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

C22H23N3O4S — CID 90611521

IUPACmethyl 2-[[1-(6-methoxy-1,3-benzothiazol-2-yl)piperidine-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)C1CCN(c2nc3ccc(OC)cc3s2)CC1
InChIInChI=1S/C22H23N3O4S/c1-28-15-7-8-18-19(13-15)30-22(24-18)25-11-9-14(10-12-25)20(26)23-17-6-4-3-5-16(17)21(27)29-2/h3-8,13-14H,9-12H2,1-2H3,(H,23,26)
InChIKeyMYHQPXLHYLVWAO-UHFFFAOYSA-N
MW425.51 g/mol
LogP3.95
Rot. Bonds5

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

methyl 2-[[1-(6-methoxy-1,3-benzothiazol-2-yl)piperidine-4-carbonyl]amino]benzoate (PubChem CID 90611521) has the molecular formula C22H23N3O4S and a molecular weight of 425.51 g/mol. Its IUPAC name is methyl 2-[[1-(6-methoxy-1,3-benzothiazol-2-yl)piperidine-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[1-(6-methoxy-1,3-benzothiazol-2-yl)piperidine-4-carbonyl]amino]benzoate
PubChem CID90611521
Molecular FormulaC22H23N3O4S
Molecular Weight425.51 g/mol
Exact Mass425.14
IUPAC Namemethyl 2-[[1-(6-methoxy-1,3-benzothiazol-2-yl)piperidine-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)C1CCN(c2nc3ccc(OC)cc3s2)CC1
InChIInChI=1S/C22H23N3O4S/c1-28-15-7-8-18-19(13-15)30-22(24-18)25-11-9-14(10-12-25)20(26)23-17-6-4-3-5-16(17)21(27)29-2/h3-8,13-14H,9-12H2,1-2H3,(H,23,26)
InChIKeyMYHQPXLHYLVWAO-UHFFFAOYSA-N
XLogP3.95
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

N-(2-hydroxyphenyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)piperidine-4-carboxamide
CID 90611504
1-(6-methoxy-1,3-benzothiazol-2-yl)-N-(2-phenoxyphenyl)piperidine-4-carboxamide
CID 90611573
1-(6-methoxy-1,3-benzothiazol-2-yl)-N-(3-methoxyphenyl)piperidine-4-carboxamide
CID 90611508
N-(2,4-dimethylphenyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)piperidine-4-carboxamide
CID 90611532
1-(6-methoxy-1,3-benzothiazol-2-yl)-N-methylpiperidine-4-carboxamide
CID 71802530
N-methoxy-1-(6-methoxy-1,3-benzothiazol-2-yl)piperidine-4-carboxamide
CID 90611632
1-(1,3-benzothiazol-2-yl)-N-(2,5-dimethoxyphenyl)piperidine-4-carboxamide
CID 43815637
1-(6-fluoro-1,3-benzothiazol-2-yl)-N-(2-methoxyphenyl)piperidine-4-carboxamide
CID 90609784
1-(6-methoxy-1,3-benzothiazol-2-yl)-N-(5-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide
CID 90611616
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
1-(6-methoxy-1,3-benzothiazol-2-yl)-N-[2-(2-methoxyphenyl)ethyl]piperidine-4-carboxamide
CID 90611479

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-(6-methoxy-1,3-benzothiazol-2-yl)piperidine-4-carbonyl]amino]benzoate?
The IUPAC name of methyl 2-[[1-(6-methoxy-1,3-benzothiazol-2-yl)piperidine-4-carbonyl]amino]benzoate (CID 90611521) is methyl 2-[[1-(6-methoxy-1,3-benzothiazol-2-yl)piperidine-4-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[1-(6-methoxy-1,3-benzothiazol-2-yl)piperidine-4-carbonyl]amino]benzoate?
The canonical SMILES for methyl 2-[[1-(6-methoxy-1,3-benzothiazol-2-yl)piperidine-4-carbonyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)C1CCN(c2nc3ccc(OC)cc3s2)CC1.
What is the InChIKey of methyl 2-[[1-(6-methoxy-1,3-benzothiazol-2-yl)piperidine-4-carbonyl]amino]benzoate?
The InChIKey is MYHQPXLHYLVWAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4S/c1-28-15-7-8-18-19(13-15)30-22(24-18)25-11-9-14(10-12-25)20(26)23-17-6-4-3-5-16(17)21(27)29-2/h3-8,13-14H,9-12H2,1-2H3,(H,23,26).
What are the key properties of methyl 2-[[1-(6-methoxy-1,3-benzothiazol-2-yl)piperidine-4-carbonyl]amino]benzoate?
methyl 2-[[1-(6-methoxy-1,3-benzothiazol-2-yl)piperidine-4-carbonyl]amino]benzoate has a molecular weight of 425.51 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[1-(6-methoxy-1,3-benzothiazol-2-yl)piperidine-4-carbonyl]amino]benzoate is sourced from PubChem (CID 90611521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).