tert-butyl 4-(7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl)piperidine-1-carboxylate

C17H24N2O3S — CID 155667351

IUPACtert-butyl 4-(7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2nc3c(s2)C(=O)CCC3)CC1
InChIInChI=1S/C17H24N2O3S/c1-17(2,3)22-16(21)19-9-7-11(8-10-19)15-18-12-5-4-6-13(20)14(12)23-15/h11H,4-10H2,1-3H3
InChIKeyJQUBQQBJUSUYIX-UHFFFAOYSA-N
MW336.46 g/mol
LogP3.78
Rot. Bonds1

About tert-butyl 4-(7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl)piperidine-1-carboxylate

tert-butyl 4-(7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl)piperidine-1-carboxylate (PubChem CID 155667351) has the molecular formula C17H24N2O3S and a molecular weight of 336.46 g/mol. Its IUPAC name is tert-butyl 4-(7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl)piperidine-1-carboxylate
PubChem CID155667351
Molecular FormulaC17H24N2O3S
Molecular Weight336.46 g/mol
Exact Mass336.15
IUPAC Nametert-butyl 4-(7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2nc3c(s2)C(=O)CCC3)CC1
InChIInChI=1S/C17H24N2O3S/c1-17(2,3)22-16(21)19-9-7-11(8-10-19)15-18-12-5-4-6-13(20)14(12)23-15/h11H,4-10H2,1-3H3
InChIKeyJQUBQQBJUSUYIX-UHFFFAOYSA-N
XLogP3.78
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl)piperidine-1-carboxylate (CID 155667351) is tert-butyl 4-(7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2nc3c(s2)C(=O)CCC3)CC1.
What is the InChIKey of tert-butyl 4-(7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl)piperidine-1-carboxylate?
The InChIKey is JQUBQQBJUSUYIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O3S/c1-17(2,3)22-16(21)19-9-7-11(8-10-19)15-18-12-5-4-6-13(20)14(12)23-15/h11H,4-10H2,1-3H3.
What are the key properties of tert-butyl 4-(7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl)piperidine-1-carboxylate?
tert-butyl 4-(7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl)piperidine-1-carboxylate has a molecular weight of 336.46 g/mol, XLogP of 3.78, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl)piperidine-1-carboxylate is sourced from PubChem (CID 155667351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).