N-(5-chloro-1,3-benzothiazol-2-yl)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]piperidine-1-carboxamide

C21H19Cl2FN4O3S — CID 167345608

IUPACN-(5-chloro-1,3-benzothiazol-2-yl)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]piperidine-1-carboxamide
SMILESO=C(COc1ccc(Cl)c(F)c1)NC1CCN(C(=O)Nc2nc3cc(Cl)ccc3s2)CC1
InChIInChI=1S/C21H19Cl2FN4O3S/c22-12-1-4-18-17(9-12)26-20(32-18)27-21(30)28-7-5-13(6-8-28)25-19(29)11-31-14-2-3-15(23)16(24)10-14/h1-4,9-10,13H,5-8,11H2,(H,25,29)(H,26,27,30)
InChIKeyBDGHZMLRWFWYPR-UHFFFAOYSA-N
MW497.38 g/mol
LogP4.93
Rot. Bonds5

About N-(5-chloro-1,3-benzothiazol-2-yl)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]piperidine-1-carboxamide

N-(5-chloro-1,3-benzothiazol-2-yl)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]piperidine-1-carboxamide (PubChem CID 167345608) has the molecular formula C21H19Cl2FN4O3S and a molecular weight of 497.38 g/mol. Its IUPAC name is N-(5-chloro-1,3-benzothiazol-2-yl)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]piperidine-1-carboxamide.

Molecular Properties

Compound NameN-(5-chloro-1,3-benzothiazol-2-yl)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]piperidine-1-carboxamide
PubChem CID167345608
Molecular FormulaC21H19Cl2FN4O3S
Molecular Weight497.38 g/mol
Exact Mass496.05
IUPAC NameN-(5-chloro-1,3-benzothiazol-2-yl)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]piperidine-1-carboxamide
SMILESO=C(COc1ccc(Cl)c(F)c1)NC1CCN(C(=O)Nc2nc3cc(Cl)ccc3s2)CC1
InChIInChI=1S/C21H19Cl2FN4O3S/c22-12-1-4-18-17(9-12)26-20(32-18)27-21(30)28-7-5-13(6-8-28)25-19(29)11-31-14-2-3-15(23)16(24)10-14/h1-4,9-10,13H,5-8,11H2,(H,25,29)(H,26,27,30)
InChIKeyBDGHZMLRWFWYPR-UHFFFAOYSA-N
XLogP4.93
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.38
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-chloro-3-fluorophenoxy)-N-[1-(2-cyclobutyloxyacetyl)piperidin-4-yl]acetamide
CID 139517542
6-chloro-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]piperidin-1-yl]quinoline-2-carboxamide
CID 146458048
N-(5-chloro-1,3-benzothiazol-2-yl)-4-[4-[(4-chloro-3-fluorophenoxy)methyl]pyrazol-1-yl]cyclohexane-1-carboxamide
CID 167408981
2-(4-chloro-3-fluorophenoxy)-N-[1-[2-[3-(trifluoromethoxy)cyclobutyl]oxyacetyl]piperidin-4-yl]acetamide
CID 139517499
2-(4-chlorophenoxy)-N-[1-(3,4-dichlorobenzoyl)piperidin-4-yl]acetamide
CID 108554297
2-(4-chloro-3-fluorophenoxy)-N-[1-[[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]piperidin-4-yl]acetamide
CID 146458131
N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-(3,4-dichlorophenoxy)acetamide
CID 46596758
2-(4-chlorophenoxy)-N-[1-(2,4-dichlorobenzoyl)piperidin-4-yl]acetamide
CID 108561475
4-[[2-(4-chlorophenoxy)acetyl]amino]piperidine-1-carboxylic acid
CID 68885629
2-chloro-5-[2-[[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]piperidin-1-yl]amino]-2-oxoethoxy]-N-hydroxybenzeneamine oxide
CID 163994338
tert-butyl (3R)-3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]piperidine-1-carboxylate
CID 175746278
2-(4-chloro-3-fluorophenoxy)-N-[(3S,6R)-6-[3-(trifluoromethoxy)pyrrolidine-1-carbonyl]oxan-3-yl]acetamide
CID 164785900

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-1,3-benzothiazol-2-yl)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]piperidine-1-carboxamide?
The IUPAC name of N-(5-chloro-1,3-benzothiazol-2-yl)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]piperidine-1-carboxamide (CID 167345608) is N-(5-chloro-1,3-benzothiazol-2-yl)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]piperidine-1-carboxamide.
What is the SMILES notation for N-(5-chloro-1,3-benzothiazol-2-yl)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]piperidine-1-carboxamide?
The canonical SMILES for N-(5-chloro-1,3-benzothiazol-2-yl)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]piperidine-1-carboxamide is O=C(COc1ccc(Cl)c(F)c1)NC1CCN(C(=O)Nc2nc3cc(Cl)ccc3s2)CC1.
What is the InChIKey of N-(5-chloro-1,3-benzothiazol-2-yl)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]piperidine-1-carboxamide?
The InChIKey is BDGHZMLRWFWYPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2FN4O3S/c22-12-1-4-18-17(9-12)26-20(32-18)27-21(30)28-7-5-13(6-8-28)25-19(29)11-31-14-2-3-15(23)16(24)10-14/h1-4,9-10,13H,5-8,11H2,(H,25,29)(H,26,27,30).
What are the key properties of N-(5-chloro-1,3-benzothiazol-2-yl)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]piperidine-1-carboxamide?
N-(5-chloro-1,3-benzothiazol-2-yl)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]piperidine-1-carboxamide has a molecular weight of 497.38 g/mol, XLogP of 4.93, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-1,3-benzothiazol-2-yl)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]piperidine-1-carboxamide is sourced from PubChem (CID 167345608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).