tert-butyl N-[2-[4-[6-(dimethylamino)-3-pyridinyl]phenyl]-1,3-benzothiazol-6-yl]-N-ethylcarbamate

C27H30N4O2S — CID 164944062

IUPACtert-butyl N-[2-[4-[6-(dimethylamino)-3-pyridinyl]phenyl]-1,3-benzothiazol-6-yl]-N-ethylcarbamate
SMILESCCN(C(=O)OC(C)(C)C)c1ccc2nc(-c3ccc(-c4ccc(N(C)C)nc4)cc3)sc2c1
InChIInChI=1S/C27H30N4O2S/c1-7-31(26(32)33-27(2,3)4)21-13-14-22-23(16-21)34-25(29-22)19-10-8-18(9-11-19)20-12-15-24(28-17-20)30(5)6/h8-17H,7H2,1-6H3
InChIKeyMMODJCSBYFJILM-UHFFFAOYSA-N
MW474.63 g/mol
LogP6.85
Rot. Bonds5

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

tert-butyl N-[2-[4-[6-(dimethylamino)-3-pyridinyl]phenyl]-1,3-benzothiazol-6-yl]-N-ethylcarbamate (PubChem CID 164944062) has the molecular formula C27H30N4O2S and a molecular weight of 474.63 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[6-(dimethylamino)-3-pyridinyl]phenyl]-1,3-benzothiazol-6-yl]-N-ethylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-[6-(dimethylamino)-3-pyridinyl]phenyl]-1,3-benzothiazol-6-yl]-N-ethylcarbamate
PubChem CID164944062
Molecular FormulaC27H30N4O2S
Molecular Weight474.63 g/mol
Exact Mass474.21
IUPAC Nametert-butyl N-[2-[4-[6-(dimethylamino)-3-pyridinyl]phenyl]-1,3-benzothiazol-6-yl]-N-ethylcarbamate
SMILESCCN(C(=O)OC(C)(C)C)c1ccc2nc(-c3ccc(-c4ccc(N(C)C)nc4)cc3)sc2c1
InChIInChI=1S/C27H30N4O2S/c1-7-31(26(32)33-27(2,3)4)21-13-14-22-23(16-21)34-25(29-22)19-10-8-18(9-11-19)20-12-15-24(28-17-20)30(5)6/h8-17H,7H2,1-6H3
InChIKeyMMODJCSBYFJILM-UHFFFAOYSA-N
XLogP6.85
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.63
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[2-[4-[6-(dimethylamino)-3-pyridinyl]phenyl]-1,3-benzothiazol-6-yl]-N-(2-propoxyethyl)carbamate;ethane
CID 166127118
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
butyl N-[2-[4-[6-(dimethylamino)-3-pyridinyl]phenyl]-1,3-benzothiazol-6-yl]-N-[1-[2-(2-hydroxyethoxy)ethoxy]ethyl]carbamate
CID 175375128
tert-butyl N-methyl-N-(2-pyridin-3-yl-1,3-benzothiazol-6-yl)carbamate
CID 150876946
tert-butyl N-[5-[4-[6-(dimethylamino)-1,3-benzothiazol-2-yl]phenyl]-2-pyridinyl]-N-[2-[2-[3-(5-hydroxy-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]ethoxy]ethyl]carbamate
CID 164721288
tert-butyl N-[4-[6-(1-butoxyethyl)-1,3-benzothiazol-2-yl]phenyl]-N-methylcarbamate
CID 155151124
tert-butyl N-[2-[2-(2-fluoroethoxy)ethoxy]ethyl]-N-[6-[(E)-2-[4-[6-(2-methoxyethoxymethoxy)-1,3-benzothiazol-2-yl]phenyl]ethenyl]naphthalen-2-yl]carbamate
CID 153405872
tert-butyl N-[4-[2-[6-(dimethylamino)-3-pyridinyl]ethenyl]phenyl]-N-methylcarbamate
CID 123193480
tert-butyl N-methyl-N-[4-[6-[(2R)-2-(oxan-2-yloxy)butoxy]-1,3-benzothiazol-2-yl]phenyl]carbamate
CID 122413481
tert-butyl N-ethyl-N-[4-(hydroxymethyl)phenyl]carbamate
CID 69212492
N-[2-[4-(2,2-dimethylpropyl)phenyl]-1,3-benzothiazol-6-yl]-N-oxidohydroxylamine
CID 163937987
tert-butyl N-[2-iodo-4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]-N-methylcarbamate
CID 132943126

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-[6-(dimethylamino)-3-pyridinyl]phenyl]-1,3-benzothiazol-6-yl]-N-ethylcarbamate?
The IUPAC name of tert-butyl N-[2-[4-[6-(dimethylamino)-3-pyridinyl]phenyl]-1,3-benzothiazol-6-yl]-N-ethylcarbamate (CID 164944062) is tert-butyl N-[2-[4-[6-(dimethylamino)-3-pyridinyl]phenyl]-1,3-benzothiazol-6-yl]-N-ethylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[4-[6-(dimethylamino)-3-pyridinyl]phenyl]-1,3-benzothiazol-6-yl]-N-ethylcarbamate?
The canonical SMILES for tert-butyl N-[2-[4-[6-(dimethylamino)-3-pyridinyl]phenyl]-1,3-benzothiazol-6-yl]-N-ethylcarbamate is CCN(C(=O)OC(C)(C)C)c1ccc2nc(-c3ccc(-c4ccc(N(C)C)nc4)cc3)sc2c1.
What is the InChIKey of tert-butyl N-[2-[4-[6-(dimethylamino)-3-pyridinyl]phenyl]-1,3-benzothiazol-6-yl]-N-ethylcarbamate?
The InChIKey is MMODJCSBYFJILM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O2S/c1-7-31(26(32)33-27(2,3)4)21-13-14-22-23(16-21)34-25(29-22)19-10-8-18(9-11-19)20-12-15-24(28-17-20)30(5)6/h8-17H,7H2,1-6H3.
What are the key properties of tert-butyl N-[2-[4-[6-(dimethylamino)-3-pyridinyl]phenyl]-1,3-benzothiazol-6-yl]-N-ethylcarbamate?
tert-butyl N-[2-[4-[6-(dimethylamino)-3-pyridinyl]phenyl]-1,3-benzothiazol-6-yl]-N-ethylcarbamate has a molecular weight of 474.63 g/mol, XLogP of 6.85, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-[6-(dimethylamino)-3-pyridinyl]phenyl]-1,3-benzothiazol-6-yl]-N-ethylcarbamate is sourced from PubChem (CID 164944062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).