tert-butyl (2R)-2-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-4-ethylpiperazine-1-carboxylate

C23H33N5O3S — CID 59846023

IUPACtert-butyl (2R)-2-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-4-ethylpiperazine-1-carboxylate
SMILESCCN1CCN(C(=O)OC(C)(C)C)[C@@H](C(=O)N2CCN(c3nc4ccccc4s3)CC2)C1
InChIInChI=1S/C23H33N5O3S/c1-5-25-10-15-28(22(30)31-23(2,3)4)18(16-25)20(29)26-11-13-27(14-12-26)21-24-17-8-6-7-9-19(17)32-21/h6-9,18H,5,10-16H2,1-4H3/t18-/m1/s1
InChIKeyWNMZMBFOADVWGX-GOSISDBHSA-N
MW459.62 g/mol
LogP2.89
Rot. Bonds3

About tert-butyl (2R)-2-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-4-ethylpiperazine-1-carboxylate

tert-butyl (2R)-2-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-4-ethylpiperazine-1-carboxylate (PubChem CID 59846023) has the molecular formula C23H33N5O3S and a molecular weight of 459.62 g/mol. Its IUPAC name is tert-butyl (2R)-2-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-4-ethylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-4-ethylpiperazine-1-carboxylate
PubChem CID59846023
Molecular FormulaC23H33N5O3S
Molecular Weight459.62 g/mol
Exact Mass459.23
IUPAC Nametert-butyl (2R)-2-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-4-ethylpiperazine-1-carboxylate
SMILESCCN1CCN(C(=O)OC(C)(C)C)[C@@H](C(=O)N2CCN(c3nc4ccccc4s3)CC2)C1
InChIInChI=1S/C23H33N5O3S/c1-5-25-10-15-28(22(30)31-23(2,3)4)18(16-25)20(29)26-11-13-27(14-12-26)21-24-17-8-6-7-9-19(17)32-21/h6-9,18H,5,10-16H2,1-4H3/t18-/m1/s1
InChIKeyWNMZMBFOADVWGX-GOSISDBHSA-N
XLogP2.89
TPSA69.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.62
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl (2R)-2-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-4-ethylpiperazine-1-carboxylate with MolForge

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Related Compounds

(2R)-2-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-4-ethylpiperazine-1-carboxylic acid
CID 69105276
tert-butyl (2S)-4-(1,3-benzothiazol-2-yl)-2-methylpiperazine-1-carboxylate
CID 97177045
tert-butyl 4-(1,3-benzothiazol-2-yl)-3-methylpiperazine-1-carboxylate
CID 71635004
1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 7136377
2-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-(4-ethylpiperazin-1-yl)propan-1-one
CID 78823408
tert-butyl N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]carbamate
CID 71632518
(2R)-1-[(2S)-2-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]pyrrolidin-1-yl]-2-(methylaminomethyl)hexan-1-one
CID 142864607
2-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-(4-propylpiperazin-1-yl)ethanone;propane
CID 143404437
2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-benzothiazole-5-carboxylic acid
CID 137346705
tert-butyl 2-(1,3-benzothiazol-2-ylcarbamoyl)azetidine-1-carboxylate
CID 91536144
tert-butyl N-[[(3R)-1-(1,3-benzothiazol-2-yl)piperidin-3-yl]methyl]carbamate
CID 95046880
methyl 3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]propanoate
CID 78982803

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-4-ethylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-4-ethylpiperazine-1-carboxylate (CID 59846023) is tert-butyl (2R)-2-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-4-ethylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-4-ethylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-4-ethylpiperazine-1-carboxylate is CCN1CCN(C(=O)OC(C)(C)C)[C@@H](C(=O)N2CCN(c3nc4ccccc4s3)CC2)C1.
What is the InChIKey of tert-butyl (2R)-2-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-4-ethylpiperazine-1-carboxylate?
The InChIKey is WNMZMBFOADVWGX-GOSISDBHSA-N. The full InChI is InChI=1S/C23H33N5O3S/c1-5-25-10-15-28(22(30)31-23(2,3)4)18(16-25)20(29)26-11-13-27(14-12-26)21-24-17-8-6-7-9-19(17)32-21/h6-9,18H,5,10-16H2,1-4H3/t18-/m1/s1.
What are the key properties of tert-butyl (2R)-2-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-4-ethylpiperazine-1-carboxylate?
tert-butyl (2R)-2-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-4-ethylpiperazine-1-carboxylate has a molecular weight of 459.62 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-4-ethylpiperazine-1-carboxylate is sourced from PubChem (CID 59846023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).