[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate

C24H24N2O3S — CID 8641353

IUPAC[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate
SMILESO=C(COC(=O)C1(c2ccccc2)CC1)N1CCC[C@@H](c2nc3ccccc3s2)C1
InChIInChI=1S/C24H24N2O3S/c27-21(16-29-23(28)24(12-13-24)18-8-2-1-3-9-18)26-14-6-7-17(15-26)22-25-19-10-4-5-11-20(19)30-22/h1-5,8-11,17H,6-7,12-16H2/t17-/m1/s1
InChIKeyDONCAJXCTTYDQP-QGZVFWFLSA-N
MW420.53 g/mol
LogP4.28
Rot. Bonds5

About [2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate

[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate (PubChem CID 8641353) has the molecular formula C24H24N2O3S and a molecular weight of 420.53 g/mol. Its IUPAC name is [2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate
PubChem CID8641353
Molecular FormulaC24H24N2O3S
Molecular Weight420.53 g/mol
Exact Mass420.15
IUPAC Name[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate
SMILESO=C(COC(=O)C1(c2ccccc2)CC1)N1CCC[C@@H](c2nc3ccccc3s2)C1
InChIInChI=1S/C24H24N2O3S/c27-21(16-29-23(28)24(12-13-24)18-8-2-1-3-9-18)26-14-6-7-17(15-26)22-25-19-10-4-5-11-20(19)30-22/h1-5,8-11,17H,6-7,12-16H2/t17-/m1/s1
InChIKeyDONCAJXCTTYDQP-QGZVFWFLSA-N
XLogP4.28
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.53
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate with MolForge

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Related Compounds

1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-phenoxyethanone
CID 40804818
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(2-phenylphenoxy)ethanone
CID 41013766
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-methylsulfanylethanone
CID 9233059
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-(2,3-dihydro-1H-inden-5-yloxy)ethanone
CID 9235488
[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl] 3,4-difluorobenzoate
CID 9490776
[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl] 4-(dimethylamino)benzoate
CID 9228925
[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate
CID 9230777
[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl] 5-methylpyrazine-2-carboxylate
CID 9199772
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(4-methoxyphenoxy)ethanone
CID 8587379
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(1-phenylcyclopropyl)methanone
CID 51148858
1-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(4-bromophenoxy)ethanone
CID 42907224

Frequently Asked Questions

What is the IUPAC name of [2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate?
The IUPAC name of [2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate (CID 8641353) is [2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate.
What is the SMILES notation for [2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate?
The canonical SMILES for [2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate is O=C(COC(=O)C1(c2ccccc2)CC1)N1CCC[C@@H](c2nc3ccccc3s2)C1.
What is the InChIKey of [2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate?
The InChIKey is DONCAJXCTTYDQP-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H24N2O3S/c27-21(16-29-23(28)24(12-13-24)18-8-2-1-3-9-18)26-14-6-7-17(15-26)22-25-19-10-4-5-11-20(19)30-22/h1-5,8-11,17H,6-7,12-16H2/t17-/m1/s1.
What are the key properties of [2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate?
[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate has a molecular weight of 420.53 g/mol, XLogP of 4.28, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate is sourced from PubChem (CID 8641353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).