N-benzyl-N-(4-fluoro-1,3-benzothiazol-2-yl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide

C27H26FN3O4S2 — CID 16863479

IUPACN-benzyl-N-(4-fluoro-1,3-benzothiazol-2-yl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2CCCC(C(=O)N(Cc3ccccc3)c3nc4c(F)cccc4s3)C2)cc1
InChIInChI=1S/C27H26FN3O4S2/c1-35-21-12-14-22(15-13-21)37(33,34)30-16-6-9-20(18-30)26(32)31(17-19-7-3-2-4-8-19)27-29-25-23(28)10-5-11-24(25)36-27/h2-5,7-8,10-15,20H,6,9,16-18H2,1H3
InChIKeyHVWWITFJIVCRAS-UHFFFAOYSA-N
MW539.65 g/mol
LogP5.08
Rot. Bonds7

About N-benzyl-N-(4-fluoro-1,3-benzothiazol-2-yl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide

N-benzyl-N-(4-fluoro-1,3-benzothiazol-2-yl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide (PubChem CID 16863479) has the molecular formula C27H26FN3O4S2 and a molecular weight of 539.65 g/mol. Its IUPAC name is N-benzyl-N-(4-fluoro-1,3-benzothiazol-2-yl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound NameN-benzyl-N-(4-fluoro-1,3-benzothiazol-2-yl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
PubChem CID16863479
Molecular FormulaC27H26FN3O4S2
Molecular Weight539.65 g/mol
Exact Mass539.13
IUPAC NameN-benzyl-N-(4-fluoro-1,3-benzothiazol-2-yl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2CCCC(C(=O)N(Cc3ccccc3)c3nc4c(F)cccc4s3)C2)cc1
InChIInChI=1S/C27H26FN3O4S2/c1-35-21-12-14-22(15-13-21)37(33,34)30-16-6-9-20(18-30)26(32)31(17-19-7-3-2-4-8-19)27-29-25-23(28)10-5-11-24(25)36-27/h2-5,7-8,10-15,20H,6,9,16-18H2,1H3
InChIKeyHVWWITFJIVCRAS-UHFFFAOYSA-N
XLogP5.08
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.65
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(benzenesulfonyl)-N-[2-(dimethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
CID 16863715
N-benzyl-N-(4-ethoxy-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 16863476
N-(4-chloro-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 16863530
N-benzyl-1-(4-fluorophenyl)sulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
CID 16862578
N-benzyl-N-(6-ethyl-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 16862580
1-(benzenesulfonyl)-N-benzyl-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
CID 16862602
N-benzyl-N-(6-chloro-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 16863487
(3R)-N-benzyl-N-ethyl-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 71737579
(3S)-N-benzyl-N-ethyl-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 71737581
1-(benzenesulfonyl)-N-benzyl-N-(6-ethyl-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
CID 16862579
N-(4-ethyl-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonyl-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
CID 16862544
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 16863584

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-(4-fluoro-1,3-benzothiazol-2-yl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide?
The IUPAC name of N-benzyl-N-(4-fluoro-1,3-benzothiazol-2-yl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide (CID 16863479) is N-benzyl-N-(4-fluoro-1,3-benzothiazol-2-yl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide.
What is the SMILES notation for N-benzyl-N-(4-fluoro-1,3-benzothiazol-2-yl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide?
The canonical SMILES for N-benzyl-N-(4-fluoro-1,3-benzothiazol-2-yl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide is COc1ccc(S(=O)(=O)N2CCCC(C(=O)N(Cc3ccccc3)c3nc4c(F)cccc4s3)C2)cc1.
What is the InChIKey of N-benzyl-N-(4-fluoro-1,3-benzothiazol-2-yl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide?
The InChIKey is HVWWITFJIVCRAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN3O4S2/c1-35-21-12-14-22(15-13-21)37(33,34)30-16-6-9-20(18-30)26(32)31(17-19-7-3-2-4-8-19)27-29-25-23(28)10-5-11-24(25)36-27/h2-5,7-8,10-15,20H,6,9,16-18H2,1H3.
What are the key properties of N-benzyl-N-(4-fluoro-1,3-benzothiazol-2-yl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide?
N-benzyl-N-(4-fluoro-1,3-benzothiazol-2-yl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide has a molecular weight of 539.65 g/mol, XLogP of 5.08, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-(4-fluoro-1,3-benzothiazol-2-yl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 16863479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).