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

C21H21N3O3S — CID 29133366

IUPACmethyl 3-[[(3R)-3-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)N2CCC[C@@H](c3nc4ccccc4s3)C2)c1
InChIInChI=1S/C21H21N3O3S/c1-27-20(25)14-6-4-8-16(12-14)22-21(26)24-11-5-7-15(13-24)19-23-17-9-2-3-10-18(17)28-19/h2-4,6,8-10,12,15H,5,7,11,13H2,1H3,(H,22,26)/t15-/m1/s1
InChIKeyLWLZWILWCPGNIS-OAHLLOKOSA-N
MW395.48 g/mol
LogP4.49
Rot. Bonds3

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

methyl 3-[[(3R)-3-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]amino]benzoate (PubChem CID 29133366) has the molecular formula C21H21N3O3S and a molecular weight of 395.48 g/mol. Its IUPAC name is methyl 3-[[(3R)-3-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[(3R)-3-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]amino]benzoate
PubChem CID29133366
Molecular FormulaC21H21N3O3S
Molecular Weight395.48 g/mol
Exact Mass395.13
IUPAC Namemethyl 3-[[(3R)-3-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)N2CCC[C@@H](c3nc4ccccc4s3)C2)c1
InChIInChI=1S/C21H21N3O3S/c1-27-20(25)14-6-4-8-16(12-14)22-21(26)24-11-5-7-15(13-24)19-23-17-9-2-3-10-18(17)28-19/h2-4,6,8-10,12,15H,5,7,11,13H2,1H3,(H,22,26)/t15-/m1/s1
InChIKeyLWLZWILWCPGNIS-OAHLLOKOSA-N
XLogP4.49
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

[3-[(3R)-3-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]phenyl]urea
CID 9223949
methyl 3-[[2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]acetyl]amino]benzoate
CID 51171318
[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-bromophenyl)methanone
CID 26755514
3-[[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]acetyl]amino]-N-ethylbenzamide
CID 8679962
methyl 3-(pyrrolidine-1-carbonylamino)benzoate
CID 39732853
3-[(3S)-3-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-N-methylbenzenesulfonamide
CID 9232715
3-[(3R)-3-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-N-methylbenzenesulfonamide
CID 9232722
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-methylsulfanylethanone
CID 9233059
[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 16857612
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(4-methoxyphenoxy)ethanone
CID 8587379
N-(3-acetylphenyl)-2-[3-(1,3-benzothiazol-2-yl)azetidin-1-yl]acetamide
CID 71854602
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]pentane-1,4-dione
CID 9235219

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(3R)-3-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]amino]benzoate?
The IUPAC name of methyl 3-[[(3R)-3-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]amino]benzoate (CID 29133366) is methyl 3-[[(3R)-3-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[(3R)-3-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]amino]benzoate?
The canonical SMILES for methyl 3-[[(3R)-3-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]amino]benzoate is COC(=O)c1cccc(NC(=O)N2CCC[C@@H](c3nc4ccccc4s3)C2)c1.
What is the InChIKey of methyl 3-[[(3R)-3-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]amino]benzoate?
The InChIKey is LWLZWILWCPGNIS-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H21N3O3S/c1-27-20(25)14-6-4-8-16(12-14)22-21(26)24-11-5-7-15(13-24)19-23-17-9-2-3-10-18(17)28-19/h2-4,6,8-10,12,15H,5,7,11,13H2,1H3,(H,22,26)/t15-/m1/s1.
What are the key properties of methyl 3-[[(3R)-3-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]amino]benzoate?
methyl 3-[[(3R)-3-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]amino]benzoate has a molecular weight of 395.48 g/mol, XLogP of 4.49, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(3R)-3-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]amino]benzoate is sourced from PubChem (CID 29133366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).