1-yl-1,3-benzothiazole;hydrochloride
CID 45286058
2-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-1,3-benzothiazole
CID 56671917
2-(3-chloro-4-methylpiperidin-1-yl)-1,3-benzothiazole
CID 102960755
3-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]propanoic acid
CID 62215979
2-[4-(5-fluoro-6-methylpyrimidin-4-yl)piperazin-1-yl]-1,3-benzothiazole
CID 163344643
[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-[1-(4-fluorophenyl)cyclopropyl]methanone
CID 72896588

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,3,4,5,6-pentafluorophenyl)piperidin-1-yl]-1,3-benzothiazole?
The IUPAC name of 2-[4-(2,3,4,5,6-pentafluorophenyl)piperidin-1-yl]-1,3-benzothiazole (CID 175245982) is 2-[4-(2,3,4,5,6-pentafluorophenyl)piperidin-1-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-[4-(2,3,4,5,6-pentafluorophenyl)piperidin-1-yl]-1,3-benzothiazole?
The canonical SMILES for 2-[4-(2,3,4,5,6-pentafluorophenyl)piperidin-1-yl]-1,3-benzothiazole is Fc1c(F)c(F)c(C2CCN(c3nc4ccccc4s3)CC2)c(F)c1F.
What is the InChIKey of 2-[4-(2,3,4,5,6-pentafluorophenyl)piperidin-1-yl]-1,3-benzothiazole?
The InChIKey is WFCNESJUVMBLQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F5N2S/c19-13-12(14(20)16(22)17(23)15(13)21)9-5-7-25(8-6-9)18-24-10-3-1-2-4-11(10)26-18/h1-4,9H,5-8H2.
What are the key properties of 2-[4-(2,3,4,5,6-pentafluorophenyl)piperidin-1-yl]-1,3-benzothiazole?
2-[4-(2,3,4,5,6-pentafluorophenyl)piperidin-1-yl]-1,3-benzothiazole has a molecular weight of 384.37 g/mol, XLogP of 5.38, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,3,4,5,6-pentafluorophenyl)piperidin-1-yl]-1,3-benzothiazole is sourced from PubChem (CID 175245982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).