N-[2-(3,4-difluorophenyl)-1,3-benzothiazol-5-yl]-4-fluoropiperidine-1-carboxamide

C19H16F3N3OS — CID 130247063

IUPACN-[2-(3,4-difluorophenyl)-1,3-benzothiazol-5-yl]-4-fluoropiperidine-1-carboxamide
SMILESO=C(Nc1ccc2sc(-c3ccc(F)c(F)c3)nc2c1)N1CCC(F)CC1
InChIInChI=1S/C19H16F3N3OS/c20-12-5-7-25(8-6-12)19(26)23-13-2-4-17-16(10-13)24-18(27-17)11-1-3-14(21)15(22)9-11/h1-4,9-10,12H,5-8H2,(H,23,26)
InChIKeyGIARNXDXANVERW-UHFFFAOYSA-N
MW391.42 g/mol
LogP5.21
Rot. Bonds2

About N-[2-(3,4-difluorophenyl)-1,3-benzothiazol-5-yl]-4-fluoropiperidine-1-carboxamide

N-[2-(3,4-difluorophenyl)-1,3-benzothiazol-5-yl]-4-fluoropiperidine-1-carboxamide (PubChem CID 130247063) has the molecular formula C19H16F3N3OS and a molecular weight of 391.42 g/mol. Its IUPAC name is N-[2-(3,4-difluorophenyl)-1,3-benzothiazol-5-yl]-4-fluoropiperidine-1-carboxamide.

Molecular Properties

Compound NameN-[2-(3,4-difluorophenyl)-1,3-benzothiazol-5-yl]-4-fluoropiperidine-1-carboxamide
PubChem CID130247063
Molecular FormulaC19H16F3N3OS
Molecular Weight391.42 g/mol
Exact Mass391.10
IUPAC NameN-[2-(3,4-difluorophenyl)-1,3-benzothiazol-5-yl]-4-fluoropiperidine-1-carboxamide
SMILESO=C(Nc1ccc2sc(-c3ccc(F)c(F)c3)nc2c1)N1CCC(F)CC1
InChIInChI=1S/C19H16F3N3OS/c20-12-5-7-25(8-6-12)19(26)23-13-2-4-17-16(10-13)24-18(27-17)11-1-3-14(21)15(22)9-11/h1-4,9-10,12H,5-8H2,(H,23,26)
InChIKeyGIARNXDXANVERW-UHFFFAOYSA-N
XLogP5.21
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.42
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-difluorophenyl)-1,3-benzothiazol-5-yl]-4-fluoropiperidine-1-carboxamide?
The IUPAC name of N-[2-(3,4-difluorophenyl)-1,3-benzothiazol-5-yl]-4-fluoropiperidine-1-carboxamide (CID 130247063) is N-[2-(3,4-difluorophenyl)-1,3-benzothiazol-5-yl]-4-fluoropiperidine-1-carboxamide.
What is the SMILES notation for N-[2-(3,4-difluorophenyl)-1,3-benzothiazol-5-yl]-4-fluoropiperidine-1-carboxamide?
The canonical SMILES for N-[2-(3,4-difluorophenyl)-1,3-benzothiazol-5-yl]-4-fluoropiperidine-1-carboxamide is O=C(Nc1ccc2sc(-c3ccc(F)c(F)c3)nc2c1)N1CCC(F)CC1.
What is the InChIKey of N-[2-(3,4-difluorophenyl)-1,3-benzothiazol-5-yl]-4-fluoropiperidine-1-carboxamide?
The InChIKey is GIARNXDXANVERW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N3OS/c20-12-5-7-25(8-6-12)19(26)23-13-2-4-17-16(10-13)24-18(27-17)11-1-3-14(21)15(22)9-11/h1-4,9-10,12H,5-8H2,(H,23,26).
What are the key properties of N-[2-(3,4-difluorophenyl)-1,3-benzothiazol-5-yl]-4-fluoropiperidine-1-carboxamide?
N-[2-(3,4-difluorophenyl)-1,3-benzothiazol-5-yl]-4-fluoropiperidine-1-carboxamide has a molecular weight of 391.42 g/mol, XLogP of 5.21, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-difluorophenyl)-1,3-benzothiazol-5-yl]-4-fluoropiperidine-1-carboxamide is sourced from PubChem (CID 130247063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).