N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide

C23H27FN4O3S2 — CID 16863665

IUPACN-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
SMILESCN(C)CCN(C(=O)C1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)c1nc2ccccc2s1
InChIInChI=1S/C23H27FN4O3S2/c1-26(2)14-15-28(23-25-20-7-3-4-8-21(20)32-23)22(29)17-6-5-13-27(16-17)33(30,31)19-11-9-18(24)10-12-19/h3-4,7-12,17H,5-6,13-16H2,1-2H3
InChIKeyCJDLFXNNBQZPEF-UHFFFAOYSA-N
MW490.63 g/mol
LogP3.43
Rot. Bonds7

About N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide

N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide (PubChem CID 16863665) has the molecular formula C23H27FN4O3S2 and a molecular weight of 490.63 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
PubChem CID16863665
Molecular FormulaC23H27FN4O3S2
Molecular Weight490.63 g/mol
Exact Mass490.15
IUPAC NameN-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
SMILESCN(C)CCN(C(=O)C1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)c1nc2ccccc2s1
InChIInChI=1S/C23H27FN4O3S2/c1-26(2)14-15-28(23-25-20-7-3-4-8-21(20)32-23)22(29)17-6-5-13-27(16-17)33(30,31)19-11-9-18(24)10-12-19/h3-4,7-12,17H,5-6,13-16H2,1-2H3
InChIKeyCJDLFXNNBQZPEF-UHFFFAOYSA-N
XLogP3.43
TPSA73.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.63
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(benzenesulfonyl)-N-[2-(dimethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
CID 16863679
1-(benzenesulfonyl)-N-[2-(dimethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
CID 16863715
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
N-(1,3-benzothiazol-2-yl)-1-(4-chlorophenyl)sulfonyl-N-[2-(dimethylamino)ethyl]pyrrolidine-2-carboxamide
CID 16923748
4-(azepan-1-ylsulfonyl)-N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride
CID 18576586
N-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-(3-methylpiperidin-1-yl)sulfonylbenzamide
CID 43985919
N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonyl-N-(oxolan-2-ylmethyl)piperidine-3-carboxamide
CID 16862765
N-(4-ethyl-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonyl-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
CID 16862544
N-(6-chloro-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonyl-N-(oxolan-2-ylmethyl)piperidine-3-carboxamide
CID 16862692
N-(6-ethyl-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonyl-N-(oxolan-2-ylmethyl)piperidine-3-carboxamide
CID 16862712
N-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-piperidin-1-ylsulfonylbenzamide
CID 41027051

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide (CID 16863665) is N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide is CN(C)CCN(C(=O)C1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)c1nc2ccccc2s1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide?
The InChIKey is CJDLFXNNBQZPEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN4O3S2/c1-26(2)14-15-28(23-25-20-7-3-4-8-21(20)32-23)22(29)17-6-5-13-27(16-17)33(30,31)19-11-9-18(24)10-12-19/h3-4,7-12,17H,5-6,13-16H2,1-2H3.
What are the key properties of N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide?
N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide has a molecular weight of 490.63 g/mol, XLogP of 3.43, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 16863665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).