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

C24H33N3O2S — CID 164750948

IUPACtert-butyl (3S)-3-methyl-6-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]-3,4-dihydro-2H-pyridine-1-carboxylate
SMILESC[C@H]1CC=C(c2ccc3sc(C4CCN(C)CC4)nc3c2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C24H33N3O2S/c1-16-6-8-20(27(15-16)23(28)29-24(2,3)4)18-7-9-21-19(14-18)25-22(30-21)17-10-12-26(5)13-11-17/h7-9,14,16-17H,6,10-13,15H2,1-5H3/t16-/m0/s1
InChIKeyGGJYXIDVEJCGSA-INIZCTEOSA-N
MW427.61 g/mol
LogP5.72
Rot. Bonds2

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

tert-butyl (3S)-3-methyl-6-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]-3,4-dihydro-2H-pyridine-1-carboxylate (PubChem CID 164750948) has the molecular formula C24H33N3O2S and a molecular weight of 427.61 g/mol. Its IUPAC name is tert-butyl (3S)-3-methyl-6-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]-3,4-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-methyl-6-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]-3,4-dihydro-2H-pyridine-1-carboxylate
PubChem CID164750948
Molecular FormulaC24H33N3O2S
Molecular Weight427.61 g/mol
Exact Mass427.23
IUPAC Nametert-butyl (3S)-3-methyl-6-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]-3,4-dihydro-2H-pyridine-1-carboxylate
SMILESC[C@H]1CC=C(c2ccc3sc(C4CCN(C)CC4)nc3c2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C24H33N3O2S/c1-16-6-8-20(27(15-16)23(28)29-24(2,3)4)18-7-9-21-19(14-18)25-22(30-21)17-10-12-26(5)13-11-17/h7-9,14,16-17H,6,10-13,15H2,1-5H3/t16-/m0/s1
InChIKeyGGJYXIDVEJCGSA-INIZCTEOSA-N
XLogP5.72
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.61
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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-(4-methylmorpholin-2-yl)-1,3-benzothiazol-5-yl]-3,4-dihydro-2H-pyridine-1-carboxylate
CID 164751879
tert-butyl 3-methyl-6-[3-methyl-2-(1-methylpiperidin-4-yl)quinolin-7-yl]-3,4-dihydro-2H-pyridine-1-carboxylate
CID 164751588
tert-butyl 6-(1,3-benzothiazol-5-yl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate
CID 164753620
tert-butyl 6-[2-[1-(dimethylamino)propan-2-yl]-1,3-benzothiazol-5-yl]-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate
CID 170062144
tert-butyl (3S)-3-methyl-6-[2-(1-methylpyrrolidin-3-yl)indazol-6-yl]-3,4-dihydro-2H-pyridine-1-carboxylate
CID 170083473
tert-butyl 6-[2-(1,3-dimethylpiperidin-4-yl)indazol-6-yl]-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate
CID 169113679
tert-butyl (3S)-6-[2-[(3R,4R)-1,3-dimethylpiperidin-4-yl]indazol-6-yl]-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate
CID 176754580
tert-butyl 6-(1,2-benzothiazol-5-yl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate
CID 164752800
tert-butyl (3S)-3-methyl-6-[2-(2-pyrrolidin-1-ylethyl)-1,3-benzothiazol-5-yl]-3,4-dihydro-2H-pyridine-1-carboxylate;5-[(3S)-3-methyl-2,3,4,5-tetrahydropyridin-6-yl]-2-(2-pyrrolidin-1-ylethyl)-1,3-benzothiazole
CID 165040140
tert-butyl 3-methyl-6-(3-methylquinolin-7-yl)-3,4-dihydro-2H-pyridine-1-carboxylate
CID 169113872
tert-butyl 3-methyl-6-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3,4-dihydro-2H-pyridine-1-carboxylate
CID 169113338

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-methyl-6-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]-3,4-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of 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) is tert-butyl (3S)-3-methyl-6-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]-3,4-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-methyl-6-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]-3,4-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-methyl-6-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]-3,4-dihydro-2H-pyridine-1-carboxylate is C[C@H]1CC=C(c2ccc3sc(C4CCN(C)CC4)nc3c2)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (3S)-3-methyl-6-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]-3,4-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is GGJYXIDVEJCGSA-INIZCTEOSA-N. The full InChI is InChI=1S/C24H33N3O2S/c1-16-6-8-20(27(15-16)23(28)29-24(2,3)4)18-7-9-21-19(14-18)25-22(30-21)17-10-12-26(5)13-11-17/h7-9,14,16-17H,6,10-13,15H2,1-5H3/t16-/m0/s1.
What are the key properties of tert-butyl (3S)-3-methyl-6-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]-3,4-dihydro-2H-pyridine-1-carboxylate?
tert-butyl (3S)-3-methyl-6-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]-3,4-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 427.61 g/mol, XLogP of 5.72, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-methyl-6-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]-3,4-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 164750948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).