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

C19H22N6O3S — CID 155525822

IUPACtert-butyl 4-[1-(1,3-benzothiazol-2-yl)triazole-4-carbonyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)c2cn(-c3nc4ccccc4s3)nn2)CC1
InChIInChI=1S/C19H22N6O3S/c1-19(2,3)28-18(27)24-10-8-23(9-11-24)16(26)14-12-25(22-21-14)17-20-13-6-4-5-7-15(13)29-17/h4-7,12H,8-11H2,1-3H3
InChIKeyUAZYHRZMUONLPJ-UHFFFAOYSA-N
MW414.49 g/mol
LogP2.57
Rot. Bonds2

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

tert-butyl 4-[1-(1,3-benzothiazol-2-yl)triazole-4-carbonyl]piperazine-1-carboxylate (PubChem CID 155525822) has the molecular formula C19H22N6O3S and a molecular weight of 414.49 g/mol. Its IUPAC name is tert-butyl 4-[1-(1,3-benzothiazol-2-yl)triazole-4-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-(1,3-benzothiazol-2-yl)triazole-4-carbonyl]piperazine-1-carboxylate
PubChem CID155525822
Molecular FormulaC19H22N6O3S
Molecular Weight414.49 g/mol
Exact Mass414.15
IUPAC Nametert-butyl 4-[1-(1,3-benzothiazol-2-yl)triazole-4-carbonyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)c2cn(-c3nc4ccccc4s3)nn2)CC1
InChIInChI=1S/C19H22N6O3S/c1-19(2,3)28-18(27)24-10-8-23(9-11-24)16(26)14-12-25(22-21-14)17-20-13-6-4-5-7-15(13)29-17/h4-7,12H,8-11H2,1-3H3
InChIKeyUAZYHRZMUONLPJ-UHFFFAOYSA-N
XLogP2.57
TPSA93.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.49
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-(1,3-benzothiazol-2-yl)triazole-4-carbonyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-(1,3-benzothiazol-2-yl)triazole-4-carbonyl]piperazine-1-carboxylate (CID 155525822) is tert-butyl 4-[1-(1,3-benzothiazol-2-yl)triazole-4-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-(1,3-benzothiazol-2-yl)triazole-4-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-(1,3-benzothiazol-2-yl)triazole-4-carbonyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)c2cn(-c3nc4ccccc4s3)nn2)CC1.
What is the InChIKey of tert-butyl 4-[1-(1,3-benzothiazol-2-yl)triazole-4-carbonyl]piperazine-1-carboxylate?
The InChIKey is UAZYHRZMUONLPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O3S/c1-19(2,3)28-18(27)24-10-8-23(9-11-24)16(26)14-12-25(22-21-14)17-20-13-6-4-5-7-15(13)29-17/h4-7,12H,8-11H2,1-3H3.
What are the key properties of tert-butyl 4-[1-(1,3-benzothiazol-2-yl)triazole-4-carbonyl]piperazine-1-carboxylate?
tert-butyl 4-[1-(1,3-benzothiazol-2-yl)triazole-4-carbonyl]piperazine-1-carboxylate has a molecular weight of 414.49 g/mol, XLogP of 2.57, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-(1,3-benzothiazol-2-yl)triazole-4-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 155525822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).