tert-butyl N-[4-[6-(1-butoxyethyl)-1,3-benzothiazol-2-yl]phenyl]-N-methylcarbamate

C25H32N2O3S — CID 155151124

IUPACtert-butyl N-[4-[6-(1-butoxyethyl)-1,3-benzothiazol-2-yl]phenyl]-N-methylcarbamate
SMILESCCCCOC(C)c1ccc2nc(-c3ccc(N(C)C(=O)OC(C)(C)C)cc3)sc2c1
InChIInChI=1S/C25H32N2O3S/c1-7-8-15-29-17(2)19-11-14-21-22(16-19)31-23(26-21)18-9-12-20(13-10-18)27(6)24(28)30-25(3,4)5/h9-14,16-17H,7-8,15H2,1-6H3
InChIKeyAWTNWAPIWAGLQE-UHFFFAOYSA-N
MW440.61 g/mol
LogP7.21
Rot. Bonds7

About tert-butyl N-[4-[6-(1-butoxyethyl)-1,3-benzothiazol-2-yl]phenyl]-N-methylcarbamate

tert-butyl N-[4-[6-(1-butoxyethyl)-1,3-benzothiazol-2-yl]phenyl]-N-methylcarbamate (PubChem CID 155151124) has the molecular formula C25H32N2O3S and a molecular weight of 440.61 g/mol. Its IUPAC name is tert-butyl N-[4-[6-(1-butoxyethyl)-1,3-benzothiazol-2-yl]phenyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[6-(1-butoxyethyl)-1,3-benzothiazol-2-yl]phenyl]-N-methylcarbamate
PubChem CID155151124
Molecular FormulaC25H32N2O3S
Molecular Weight440.61 g/mol
Exact Mass440.21
IUPAC Nametert-butyl N-[4-[6-(1-butoxyethyl)-1,3-benzothiazol-2-yl]phenyl]-N-methylcarbamate
SMILESCCCCOC(C)c1ccc2nc(-c3ccc(N(C)C(=O)OC(C)(C)C)cc3)sc2c1
InChIInChI=1S/C25H32N2O3S/c1-7-8-15-29-17(2)19-11-14-21-22(16-19)31-23(26-21)18-9-12-20(13-10-18)27(6)24(28)30-25(3,4)5/h9-14,16-17H,7-8,15H2,1-6H3
InChIKeyAWTNWAPIWAGLQE-UHFFFAOYSA-N
XLogP7.21
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.61
LogP ≤ 57.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[6-(1-butoxyethyl)-1,3-benzothiazol-2-yl]phenyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[4-[6-(1-butoxyethyl)-1,3-benzothiazol-2-yl]phenyl]-N-methylcarbamate (CID 155151124) is tert-butyl N-[4-[6-(1-butoxyethyl)-1,3-benzothiazol-2-yl]phenyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[4-[6-(1-butoxyethyl)-1,3-benzothiazol-2-yl]phenyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[4-[6-(1-butoxyethyl)-1,3-benzothiazol-2-yl]phenyl]-N-methylcarbamate is CCCCOC(C)c1ccc2nc(-c3ccc(N(C)C(=O)OC(C)(C)C)cc3)sc2c1.
What is the InChIKey of tert-butyl N-[4-[6-(1-butoxyethyl)-1,3-benzothiazol-2-yl]phenyl]-N-methylcarbamate?
The InChIKey is AWTNWAPIWAGLQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O3S/c1-7-8-15-29-17(2)19-11-14-21-22(16-19)31-23(26-21)18-9-12-20(13-10-18)27(6)24(28)30-25(3,4)5/h9-14,16-17H,7-8,15H2,1-6H3.
What are the key properties of tert-butyl N-[4-[6-(1-butoxyethyl)-1,3-benzothiazol-2-yl]phenyl]-N-methylcarbamate?
tert-butyl N-[4-[6-(1-butoxyethyl)-1,3-benzothiazol-2-yl]phenyl]-N-methylcarbamate has a molecular weight of 440.61 g/mol, XLogP of 7.21, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[6-(1-butoxyethyl)-1,3-benzothiazol-2-yl]phenyl]-N-methylcarbamate is sourced from PubChem (CID 155151124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).