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

C21H21N3O3S — CID 90610013

IUPACmethyl 4-[[1-(1,3-benzothiazol-2-yl)piperidine-3-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)C2CCCN(c3nc4ccccc4s3)C2)cc1
InChIInChI=1S/C21H21N3O3S/c1-27-20(26)14-8-10-16(11-9-14)22-19(25)15-5-4-12-24(13-15)21-23-17-6-2-3-7-18(17)28-21/h2-3,6-11,15H,4-5,12-13H2,1H3,(H,22,25)
InChIKeyCONIEYSMDCXORD-UHFFFAOYSA-N
MW395.48 g/mol
LogP3.94
Rot. Bonds4

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

methyl 4-[[1-(1,3-benzothiazol-2-yl)piperidine-3-carbonyl]amino]benzoate (PubChem CID 90610013) has the molecular formula C21H21N3O3S and a molecular weight of 395.48 g/mol. Its IUPAC name is methyl 4-[[1-(1,3-benzothiazol-2-yl)piperidine-3-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[1-(1,3-benzothiazol-2-yl)piperidine-3-carbonyl]amino]benzoate
PubChem CID90610013
Molecular FormulaC21H21N3O3S
Molecular Weight395.48 g/mol
Exact Mass395.13
IUPAC Namemethyl 4-[[1-(1,3-benzothiazol-2-yl)piperidine-3-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)C2CCCN(c3nc4ccccc4s3)C2)cc1
InChIInChI=1S/C21H21N3O3S/c1-27-20(26)14-8-10-16(11-9-14)22-19(25)15-5-4-12-24(13-15)21-23-17-6-2-3-7-18(17)28-21/h2-3,6-11,15H,4-5,12-13H2,1H3,(H,22,25)
InChIKeyCONIEYSMDCXORD-UHFFFAOYSA-N
XLogP3.94
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

1-(1,3-benzothiazol-2-yl)-N-(4-methylsulfanylphenyl)piperidine-3-carboxamide
CID 90609916
1-(1,3-benzothiazol-2-yl)-N-[4-(difluoromethoxy)phenyl]piperidine-3-carboxamide
CID 42961937
(3S)-1-(1,3-benzothiazol-2-yl)-N-[3-(cyclopropanecarbonylamino)phenyl]piperidine-3-carboxamide
CID 51950778
methyl 1-(1,3-benzothiazol-2-yl)piperidine-3-carboxylate
CID 113223222
(3R)-N-(4-amino-3,5-dichlorophenyl)-1-(1,3-benzothiazol-2-yl)piperidine-3-carboxamide
CID 97018001
1-(1,3-benzothiazol-2-yl)-N-[4-fluoro-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide
CID 90610037
1-(1,3-benzothiazol-2-yl)-N-(2-methoxyethyl)piperidine-3-carboxamide
CID 90609959
1-(1,3-benzothiazol-2-yl)-N-(2-methylpropyl)piperidine-3-carboxamide
CID 90609956
N-(4-acetamidophenyl)-1-(1,3-benzothiazol-2-yl)azetidine-3-carboxamide
CID 90604030
1-(1,3-benzothiazol-2-yl)-N-(4-methoxyphenyl)piperidine-4-carboxamide
CID 43815632
1-(1,3-benzothiazol-2-yl)-N-(1,3-thiazol-2-yl)piperidine-3-carboxamide
CID 90610044
butyl 4-[[1-(1,3-benzothiazol-2-yl)piperidine-4-carbonyl]amino]benzoate
CID 90609345

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[1-(1,3-benzothiazol-2-yl)piperidine-3-carbonyl]amino]benzoate?
The IUPAC name of methyl 4-[[1-(1,3-benzothiazol-2-yl)piperidine-3-carbonyl]amino]benzoate (CID 90610013) is methyl 4-[[1-(1,3-benzothiazol-2-yl)piperidine-3-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[1-(1,3-benzothiazol-2-yl)piperidine-3-carbonyl]amino]benzoate?
The canonical SMILES for methyl 4-[[1-(1,3-benzothiazol-2-yl)piperidine-3-carbonyl]amino]benzoate is COC(=O)c1ccc(NC(=O)C2CCCN(c3nc4ccccc4s3)C2)cc1.
What is the InChIKey of methyl 4-[[1-(1,3-benzothiazol-2-yl)piperidine-3-carbonyl]amino]benzoate?
The InChIKey is CONIEYSMDCXORD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3S/c1-27-20(26)14-8-10-16(11-9-14)22-19(25)15-5-4-12-24(13-15)21-23-17-6-2-3-7-18(17)28-21/h2-3,6-11,15H,4-5,12-13H2,1H3,(H,22,25).
What are the key properties of methyl 4-[[1-(1,3-benzothiazol-2-yl)piperidine-3-carbonyl]amino]benzoate?
methyl 4-[[1-(1,3-benzothiazol-2-yl)piperidine-3-carbonyl]amino]benzoate has a molecular weight of 395.48 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[1-(1,3-benzothiazol-2-yl)piperidine-3-carbonyl]amino]benzoate is sourced from PubChem (CID 90610013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).