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

C23H25N3O3S — CID 39335890

IUPACmethyl (2S)-2-[[(3R)-3-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCC[C@@H](c2nc3ccccc3s2)C1
InChIInChI=1S/C23H25N3O3S/c1-29-22(27)19(14-16-8-3-2-4-9-16)25-23(28)26-13-7-10-17(15-26)21-24-18-11-5-6-12-20(18)30-21/h2-6,8-9,11-12,17,19H,7,10,13-15H2,1H3,(H,25,28)/t17-,19+/m1/s1
InChIKeyYQHVOPJQWWJACB-MJGOQNOKSA-N
MW423.54 g/mol
LogP3.97
Rot. Bonds5

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

methyl (2S)-2-[[(3R)-3-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]amino]-3-phenylpropanoate (PubChem CID 39335890) has the molecular formula C23H25N3O3S and a molecular weight of 423.54 g/mol. Its IUPAC name is methyl (2S)-2-[[(3R)-3-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(3R)-3-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]amino]-3-phenylpropanoate
PubChem CID39335890
Molecular FormulaC23H25N3O3S
Molecular Weight423.54 g/mol
Exact Mass423.16
IUPAC Namemethyl (2S)-2-[[(3R)-3-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCC[C@@H](c2nc3ccccc3s2)C1
InChIInChI=1S/C23H25N3O3S/c1-29-22(27)19(14-16-8-3-2-4-9-16)25-23(28)26-13-7-10-17(15-26)21-24-18-11-5-6-12-20(18)30-21/h2-6,8-9,11-12,17,19H,7,10,13-15H2,1H3,(H,25,28)/t17-,19+/m1/s1
InChIKeyYQHVOPJQWWJACB-MJGOQNOKSA-N
XLogP3.97
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

N-[(1S)-3-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-oxo-1-phenylpropyl]acetamide
CID 26755539
N-[(2S)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 26010753
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-methylsulfanylethanone
CID 9233059
1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-phenoxyethanone
CID 40804818
(2R)-1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-methylsulfanylpropan-1-one
CID 39713582
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]pentane-1,4-dione
CID 9235219
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(4-methoxyphenoxy)ethanone
CID 8587379
(2S)-1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-phenoxypropan-1-one
CID 9235851
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(2-phenylphenoxy)ethanone
CID 41013766
[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate
CID 8641353
methyl 3-[[(3R)-3-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]amino]benzoate
CID 29133366
[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[4-(propan-2-yloxymethyl)phenyl]methanone
CID 8623869

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(3R)-3-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]amino]-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-[[(3R)-3-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]amino]-3-phenylpropanoate (CID 39335890) is methyl (2S)-2-[[(3R)-3-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]amino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-[[(3R)-3-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]amino]-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-[[(3R)-3-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]amino]-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCC[C@@H](c2nc3ccccc3s2)C1.
What is the InChIKey of methyl (2S)-2-[[(3R)-3-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]amino]-3-phenylpropanoate?
The InChIKey is YQHVOPJQWWJACB-MJGOQNOKSA-N. The full InChI is InChI=1S/C23H25N3O3S/c1-29-22(27)19(14-16-8-3-2-4-9-16)25-23(28)26-13-7-10-17(15-26)21-24-18-11-5-6-12-20(18)30-21/h2-6,8-9,11-12,17,19H,7,10,13-15H2,1H3,(H,25,28)/t17-,19+/m1/s1.
What are the key properties of methyl (2S)-2-[[(3R)-3-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]amino]-3-phenylpropanoate?
methyl (2S)-2-[[(3R)-3-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]amino]-3-phenylpropanoate has a molecular weight of 423.54 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(3R)-3-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 39335890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).