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

C21H26Cl2N4O2S — CID 140537846

IUPACbenzyl (3R)-3-[2-(1,3-benzothiazol-2-ylamino)ethyl]piperazine-1-carboxylate;dihydrochloride
SMILESCl.Cl.O=C(OCc1ccccc1)N1CCN[C@H](CCNc2nc3ccccc3s2)C1
InChIInChI=1S/C21H24N4O2S.2ClH/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);2*1H/t17-;;/m1../s1
InChIKeyGKAXLSGXQQPKNH-ZEECNFPPSA-N
MW469.44 g/mol
LogP4.55
Rot. Bonds6

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

benzyl (3R)-3-[2-(1,3-benzothiazol-2-ylamino)ethyl]piperazine-1-carboxylate;dihydrochloride (PubChem CID 140537846) has the molecular formula C21H26Cl2N4O2S and a molecular weight of 469.44 g/mol. Its IUPAC name is benzyl (3R)-3-[2-(1,3-benzothiazol-2-ylamino)ethyl]piperazine-1-carboxylate;dihydrochloride.

Molecular Properties

Compound Namebenzyl (3R)-3-[2-(1,3-benzothiazol-2-ylamino)ethyl]piperazine-1-carboxylate;dihydrochloride
PubChem CID140537846
Molecular FormulaC21H26Cl2N4O2S
Molecular Weight469.44 g/mol
Exact Mass468.12
IUPAC Namebenzyl (3R)-3-[2-(1,3-benzothiazol-2-ylamino)ethyl]piperazine-1-carboxylate;dihydrochloride
SMILESCl.Cl.O=C(OCc1ccccc1)N1CCN[C@H](CCNc2nc3ccccc3s2)C1
InChIInChI=1S/C21H24N4O2S.2ClH/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);2*1H/t17-;;/m1../s1
InChIKeyGKAXLSGXQQPKNH-ZEECNFPPSA-N
XLogP4.55
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.44
LogP ≤ 54.55
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
CID 91207665
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benzyl 3-benzylpiperazine-1-carboxylate;hydrochloride
CID 75088473
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CID 175550665
1-O-benzyl 3-O-methyl (3R)-piperazine-1,3-dicarboxylate;hydrochloride
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benzyl (3R)-3-[2-(3,5-dimethylpyrazol-1-yl)ethyl]piperazine-1-carboxylate
CID 91537627
benzyl (3R)-3-[2-(4-pyrazol-1-ylphenoxy)ethyl]piperazine-1-carboxylate;hydrochloride
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CID 90878457
benzyl (3R)-3-[2-[(6-methoxycarbonyl-3-pyridinyl)oxy]ethyl]piperazine-1-carboxylate
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benzyl (3R)-3-[2-(4-ethoxycarbonylpyrazol-1-yl)ethyl]piperazine-1-carboxylate;hydrochloride
CID 140537885

Frequently Asked Questions

What is the IUPAC name of benzyl (3R)-3-[2-(1,3-benzothiazol-2-ylamino)ethyl]piperazine-1-carboxylate;dihydrochloride?
The IUPAC name of benzyl (3R)-3-[2-(1,3-benzothiazol-2-ylamino)ethyl]piperazine-1-carboxylate;dihydrochloride (CID 140537846) is benzyl (3R)-3-[2-(1,3-benzothiazol-2-ylamino)ethyl]piperazine-1-carboxylate;dihydrochloride.
What is the SMILES notation for benzyl (3R)-3-[2-(1,3-benzothiazol-2-ylamino)ethyl]piperazine-1-carboxylate;dihydrochloride?
The canonical SMILES for benzyl (3R)-3-[2-(1,3-benzothiazol-2-ylamino)ethyl]piperazine-1-carboxylate;dihydrochloride is Cl.Cl.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;dihydrochloride?
The InChIKey is GKAXLSGXQQPKNH-ZEECNFPPSA-N. The full InChI is InChI=1S/C21H24N4O2S.2ClH/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);2*1H/t17-;;/m1../s1.
What are the key properties of benzyl (3R)-3-[2-(1,3-benzothiazol-2-ylamino)ethyl]piperazine-1-carboxylate;dihydrochloride?
benzyl (3R)-3-[2-(1,3-benzothiazol-2-ylamino)ethyl]piperazine-1-carboxylate;dihydrochloride has a molecular weight of 469.44 g/mol, XLogP of 4.55, 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;dihydrochloride is sourced from PubChem (CID 140537846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).