tert-butyl 4-[5-(1,3-benzothiazol-6-yl)-1,2,4-triazin-3-yl]piperazine-1-carboxylate

C19H22N6O2S — CID 170992071

IUPACtert-butyl 4-[5-(1,3-benzothiazol-6-yl)-1,2,4-triazin-3-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2nncc(-c3ccc4ncsc4c3)n2)CC1
InChIInChI=1S/C19H22N6O2S/c1-19(2,3)27-18(26)25-8-6-24(7-9-25)17-22-15(11-21-23-17)13-4-5-14-16(10-13)28-12-20-14/h4-5,10-12H,6-9H2,1-3H3
InChIKeyLVILJLKFNPYPRX-UHFFFAOYSA-N
MW398.49 g/mol
LogP3.21
Rot. Bonds2

About tert-butyl 4-[5-(1,3-benzothiazol-6-yl)-1,2,4-triazin-3-yl]piperazine-1-carboxylate

tert-butyl 4-[5-(1,3-benzothiazol-6-yl)-1,2,4-triazin-3-yl]piperazine-1-carboxylate (PubChem CID 170992071) has the molecular formula C19H22N6O2S and a molecular weight of 398.49 g/mol. Its IUPAC name is tert-butyl 4-[5-(1,3-benzothiazol-6-yl)-1,2,4-triazin-3-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-(1,3-benzothiazol-6-yl)-1,2,4-triazin-3-yl]piperazine-1-carboxylate
PubChem CID170992071
Molecular FormulaC19H22N6O2S
Molecular Weight398.49 g/mol
Exact Mass398.15
IUPAC Nametert-butyl 4-[5-(1,3-benzothiazol-6-yl)-1,2,4-triazin-3-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2nncc(-c3ccc4ncsc4c3)n2)CC1
InChIInChI=1S/C19H22N6O2S/c1-19(2,3)27-18(26)25-8-6-24(7-9-25)17-22-15(11-21-23-17)13-4-5-14-16(10-13)28-12-20-14/h4-5,10-12H,6-9H2,1-3H3
InChIKeyLVILJLKFNPYPRX-UHFFFAOYSA-N
XLogP3.21
TPSA84.34 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[5-(1,3-benzothiazol-6-yl)-1,2,4-triazin-3-yl]piperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[5-(hydroxymethyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 140897250
tert-butyl 4-(5-tert-butyl-1H-1,2,4-triazol-3-yl)piperazine-1-carboxylate
CID 11992996
tert-butyl 4-(1,3-benzothiazol-5-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 141422344
tert-butyl 4-(5-aminopyrimidin-2-yl)piperazine-1-carboxylate
CID 59464319
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CID 67607113
tert-butyl 4-[4-(4-fluoroanilino)-6-(1,3-thiazol-5-yl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 122632279
2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-benzothiazole-5-carboxylic acid
CID 137346705
2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-4-carboxylic acid
CID 54412110
tert-butyl 4-(4-chloro-6-methyl-1,3,5-triazin-2-yl)piperazine-1-carboxylate
CID 88917317
tert-butyl 4-[4,6-bis[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]-1,3,5-triazin-2-yl]-1,4-diazepane-1-carboxylate
CID 90317962
5-bromo-2-chloropyrimidine;tert-butyl 4-(5-bromopyrimidin-2-yl)piperazine-1-carboxylate
CID 157454691
tert-butyl 4-[6-(6-isocyano-3-pyridinyl)pyrazin-2-yl]piperazine-1-carboxylate
CID 140936839

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-(1,3-benzothiazol-6-yl)-1,2,4-triazin-3-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-(1,3-benzothiazol-6-yl)-1,2,4-triazin-3-yl]piperazine-1-carboxylate (CID 170992071) is tert-butyl 4-[5-(1,3-benzothiazol-6-yl)-1,2,4-triazin-3-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-(1,3-benzothiazol-6-yl)-1,2,4-triazin-3-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-(1,3-benzothiazol-6-yl)-1,2,4-triazin-3-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2nncc(-c3ccc4ncsc4c3)n2)CC1.
What is the InChIKey of tert-butyl 4-[5-(1,3-benzothiazol-6-yl)-1,2,4-triazin-3-yl]piperazine-1-carboxylate?
The InChIKey is LVILJLKFNPYPRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O2S/c1-19(2,3)27-18(26)25-8-6-24(7-9-25)17-22-15(11-21-23-17)13-4-5-14-16(10-13)28-12-20-14/h4-5,10-12H,6-9H2,1-3H3.
What are the key properties of tert-butyl 4-[5-(1,3-benzothiazol-6-yl)-1,2,4-triazin-3-yl]piperazine-1-carboxylate?
tert-butyl 4-[5-(1,3-benzothiazol-6-yl)-1,2,4-triazin-3-yl]piperazine-1-carboxylate has a molecular weight of 398.49 g/mol, XLogP of 3.21, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-(1,3-benzothiazol-6-yl)-1,2,4-triazin-3-yl]piperazine-1-carboxylate is sourced from PubChem (CID 170992071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).