tert-butyl N-[3-[(2-cyano-1,3-benzothiazol-6-yl)oxy]propyl]carbamate

C16H19N3O3S — CID 58797688

IUPACtert-butyl N-[3-[(2-cyano-1,3-benzothiazol-6-yl)oxy]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCOc1ccc2nc(C#N)sc2c1
InChIInChI=1S/C16H19N3O3S/c1-16(2,3)22-15(20)18-7-4-8-21-11-5-6-12-13(9-11)23-14(10-17)19-12/h5-6,9H,4,7-8H2,1-3H3,(H,18,20)
InChIKeyNGXLLOLDHLUBHM-UHFFFAOYSA-N
MW333.41 g/mol
LogP3.46
Rot. Bonds5

About tert-butyl N-[3-[(2-cyano-1,3-benzothiazol-6-yl)oxy]propyl]carbamate

tert-butyl N-[3-[(2-cyano-1,3-benzothiazol-6-yl)oxy]propyl]carbamate (PubChem CID 58797688) has the molecular formula C16H19N3O3S and a molecular weight of 333.41 g/mol. Its IUPAC name is tert-butyl N-[3-[(2-cyano-1,3-benzothiazol-6-yl)oxy]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[(2-cyano-1,3-benzothiazol-6-yl)oxy]propyl]carbamate
PubChem CID58797688
Molecular FormulaC16H19N3O3S
Molecular Weight333.41 g/mol
Exact Mass333.11
IUPAC Nametert-butyl N-[3-[(2-cyano-1,3-benzothiazol-6-yl)oxy]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCOc1ccc2nc(C#N)sc2c1
InChIInChI=1S/C16H19N3O3S/c1-16(2,3)22-15(20)18-7-4-8-21-11-5-6-12-13(9-11)23-14(10-17)19-12/h5-6,9H,4,7-8H2,1-3H3,(H,18,20)
InChIKeyNGXLLOLDHLUBHM-UHFFFAOYSA-N
XLogP3.46
TPSA84.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-[(2-chloro-1,3-benzothiazol-6-yl)oxy]ethyl]carbamate
CID 134180800
tert-butyl N-[5-[(2-chloro-1,3-benzothiazol-6-yl)oxy]pentyl]carbamate
CID 171844114
tert-butyl N-[3-[2-[2-[3-[[4-[(2-cyano-1,3-benzothiazol-6-yl)amino]-4-oxobutanoyl]amino]propoxy]ethoxy]ethoxy]propyl]carbamate
CID 86726266
6-butoxy-1,3-benzothiazole-2-carbonitrile
CID 130461689
methyl (4S)-2-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylate
CID 58797787
tert-butyl N-[2-(2-bromoquinazolin-6-yl)oxyethyl]carbamate
CID 86669526
2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10837058
tert-butyl N-[2-(2-chloroquinolin-6-yl)oxyethyl]carbamate
CID 156619972
tert-butyl 2-[5-[(2-cyano-1,3-benzothiazol-6-yl)oxy]-2-hydroxy-3-methoxyphenoxy]acetate
CID 166488803
6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]quinoline-4-carboxylic acid
CID 165399886
3-[3,6-bis(dimethylamino)-9-methoxyxanthen-9-yl]-N-[3-[(2-cyano-1,3-benzothiazol-6-yl)oxy]propyl]-4-formylbenzamide
CID 126694581
2-methyl-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoic acid
CID 70846052

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[(2-cyano-1,3-benzothiazol-6-yl)oxy]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[(2-cyano-1,3-benzothiazol-6-yl)oxy]propyl]carbamate (CID 58797688) is tert-butyl N-[3-[(2-cyano-1,3-benzothiazol-6-yl)oxy]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[(2-cyano-1,3-benzothiazol-6-yl)oxy]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[(2-cyano-1,3-benzothiazol-6-yl)oxy]propyl]carbamate is CC(C)(C)OC(=O)NCCCOc1ccc2nc(C#N)sc2c1.
What is the InChIKey of tert-butyl N-[3-[(2-cyano-1,3-benzothiazol-6-yl)oxy]propyl]carbamate?
The InChIKey is NGXLLOLDHLUBHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3S/c1-16(2,3)22-15(20)18-7-4-8-21-11-5-6-12-13(9-11)23-14(10-17)19-12/h5-6,9H,4,7-8H2,1-3H3,(H,18,20).
What are the key properties of tert-butyl N-[3-[(2-cyano-1,3-benzothiazol-6-yl)oxy]propyl]carbamate?
tert-butyl N-[3-[(2-cyano-1,3-benzothiazol-6-yl)oxy]propyl]carbamate has a molecular weight of 333.41 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[(2-cyano-1,3-benzothiazol-6-yl)oxy]propyl]carbamate is sourced from PubChem (CID 58797688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).