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

C18H22N2O2S — CID 164752800

IUPACtert-butyl 6-(1,2-benzothiazol-5-yl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate
SMILESCC1CC=C(c2ccc3sncc3c2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H22N2O2S/c1-12-5-7-15(20(11-12)17(21)22-18(2,3)4)13-6-8-16-14(9-13)10-19-23-16/h6-10,12H,5,11H2,1-4H3
InChIKeyRZGACNIVCPXCFL-UHFFFAOYSA-N
MW330.45 g/mol
LogP4.91
Rot. Bonds1

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

tert-butyl 6-(1,2-benzothiazol-5-yl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate (PubChem CID 164752800) has the molecular formula C18H22N2O2S and a molecular weight of 330.45 g/mol. Its IUPAC name is tert-butyl 6-(1,2-benzothiazol-5-yl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-(1,2-benzothiazol-5-yl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate
PubChem CID164752800
Molecular FormulaC18H22N2O2S
Molecular Weight330.45 g/mol
Exact Mass330.14
IUPAC Nametert-butyl 6-(1,2-benzothiazol-5-yl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate
SMILESCC1CC=C(c2ccc3sncc3c2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H22N2O2S/c1-12-5-7-15(20(11-12)17(21)22-18(2,3)4)13-6-8-16-14(9-13)10-19-23-16/h6-10,12H,5,11H2,1-4H3
InChIKeyRZGACNIVCPXCFL-UHFFFAOYSA-N
XLogP4.91
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 ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 6-(1,3-benzothiazol-5-yl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate
CID 164753620
tert-butyl 3-methyl-6-(4-methylphenyl)-3,4-dihydro-2H-pyridine-1-carboxylate
CID 169113845
tert-butyl 3-methyl-6-(2-methylindazol-5-yl)-3,4-dihydro-2H-pyridine-1-carboxylate
CID 171618579
tert-butyl 3-methyl-6-(3-methylquinolin-7-yl)-3,4-dihydro-2H-pyridine-1-carboxylate
CID 169113872
tert-butyl 3-methyl-6-pyrimidin-5-yl-3,4-dihydro-2H-pyridine-1-carboxylate
CID 164751953
tert-butyl (3S)-3-methyl-6-quinolin-7-yl-3,4-dihydro-2H-pyridine-1-carboxylate
CID 169114964
tert-butyl 6-(2-ethylindazol-5-yl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate
CID 169113974
tert-butyl 6-[3-(2-methoxy-2-oxoethyl)-1-benzothiophen-5-yl]-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate
CID 164750311
tert-butyl (3S)-3-methyl-6-[2-(oxan-4-yl)-1,3-benzothiazol-5-yl]-3,4-dihydro-2H-pyridine-1-carboxylate
CID 164752751
tert-butyl (3S)-3-methyl-6-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]-3,4-dihydro-2H-pyridine-1-carboxylate
CID 164750948
tert-butyl (3S)-3-methyl-6-[2-(4-methylmorpholin-2-yl)-1,3-benzothiazol-5-yl]-3,4-dihydro-2H-pyridine-1-carboxylate
CID 164751879
tert-butyl 3-methyl-6-[6-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-2H-pyridine-1-carboxylate
CID 164753101

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-(1,2-benzothiazol-5-yl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 6-(1,2-benzothiazol-5-yl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate (CID 164752800) is tert-butyl 6-(1,2-benzothiazol-5-yl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 6-(1,2-benzothiazol-5-yl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 6-(1,2-benzothiazol-5-yl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate is CC1CC=C(c2ccc3sncc3c2)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 6-(1,2-benzothiazol-5-yl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is RZGACNIVCPXCFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O2S/c1-12-5-7-15(20(11-12)17(21)22-18(2,3)4)13-6-8-16-14(9-13)10-19-23-16/h6-10,12H,5,11H2,1-4H3.
What are the key properties of tert-butyl 6-(1,2-benzothiazol-5-yl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 6-(1,2-benzothiazol-5-yl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 330.45 g/mol, XLogP of 4.91, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-(1,2-benzothiazol-5-yl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 164752800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).