tert-butyl N-[5-[4-[6-(dimethylamino)-1,3-benzothiazol-2-yl]phenyl]-2-pyridinyl]-N-(1-hydroxy-2-methylpropan-2-yl)carbamate

C29H34N4O3S — CID 166127103

IUPACtert-butyl N-[5-[4-[6-(dimethylamino)-1,3-benzothiazol-2-yl]phenyl]-2-pyridinyl]-N-(1-hydroxy-2-methylpropan-2-yl)carbamate
SMILESCN(C)c1ccc2nc(-c3ccc(-c4ccc(N(C(=O)OC(C)(C)C)C(C)(C)CO)nc4)cc3)sc2c1
InChIInChI=1S/C29H34N4O3S/c1-28(2,3)36-27(35)33(29(4,5)18-34)25-15-12-21(17-30-25)19-8-10-20(11-9-19)26-31-23-14-13-22(32(6)7)16-24(23)37-26/h8-17,34H,18H2,1-7H3
InChIKeyMBJNZWIJXHCFOS-UHFFFAOYSA-N
MW518.68 g/mol
LogP6.60
Rot. Bonds6

About tert-butyl N-[5-[4-[6-(dimethylamino)-1,3-benzothiazol-2-yl]phenyl]-2-pyridinyl]-N-(1-hydroxy-2-methylpropan-2-yl)carbamate

tert-butyl N-[5-[4-[6-(dimethylamino)-1,3-benzothiazol-2-yl]phenyl]-2-pyridinyl]-N-(1-hydroxy-2-methylpropan-2-yl)carbamate (PubChem CID 166127103) has the molecular formula C29H34N4O3S and a molecular weight of 518.68 g/mol. Its IUPAC name is tert-butyl N-[5-[4-[6-(dimethylamino)-1,3-benzothiazol-2-yl]phenyl]-2-pyridinyl]-N-(1-hydroxy-2-methylpropan-2-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[4-[6-(dimethylamino)-1,3-benzothiazol-2-yl]phenyl]-2-pyridinyl]-N-(1-hydroxy-2-methylpropan-2-yl)carbamate
PubChem CID166127103
Molecular FormulaC29H34N4O3S
Molecular Weight518.68 g/mol
Exact Mass518.24
IUPAC Nametert-butyl N-[5-[4-[6-(dimethylamino)-1,3-benzothiazol-2-yl]phenyl]-2-pyridinyl]-N-(1-hydroxy-2-methylpropan-2-yl)carbamate
SMILESCN(C)c1ccc2nc(-c3ccc(-c4ccc(N(C(=O)OC(C)(C)C)C(C)(C)CO)nc4)cc3)sc2c1
InChIInChI=1S/C29H34N4O3S/c1-28(2,3)36-27(35)33(29(4,5)18-34)25-15-12-21(17-30-25)19-8-10-20(11-9-19)26-31-23-14-13-22(32(6)7)16-24(23)37-26/h8-17,34H,18H2,1-7H3
InChIKeyMBJNZWIJXHCFOS-UHFFFAOYSA-N
XLogP6.60
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.68
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[4-[6-(dimethylamino)-1,3-benzothiazol-2-yl]phenyl]-2-pyridinyl]-N-(1-hydroxy-2-methylpropan-2-yl)carbamate?
The IUPAC name of tert-butyl N-[5-[4-[6-(dimethylamino)-1,3-benzothiazol-2-yl]phenyl]-2-pyridinyl]-N-(1-hydroxy-2-methylpropan-2-yl)carbamate (CID 166127103) is tert-butyl N-[5-[4-[6-(dimethylamino)-1,3-benzothiazol-2-yl]phenyl]-2-pyridinyl]-N-(1-hydroxy-2-methylpropan-2-yl)carbamate.
What is the SMILES notation for tert-butyl N-[5-[4-[6-(dimethylamino)-1,3-benzothiazol-2-yl]phenyl]-2-pyridinyl]-N-(1-hydroxy-2-methylpropan-2-yl)carbamate?
The canonical SMILES for tert-butyl N-[5-[4-[6-(dimethylamino)-1,3-benzothiazol-2-yl]phenyl]-2-pyridinyl]-N-(1-hydroxy-2-methylpropan-2-yl)carbamate is CN(C)c1ccc2nc(-c3ccc(-c4ccc(N(C(=O)OC(C)(C)C)C(C)(C)CO)nc4)cc3)sc2c1.
What is the InChIKey of tert-butyl N-[5-[4-[6-(dimethylamino)-1,3-benzothiazol-2-yl]phenyl]-2-pyridinyl]-N-(1-hydroxy-2-methylpropan-2-yl)carbamate?
The InChIKey is MBJNZWIJXHCFOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O3S/c1-28(2,3)36-27(35)33(29(4,5)18-34)25-15-12-21(17-30-25)19-8-10-20(11-9-19)26-31-23-14-13-22(32(6)7)16-24(23)37-26/h8-17,34H,18H2,1-7H3.
What are the key properties of tert-butyl N-[5-[4-[6-(dimethylamino)-1,3-benzothiazol-2-yl]phenyl]-2-pyridinyl]-N-(1-hydroxy-2-methylpropan-2-yl)carbamate?
tert-butyl N-[5-[4-[6-(dimethylamino)-1,3-benzothiazol-2-yl]phenyl]-2-pyridinyl]-N-(1-hydroxy-2-methylpropan-2-yl)carbamate has a molecular weight of 518.68 g/mol, XLogP of 6.60, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[4-[6-(dimethylamino)-1,3-benzothiazol-2-yl]phenyl]-2-pyridinyl]-N-(1-hydroxy-2-methylpropan-2-yl)carbamate is sourced from PubChem (CID 166127103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).