tert-butyl (2S)-4-(1,3-benzothiazol-2-yl)-2-methylpiperazine-1-carboxylate

C17H23N3O2S — CID 97177045

IUPACtert-butyl (2S)-4-(1,3-benzothiazol-2-yl)-2-methylpiperazine-1-carboxylate
SMILESC[C@H]1CN(c2nc3ccccc3s2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H23N3O2S/c1-12-11-19(9-10-20(12)16(21)22-17(2,3)4)15-18-13-7-5-6-8-14(13)23-15/h5-8,12H,9-11H2,1-4H3/t12-/m0/s1
InChIKeyXVHNIIPYLVBJEO-LBPRGKRZSA-N
MW333.46 g/mol
LogP3.74
Rot. Bonds1

About tert-butyl (2S)-4-(1,3-benzothiazol-2-yl)-2-methylpiperazine-1-carboxylate

tert-butyl (2S)-4-(1,3-benzothiazol-2-yl)-2-methylpiperazine-1-carboxylate (PubChem CID 97177045) has the molecular formula C17H23N3O2S and a molecular weight of 333.46 g/mol. Its IUPAC name is tert-butyl (2S)-4-(1,3-benzothiazol-2-yl)-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-4-(1,3-benzothiazol-2-yl)-2-methylpiperazine-1-carboxylate
PubChem CID97177045
Molecular FormulaC17H23N3O2S
Molecular Weight333.46 g/mol
Exact Mass333.15
IUPAC Nametert-butyl (2S)-4-(1,3-benzothiazol-2-yl)-2-methylpiperazine-1-carboxylate
SMILESC[C@H]1CN(c2nc3ccccc3s2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H23N3O2S/c1-12-11-19(9-10-20(12)16(21)22-17(2,3)4)15-18-13-7-5-6-8-14(13)23-15/h5-8,12H,9-11H2,1-4H3/t12-/m0/s1
InChIKeyXVHNIIPYLVBJEO-LBPRGKRZSA-N
XLogP3.74
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.46
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-(1,3-benzothiazol-2-yl)-3-methylpiperazine-1-carboxylate
CID 71635004
tert-butyl (2R)-2-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-4-ethylpiperazine-1-carboxylate
CID 59846023
tert-butyl N-[[(3R)-1-(1,3-benzothiazol-2-yl)piperidin-3-yl]methyl]carbamate
CID 95046880
tert-butyl (2R)-2-methyl-4-(4-oxo-3H-quinazolin-2-yl)piperazine-1-carboxylate
CID 137267489
1-[4-(1,3-benzothiazol-2-yl)-2-methylpiperazin-1-yl]-2-(4-cyclopropylphenyl)ethanone
CID 155161645
tert-butyl N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]carbamate
CID 71632518
tert-butyl N-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-N-methylcarbamate
CID 71647039
tert-butyl (2R)-2-methyl-4-(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperazine-1-carboxylate
CID 133499607
tert-butyl (2R)-4-(6-bromo-2-pyridinyl)-2-methylpiperazine-1-carboxylate
CID 86329596
ethyl 2-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-(4-phenoxyphenyl)-1,3-thiazole-5-carboxylate
CID 90440200
tert-butyl 4-[6-(4-fluorophenyl)-5-methylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-2-methylpiperazine-1-carboxylate
CID 90968648
1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 7136377

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4-(1,3-benzothiazol-2-yl)-2-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-4-(1,3-benzothiazol-2-yl)-2-methylpiperazine-1-carboxylate (CID 97177045) is tert-butyl (2S)-4-(1,3-benzothiazol-2-yl)-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-4-(1,3-benzothiazol-2-yl)-2-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-4-(1,3-benzothiazol-2-yl)-2-methylpiperazine-1-carboxylate is C[C@H]1CN(c2nc3ccccc3s2)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-4-(1,3-benzothiazol-2-yl)-2-methylpiperazine-1-carboxylate?
The InChIKey is XVHNIIPYLVBJEO-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H23N3O2S/c1-12-11-19(9-10-20(12)16(21)22-17(2,3)4)15-18-13-7-5-6-8-14(13)23-15/h5-8,12H,9-11H2,1-4H3/t12-/m0/s1.
What are the key properties of tert-butyl (2S)-4-(1,3-benzothiazol-2-yl)-2-methylpiperazine-1-carboxylate?
tert-butyl (2S)-4-(1,3-benzothiazol-2-yl)-2-methylpiperazine-1-carboxylate has a molecular weight of 333.46 g/mol, XLogP of 3.74, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-4-(1,3-benzothiazol-2-yl)-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 97177045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).