N-[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxamide

C21H20Cl2FN3O3S — CID 41137309

IUPACN-[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxamide
SMILESC[C@@H](NC(=O)C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C21H20Cl2FN3O3S/c1-12(15-10-18(24)17(23)11-16(15)22)25-21(28)13-6-8-27(9-7-13)20-14-4-2-3-5-19(14)31(29,30)26-20/h2-5,10-13H,6-9H2,1H3,(H,25,28)/t12-/m1/s1
InChIKeyPUHXJEXOFKNGOO-GFCCVEGCSA-N
MW484.38 g/mol
LogP4.17
Rot. Bonds3

About N-[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxamide

N-[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxamide (PubChem CID 41137309) has the molecular formula C21H20Cl2FN3O3S and a molecular weight of 484.38 g/mol. Its IUPAC name is N-[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxamide
PubChem CID41137309
Molecular FormulaC21H20Cl2FN3O3S
Molecular Weight484.38 g/mol
Exact Mass483.06
IUPAC NameN-[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxamide
SMILESC[C@@H](NC(=O)C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C21H20Cl2FN3O3S/c1-12(15-10-18(24)17(23)11-16(15)22)25-21(28)13-6-8-27(9-7-13)20-14-4-2-3-5-19(14)31(29,30)26-20/h2-5,10-13H,6-9H2,1H3,(H,25,28)/t12-/m1/s1
InChIKeyPUHXJEXOFKNGOO-GFCCVEGCSA-N
XLogP4.17
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.38
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxamide?
The IUPAC name of N-[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxamide (CID 41137309) is N-[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxamide.
What is the SMILES notation for N-[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxamide?
The canonical SMILES for N-[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxamide is C[C@@H](NC(=O)C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1)c1cc(F)c(Cl)cc1Cl.
What is the InChIKey of N-[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxamide?
The InChIKey is PUHXJEXOFKNGOO-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H20Cl2FN3O3S/c1-12(15-10-18(24)17(23)11-16(15)22)25-21(28)13-6-8-27(9-7-13)20-14-4-2-3-5-19(14)31(29,30)26-20/h2-5,10-13H,6-9H2,1H3,(H,25,28)/t12-/m1/s1.
What are the key properties of N-[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxamide?
N-[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxamide has a molecular weight of 484.38 g/mol, XLogP of 4.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxamide is sourced from PubChem (CID 41137309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).