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

C17H20N2O2S — CID 141422344

IUPACtert-butyl 4-(1,3-benzothiazol-5-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2ccc3scnc3c2)CC1
InChIInChI=1S/C17H20N2O2S/c1-17(2,3)21-16(20)19-8-6-12(7-9-19)13-4-5-15-14(10-13)18-11-22-15/h4-6,10-11H,7-9H2,1-3H3
InChIKeyQZWOVJUGUHZOJE-UHFFFAOYSA-N
MW316.43 g/mol
LogP4.32
Rot. Bonds1

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

tert-butyl 4-(1,3-benzothiazol-5-yl)-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 141422344) has the molecular formula C17H20N2O2S and a molecular weight of 316.43 g/mol. Its IUPAC name is tert-butyl 4-(1,3-benzothiazol-5-yl)-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(1,3-benzothiazol-5-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID141422344
Molecular FormulaC17H20N2O2S
Molecular Weight316.43 g/mol
Exact Mass316.12
IUPAC Nametert-butyl 4-(1,3-benzothiazol-5-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2ccc3scnc3c2)CC1
InChIInChI=1S/C17H20N2O2S/c1-17(2,3)21-16(20)19-8-6-12(7-9-19)13-4-5-15-14(10-13)18-11-22-15/h4-6,10-11H,7-9H2,1-3H3
InChIKeyQZWOVJUGUHZOJE-UHFFFAOYSA-N
XLogP4.32
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-pyridin-4-yl-3,6-dihydro-2H-pyridine-1-carboxylate;ethane
CID 144594549
tert-butyl 4-(4-aminophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 53415310
tert-butyl 4-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 121409563
tert-butyl 4-[4-(2,2-dibromoethenyl)-3-fluorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 134362502
tert-butyl 4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 19705303
tert-butyl 4-(6-methoxy-3-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 154620521
tert-butyl 4-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 18364827
4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-2-(trifluoromethyl)benzoic acid
CID 134159387
tert-butyl 4-(3-acetylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 166095111
tert-butyl 4-(4-thiomorpholin-4-ylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 155056800
tert-butyl 4-pyrimidin-5-yl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 142573654
tert-butyl 4-[6-[hydroxy(methyl)amino]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 123296836

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(1,3-benzothiazol-5-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-(1,3-benzothiazol-5-yl)-3,6-dihydro-2H-pyridine-1-carboxylate (CID 141422344) is tert-butyl 4-(1,3-benzothiazol-5-yl)-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(1,3-benzothiazol-5-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(1,3-benzothiazol-5-yl)-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CC=C(c2ccc3scnc3c2)CC1.
What is the InChIKey of tert-butyl 4-(1,3-benzothiazol-5-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is QZWOVJUGUHZOJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2S/c1-17(2,3)21-16(20)19-8-6-12(7-9-19)13-4-5-15-14(10-13)18-11-22-15/h4-6,10-11H,7-9H2,1-3H3.
What are the key properties of tert-butyl 4-(1,3-benzothiazol-5-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-(1,3-benzothiazol-5-yl)-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 316.43 g/mol, XLogP of 4.32, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(1,3-benzothiazol-5-yl)-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 141422344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).