N-benzyl-N-(6-ethyl-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide

C28H28FN3O3S2 — CID 16862580

IUPACN-benzyl-N-(6-ethyl-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
SMILESCCc1ccc2nc(N(Cc3ccccc3)C(=O)C3CCCN(S(=O)(=O)c4ccc(F)cc4)C3)sc2c1
InChIInChI=1S/C28H28FN3O3S2/c1-2-20-10-15-25-26(17-20)36-28(30-25)32(18-21-7-4-3-5-8-21)27(33)22-9-6-16-31(19-22)37(34,35)24-13-11-23(29)12-14-24/h3-5,7-8,10-15,17,22H,2,6,9,16,18-19H2,1H3
InChIKeyPTKZZRSOLBNHMW-UHFFFAOYSA-N
MW537.68 g/mol
LogP5.63
Rot. Bonds7

About N-benzyl-N-(6-ethyl-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide

N-benzyl-N-(6-ethyl-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide (PubChem CID 16862580) has the molecular formula C28H28FN3O3S2 and a molecular weight of 537.68 g/mol. Its IUPAC name is N-benzyl-N-(6-ethyl-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound NameN-benzyl-N-(6-ethyl-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
PubChem CID16862580
Molecular FormulaC28H28FN3O3S2
Molecular Weight537.68 g/mol
Exact Mass537.16
IUPAC NameN-benzyl-N-(6-ethyl-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
SMILESCCc1ccc2nc(N(Cc3ccccc3)C(=O)C3CCCN(S(=O)(=O)c4ccc(F)cc4)C3)sc2c1
InChIInChI=1S/C28H28FN3O3S2/c1-2-20-10-15-25-26(17-20)36-28(30-25)32(18-21-7-4-3-5-8-21)27(33)22-9-6-16-31(19-22)37(34,35)24-13-11-23(29)12-14-24/h3-5,7-8,10-15,17,22H,2,6,9,16,18-19H2,1H3
InChIKeyPTKZZRSOLBNHMW-UHFFFAOYSA-N
XLogP5.63
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.68
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(benzenesulfonyl)-N-benzyl-N-(6-ethyl-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
CID 16862579
N-benzyl-1-(4-fluorophenyl)sulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
CID 16862578
1-(benzenesulfonyl)-N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
CID 16862626
N-benzyl-N-(6-ethyl-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 16827985
N-(6-ethyl-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonyl-N-(oxolan-2-ylmethyl)piperidine-3-carboxamide
CID 16862712
N-benzyl-N-(6-chloro-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 16863487
1-(benzenesulfonyl)-N-benzyl-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
CID 16862602
N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 16863665
1-(benzenesulfonyl)-N-[2-(dimethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
CID 16863679
1-(benzenesulfonyl)-N-(furan-2-ylmethyl)-N-(6-methyl-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
CID 16862703
N-benzyl-N-(4-fluoro-1,3-benzothiazol-2-yl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 16863479
N-benzyl-N-(4-ethoxy-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 16863476

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-(6-ethyl-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide?
The IUPAC name of N-benzyl-N-(6-ethyl-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide (CID 16862580) is N-benzyl-N-(6-ethyl-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide.
What is the SMILES notation for N-benzyl-N-(6-ethyl-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide?
The canonical SMILES for N-benzyl-N-(6-ethyl-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide is CCc1ccc2nc(N(Cc3ccccc3)C(=O)C3CCCN(S(=O)(=O)c4ccc(F)cc4)C3)sc2c1.
What is the InChIKey of N-benzyl-N-(6-ethyl-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide?
The InChIKey is PTKZZRSOLBNHMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN3O3S2/c1-2-20-10-15-25-26(17-20)36-28(30-25)32(18-21-7-4-3-5-8-21)27(33)22-9-6-16-31(19-22)37(34,35)24-13-11-23(29)12-14-24/h3-5,7-8,10-15,17,22H,2,6,9,16,18-19H2,1H3.
What are the key properties of N-benzyl-N-(6-ethyl-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide?
N-benzyl-N-(6-ethyl-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide has a molecular weight of 537.68 g/mol, XLogP of 5.63, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-(6-ethyl-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 16862580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).