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

C20H23N5O4S — CID 155542312

IUPACtert-butyl 4-[1-(1,3-benzothiazol-2-yl)triazole-4-carbonyl]oxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(OC(=O)c2cn(-c3nc4ccccc4s3)nn2)CC1
InChIInChI=1S/C20H23N5O4S/c1-20(2,3)29-19(27)24-10-8-13(9-11-24)28-17(26)15-12-25(23-22-15)18-21-14-6-4-5-7-16(14)30-18/h4-7,12-13H,8-11H2,1-3H3
InChIKeyIJXYAQQGCSCPTD-UHFFFAOYSA-N
MW429.50 g/mol
LogP3.43
Rot. Bonds3

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

tert-butyl 4-[1-(1,3-benzothiazol-2-yl)triazole-4-carbonyl]oxypiperidine-1-carboxylate (PubChem CID 155542312) has the molecular formula C20H23N5O4S and a molecular weight of 429.50 g/mol. Its IUPAC name is tert-butyl 4-[1-(1,3-benzothiazol-2-yl)triazole-4-carbonyl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-(1,3-benzothiazol-2-yl)triazole-4-carbonyl]oxypiperidine-1-carboxylate
PubChem CID155542312
Molecular FormulaC20H23N5O4S
Molecular Weight429.50 g/mol
Exact Mass429.15
IUPAC Nametert-butyl 4-[1-(1,3-benzothiazol-2-yl)triazole-4-carbonyl]oxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(OC(=O)c2cn(-c3nc4ccccc4s3)nn2)CC1
InChIInChI=1S/C20H23N5O4S/c1-20(2,3)29-19(27)24-10-8-13(9-11-24)28-17(26)15-12-25(23-22-15)18-21-14-6-4-5-7-16(14)30-18/h4-7,12-13H,8-11H2,1-3H3
InChIKeyIJXYAQQGCSCPTD-UHFFFAOYSA-N
XLogP3.43
TPSA99.44 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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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]oxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-(1,3-benzothiazol-2-yl)triazole-4-carbonyl]oxypiperidine-1-carboxylate (CID 155542312) is tert-butyl 4-[1-(1,3-benzothiazol-2-yl)triazole-4-carbonyl]oxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-(1,3-benzothiazol-2-yl)triazole-4-carbonyl]oxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-(1,3-benzothiazol-2-yl)triazole-4-carbonyl]oxypiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(OC(=O)c2cn(-c3nc4ccccc4s3)nn2)CC1.
What is the InChIKey of tert-butyl 4-[1-(1,3-benzothiazol-2-yl)triazole-4-carbonyl]oxypiperidine-1-carboxylate?
The InChIKey is IJXYAQQGCSCPTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O4S/c1-20(2,3)29-19(27)24-10-8-13(9-11-24)28-17(26)15-12-25(23-22-15)18-21-14-6-4-5-7-16(14)30-18/h4-7,12-13H,8-11H2,1-3H3.
What are the key properties of tert-butyl 4-[1-(1,3-benzothiazol-2-yl)triazole-4-carbonyl]oxypiperidine-1-carboxylate?
tert-butyl 4-[1-(1,3-benzothiazol-2-yl)triazole-4-carbonyl]oxypiperidine-1-carboxylate has a molecular weight of 429.50 g/mol, XLogP of 3.43, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-(1,3-benzothiazol-2-yl)triazole-4-carbonyl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 155542312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).