methyl 4-[[1-(6-fluoro-1,3-benzothiazol-2-yl)piperidine-4-carbonyl]amino]benzoate

C21H20FN3O3S — CID 90609797

IUPACmethyl 4-[[1-(6-fluoro-1,3-benzothiazol-2-yl)piperidine-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)C2CCN(c3nc4ccc(F)cc4s3)CC2)cc1
InChIInChI=1S/C21H20FN3O3S/c1-28-20(27)14-2-5-16(6-3-14)23-19(26)13-8-10-25(11-9-13)21-24-17-7-4-15(22)12-18(17)29-21/h2-7,12-13H,8-11H2,1H3,(H,23,26)
InChIKeyCZEIUOGIYDGSDK-UHFFFAOYSA-N
MW413.47 g/mol
LogP4.08
Rot. Bonds4

About methyl 4-[[1-(6-fluoro-1,3-benzothiazol-2-yl)piperidine-4-carbonyl]amino]benzoate

methyl 4-[[1-(6-fluoro-1,3-benzothiazol-2-yl)piperidine-4-carbonyl]amino]benzoate (PubChem CID 90609797) has the molecular formula C21H20FN3O3S and a molecular weight of 413.47 g/mol. Its IUPAC name is methyl 4-[[1-(6-fluoro-1,3-benzothiazol-2-yl)piperidine-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[1-(6-fluoro-1,3-benzothiazol-2-yl)piperidine-4-carbonyl]amino]benzoate
PubChem CID90609797
Molecular FormulaC21H20FN3O3S
Molecular Weight413.47 g/mol
Exact Mass413.12
IUPAC Namemethyl 4-[[1-(6-fluoro-1,3-benzothiazol-2-yl)piperidine-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)C2CCN(c3nc4ccc(F)cc4s3)CC2)cc1
InChIInChI=1S/C21H20FN3O3S/c1-28-20(27)14-2-5-16(6-3-14)23-19(26)13-8-10-25(11-9-13)21-24-17-7-4-15(22)12-18(17)29-21/h2-7,12-13H,8-11H2,1H3,(H,23,26)
InChIKeyCZEIUOGIYDGSDK-UHFFFAOYSA-N
XLogP4.08
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[1-(6-fluoro-1,3-benzothiazol-2-yl)piperidine-4-carbonyl]amino]benzoate with MolForge

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Related Compounds

1-(6-fluoro-1,3-benzothiazol-2-yl)-N-(4-hydroxyphenyl)piperidine-4-carboxamide
CID 90609783
1-(6-fluoro-1,3-benzothiazol-2-yl)-N-[4-(trifluoromethoxy)phenyl]piperidine-4-carboxamide
CID 90609789
N-(6-chloro-3-pyridinyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)piperidine-4-carboxamide
CID 90609907
1-(6-fluoro-1,3-benzothiazol-2-yl)-N-(2-methoxyphenyl)piperidine-4-carboxamide
CID 90609784
1-(6-fluoro-1,3-benzothiazol-2-yl)-N-(4-methoxyphenyl)azetidine-3-carboxamide
CID 121128467
N-(4-acetylphenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)piperidine-4-carboxamide
CID 20883697
1-(6-fluoro-1,3-benzothiazol-2-yl)-N-(4-hydroxyphenyl)azetidine-3-carboxamide
CID 121128464
1-(6-methoxy-1,3-benzothiazol-2-yl)-N-(3-methoxyphenyl)piperidine-4-carboxamide
CID 90611508
N-[4-(dimethylamino)phenyl]-1-(6-methoxy-1,3-benzothiazol-2-yl)piperidine-4-carboxamide
CID 90611514
1-(1,3-benzothiazol-2-yl)-N-(4-methoxyphenyl)piperidine-4-carboxamide
CID 43815632
N-(4-chlorophenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)azetidine-3-carboxamide
CID 121128456
methyl 4-[[1-(1,3-benzothiazol-2-yl)piperidine-3-carbonyl]amino]benzoate
CID 90610013

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[1-(6-fluoro-1,3-benzothiazol-2-yl)piperidine-4-carbonyl]amino]benzoate?
The IUPAC name of methyl 4-[[1-(6-fluoro-1,3-benzothiazol-2-yl)piperidine-4-carbonyl]amino]benzoate (CID 90609797) is methyl 4-[[1-(6-fluoro-1,3-benzothiazol-2-yl)piperidine-4-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[1-(6-fluoro-1,3-benzothiazol-2-yl)piperidine-4-carbonyl]amino]benzoate?
The canonical SMILES for methyl 4-[[1-(6-fluoro-1,3-benzothiazol-2-yl)piperidine-4-carbonyl]amino]benzoate is COC(=O)c1ccc(NC(=O)C2CCN(c3nc4ccc(F)cc4s3)CC2)cc1.
What is the InChIKey of methyl 4-[[1-(6-fluoro-1,3-benzothiazol-2-yl)piperidine-4-carbonyl]amino]benzoate?
The InChIKey is CZEIUOGIYDGSDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O3S/c1-28-20(27)14-2-5-16(6-3-14)23-19(26)13-8-10-25(11-9-13)21-24-17-7-4-15(22)12-18(17)29-21/h2-7,12-13H,8-11H2,1H3,(H,23,26).
What are the key properties of methyl 4-[[1-(6-fluoro-1,3-benzothiazol-2-yl)piperidine-4-carbonyl]amino]benzoate?
methyl 4-[[1-(6-fluoro-1,3-benzothiazol-2-yl)piperidine-4-carbonyl]amino]benzoate has a molecular weight of 413.47 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[1-(6-fluoro-1,3-benzothiazol-2-yl)piperidine-4-carbonyl]amino]benzoate is sourced from PubChem (CID 90609797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).