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

C18H22N2O2S — CID 139916466

IUPACtert-butyl 4-(4-methyl-1,3-benzothiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCc1cccc2sc(C3=CCN(C(=O)OC(C)(C)C)CC3)nc12
InChIInChI=1S/C18H22N2O2S/c1-12-6-5-7-14-15(12)19-16(23-14)13-8-10-20(11-9-13)17(21)22-18(2,3)4/h5-8H,9-11H2,1-4H3
InChIKeyKHDRXOLSAYGQJT-UHFFFAOYSA-N
MW330.45 g/mol
LogP4.63
Rot. Bonds1

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

tert-butyl 4-(4-methyl-1,3-benzothiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 139916466) has the molecular formula C18H22N2O2S and a molecular weight of 330.45 g/mol. Its IUPAC name is tert-butyl 4-(4-methyl-1,3-benzothiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-methyl-1,3-benzothiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID139916466
Molecular FormulaC18H22N2O2S
Molecular Weight330.45 g/mol
Exact Mass330.14
IUPAC Nametert-butyl 4-(4-methyl-1,3-benzothiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCc1cccc2sc(C3=CCN(C(=O)OC(C)(C)C)CC3)nc12
InChIInChI=1S/C18H22N2O2S/c1-12-6-5-7-14-15(12)19-16(23-14)13-8-10-20(11-9-13)17(21)22-18(2,3)4/h5-8H,9-11H2,1-4H3
InChIKeyKHDRXOLSAYGQJT-UHFFFAOYSA-N
XLogP4.63
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.45
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-[6-(2,7-dimethylindazol-5-yl)-4-methoxy-1,3-benzothiazol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 153383108
tert-butyl 4-pyridin-4-yl-3,6-dihydro-2H-pyridine-1-carboxylate;ethane
CID 144594549
tert-butyl 4-(2,3,4-trimethylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 158431338
tert-butyl 4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 19705303
tert-butyl 4-(5-methyl-3-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 70915305
tert-butyl 4-(1,3-benzothiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;iodoosmium;3-methyl-3,4-dihydro-2H-pyridin-1-ide
CID 169112938
tert-butyl 4-pyridin-3-yl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 58913408
tert-butyl 4-[5-(5-methylpiperidin-2-yl)-1,3-benzothiazol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 169114844
tert-butyl 4-[2-fluoro-6-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 118483528
tert-butyl 4-(1-ethyl-9-methylphenothiazin-3-ylidene)piperazin-4-ium-1-carboxylate
CID 86667059
tert-butyl 4-(4-aminophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 53415310
tert-butyl 4-isoquinolin-8-yl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 21070952

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-methyl-1,3-benzothiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-(4-methyl-1,3-benzothiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate (CID 139916466) is tert-butyl 4-(4-methyl-1,3-benzothiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-methyl-1,3-benzothiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4-methyl-1,3-benzothiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate is Cc1cccc2sc(C3=CCN(C(=O)OC(C)(C)C)CC3)nc12.
What is the InChIKey of tert-butyl 4-(4-methyl-1,3-benzothiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is KHDRXOLSAYGQJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O2S/c1-12-6-5-7-14-15(12)19-16(23-14)13-8-10-20(11-9-13)17(21)22-18(2,3)4/h5-8H,9-11H2,1-4H3.
What are the key properties of tert-butyl 4-(4-methyl-1,3-benzothiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-(4-methyl-1,3-benzothiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 330.45 g/mol, XLogP of 4.63, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-methyl-1,3-benzothiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 139916466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).