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

C17H24N2O3S — CID 155667348

IUPACtert-butyl 4-(4-oxo-6,7-dihydro-5H-1,3-benzothiazol-2-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2nc3c(s2)CCCC3=O)CC1
InChIInChI=1S/C17H24N2O3S/c1-17(2,3)22-16(21)19-9-7-11(8-10-19)15-18-14-12(20)5-4-6-13(14)23-15/h11H,4-10H2,1-3H3
InChIKeyGOROYASDNYTLJB-UHFFFAOYSA-N
MW336.46 g/mol
LogP3.78
Rot. Bonds1

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

tert-butyl 4-(4-oxo-6,7-dihydro-5H-1,3-benzothiazol-2-yl)piperidine-1-carboxylate (PubChem CID 155667348) has the molecular formula C17H24N2O3S and a molecular weight of 336.46 g/mol. Its IUPAC name is tert-butyl 4-(4-oxo-6,7-dihydro-5H-1,3-benzothiazol-2-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-oxo-6,7-dihydro-5H-1,3-benzothiazol-2-yl)piperidine-1-carboxylate
PubChem CID155667348
Molecular FormulaC17H24N2O3S
Molecular Weight336.46 g/mol
Exact Mass336.15
IUPAC Nametert-butyl 4-(4-oxo-6,7-dihydro-5H-1,3-benzothiazol-2-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2nc3c(s2)CCCC3=O)CC1
InChIInChI=1S/C17H24N2O3S/c1-17(2,3)22-16(21)19-9-7-11(8-10-19)15-18-14-12(20)5-4-6-13(14)23-15/h11H,4-10H2,1-3H3
InChIKeyGOROYASDNYTLJB-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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Related Compounds

2-(3-(piperidin-1-yl)propoxy)-6,7-dihydrobenzo[d]thiazol-4(5H)-one
CID 52943742
tert-butyl N-[3-[(2-methyl-4,7-dioxo-1,3-benzothiazol-5-ylidene)amino]propyl]carbamate
CID 90798865
methyl N-tert-butyl-N-[3-[(2-methyl-4,7-dioxo-1,3-benzothiazol-5-ylidene)amino]propyl]carbamate
CID 90960695
Tert-butyl-[3-[(2-methyl-4,7-dioxo-1,3-benzothiazol-5-ylidene)amino]propyl]carbamic acid
CID 91140088
2-Methyl-5-[3-(2-methylpiperidin-1-yl)propylimino]-1,3-benzothiazole-4,7-dione
CID 91307929
tert-butyl N-methyl-N-[3-[(2-methyl-4,7-dioxo-1,3-benzothiazol-5-ylidene)amino]propyl]carbamate
CID 91380705
5-methyl-2-(1-methylpiperidin-4-yl)-6,7-dihydro-5H-1,3-benzothiazol-4-one
CID 118531717
2-piperidin-4-yl-6,7-dihydro-5H-1,3-benzothiazol-4-one
CID 155667347
tert-butyl 4-(7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl)piperidine-1-carboxylate
CID 155667351
Tert-butyl 4-oxospiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-1'-carboxylate
CID 170744553
Tert-butyl 2-(2,3-dimethylbutan-2-yl)-4-oxospiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-1'-carboxylate
CID 170744613
tert-butyl 4-[(6E)-6-(hydroxymethylidene)-7-oxo-4,5-dihydro-1,3-benzothiazol-2-yl]piperidine-1-carboxylate
CID 171660408

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-oxo-6,7-dihydro-5H-1,3-benzothiazol-2-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(4-oxo-6,7-dihydro-5H-1,3-benzothiazol-2-yl)piperidine-1-carboxylate (CID 155667348) is tert-butyl 4-(4-oxo-6,7-dihydro-5H-1,3-benzothiazol-2-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-oxo-6,7-dihydro-5H-1,3-benzothiazol-2-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4-oxo-6,7-dihydro-5H-1,3-benzothiazol-2-yl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2nc3c(s2)CCCC3=O)CC1.
What is the InChIKey of tert-butyl 4-(4-oxo-6,7-dihydro-5H-1,3-benzothiazol-2-yl)piperidine-1-carboxylate?
The InChIKey is GOROYASDNYTLJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O3S/c1-17(2,3)22-16(21)19-9-7-11(8-10-19)15-18-14-12(20)5-4-6-13(14)23-15/h11H,4-10H2,1-3H3.
What are the key properties of tert-butyl 4-(4-oxo-6,7-dihydro-5H-1,3-benzothiazol-2-yl)piperidine-1-carboxylate?
tert-butyl 4-(4-oxo-6,7-dihydro-5H-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-(4-oxo-6,7-dihydro-5H-1,3-benzothiazol-2-yl)piperidine-1-carboxylate is sourced from PubChem (CID 155667348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).