benzyl (3R)-3-[2-(1,3-benzothiazol-2-ylamino)ethyl]piperazine-1-carboxylate

C21H24N4O2S — CID 91207665

IUPACbenzyl (3R)-3-[2-(1,3-benzothiazol-2-ylamino)ethyl]piperazine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCN[C@H](CCNc2nc3ccccc3s2)C1
InChIInChI=1S/C21H24N4O2S/c26-21(27-15-16-6-2-1-3-7-16)25-13-12-22-17(14-25)10-11-23-20-24-18-8-4-5-9-19(18)28-20/h1-9,17,22H,10-15H2,(H,23,24)/t17-/m1/s1
InChIKeyAAAGBCKVHPYPNH-QGZVFWFLSA-N
MW396.52 g/mol
LogP3.71
Rot. Bonds6

About benzyl (3R)-3-[2-(1,3-benzothiazol-2-ylamino)ethyl]piperazine-1-carboxylate

benzyl (3R)-3-[2-(1,3-benzothiazol-2-ylamino)ethyl]piperazine-1-carboxylate (PubChem CID 91207665) has the molecular formula C21H24N4O2S and a molecular weight of 396.52 g/mol. Its IUPAC name is benzyl (3R)-3-[2-(1,3-benzothiazol-2-ylamino)ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3R)-3-[2-(1,3-benzothiazol-2-ylamino)ethyl]piperazine-1-carboxylate
PubChem CID91207665
Molecular FormulaC21H24N4O2S
Molecular Weight396.52 g/mol
Exact Mass396.16
IUPAC Namebenzyl (3R)-3-[2-(1,3-benzothiazol-2-ylamino)ethyl]piperazine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCN[C@H](CCNc2nc3ccccc3s2)C1
InChIInChI=1S/C21H24N4O2S/c26-21(27-15-16-6-2-1-3-7-16)25-13-12-22-17(14-25)10-11-23-20-24-18-8-4-5-9-19(18)28-20/h1-9,17,22H,10-15H2,(H,23,24)/t17-/m1/s1
InChIKeyAAAGBCKVHPYPNH-QGZVFWFLSA-N
XLogP3.71
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl (3R)-3-[2-(1,3-benzothiazol-2-ylamino)ethyl]piperazine-1-carboxylate;dihydrochloride
CID 140537846
benzyl (3R)-3-[2-(2-cyanoanilino)ethyl]piperazine-1-carboxylate
CID 91596290
benzyl 3-benzylpiperazine-1-carboxylate;hydrochloride
CID 75088473
benzyl (3R)-3-[2-[(1-oxo-3H-2-benzofuran-5-yl)amino]ethyl]piperazine-1-carboxylate
CID 91275032
benzyl (3R)-3-(2-methylpropyl)piperazine-1-carboxylate;hydrochloride
CID 45072616
benzyl 3-(cyclopropyloxymethyl)piperazine-1-carboxylate
CID 175550665
benzyl (3R)-3-[2-(3,5-dimethylpyrazol-1-yl)ethyl]piperazine-1-carboxylate
CID 91537627
benzyl (3R)-3-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]piperazine-1-carboxylate
CID 90878457
benzyl (3R)-3-[2-[(6-methoxycarbonyl-3-pyridinyl)oxy]ethyl]piperazine-1-carboxylate
CID 91394380
1-O-benzyl 3-O-methyl (3R)-piperazine-1,3-dicarboxylate;hydrochloride
CID 45072569
benzyl (3R)-3-[2-(4-pyrazol-1-ylphenoxy)ethyl]piperazine-1-carboxylate;hydrochloride
CID 140537866
benzyl (3R)-3-[2-(5-fluoro-2-methoxyphenoxy)ethyl]piperazine-1-carboxylate
CID 91254169

Frequently Asked Questions

What is the IUPAC name of benzyl (3R)-3-[2-(1,3-benzothiazol-2-ylamino)ethyl]piperazine-1-carboxylate?
The IUPAC name of benzyl (3R)-3-[2-(1,3-benzothiazol-2-ylamino)ethyl]piperazine-1-carboxylate (CID 91207665) is benzyl (3R)-3-[2-(1,3-benzothiazol-2-ylamino)ethyl]piperazine-1-carboxylate.
What is the SMILES notation for benzyl (3R)-3-[2-(1,3-benzothiazol-2-ylamino)ethyl]piperazine-1-carboxylate?
The canonical SMILES for benzyl (3R)-3-[2-(1,3-benzothiazol-2-ylamino)ethyl]piperazine-1-carboxylate is O=C(OCc1ccccc1)N1CCN[C@H](CCNc2nc3ccccc3s2)C1.
What is the InChIKey of benzyl (3R)-3-[2-(1,3-benzothiazol-2-ylamino)ethyl]piperazine-1-carboxylate?
The InChIKey is AAAGBCKVHPYPNH-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H24N4O2S/c26-21(27-15-16-6-2-1-3-7-16)25-13-12-22-17(14-25)10-11-23-20-24-18-8-4-5-9-19(18)28-20/h1-9,17,22H,10-15H2,(H,23,24)/t17-/m1/s1.
What are the key properties of benzyl (3R)-3-[2-(1,3-benzothiazol-2-ylamino)ethyl]piperazine-1-carboxylate?
benzyl (3R)-3-[2-(1,3-benzothiazol-2-ylamino)ethyl]piperazine-1-carboxylate has a molecular weight of 396.52 g/mol, XLogP of 3.71, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3R)-3-[2-(1,3-benzothiazol-2-ylamino)ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 91207665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).