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

C23H30N2O3S — CID 164752751

IUPACtert-butyl (3S)-3-methyl-6-[2-(oxan-4-yl)-1,3-benzothiazol-5-yl]-3,4-dihydro-2H-pyridine-1-carboxylate
SMILESC[C@H]1CC=C(c2ccc3sc(C4CCOCC4)nc3c2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C23H30N2O3S/c1-15-5-7-19(25(14-15)22(26)28-23(2,3)4)17-6-8-20-18(13-17)24-21(29-20)16-9-11-27-12-10-16/h6-8,13,15-16H,5,9-12,14H2,1-4H3/t15-/m0/s1
InChIKeyXYJBCTCQIQUKGV-HNNXBMFYSA-N
MW414.57 g/mol
LogP5.81
Rot. Bonds2

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

tert-butyl (3S)-3-methyl-6-[2-(oxan-4-yl)-1,3-benzothiazol-5-yl]-3,4-dihydro-2H-pyridine-1-carboxylate (PubChem CID 164752751) has the molecular formula C23H30N2O3S and a molecular weight of 414.57 g/mol. Its IUPAC name is tert-butyl (3S)-3-methyl-6-[2-(oxan-4-yl)-1,3-benzothiazol-5-yl]-3,4-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-methyl-6-[2-(oxan-4-yl)-1,3-benzothiazol-5-yl]-3,4-dihydro-2H-pyridine-1-carboxylate
PubChem CID164752751
Molecular FormulaC23H30N2O3S
Molecular Weight414.57 g/mol
Exact Mass414.20
IUPAC Nametert-butyl (3S)-3-methyl-6-[2-(oxan-4-yl)-1,3-benzothiazol-5-yl]-3,4-dihydro-2H-pyridine-1-carboxylate
SMILESC[C@H]1CC=C(c2ccc3sc(C4CCOCC4)nc3c2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C23H30N2O3S/c1-15-5-7-19(25(14-15)22(26)28-23(2,3)4)17-6-8-20-18(13-17)24-21(29-20)16-9-11-27-12-10-16/h6-8,13,15-16H,5,9-12,14H2,1-4H3/t15-/m0/s1
InChIKeyXYJBCTCQIQUKGV-HNNXBMFYSA-N
XLogP5.81
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.57
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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 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-(oxolan-3-yl)indazol-6-yl]-3,4-dihydro-2H-pyridine-1-carboxylate
CID 169112231
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-quinolin-7-yl-3,4-dihydro-2H-pyridine-1-carboxylate
CID 169114964
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 (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-(4-methylphenyl)-3,4-dihydro-2H-pyridine-1-carboxylate
CID 169113845
tert-butyl 3-methyl-6-[3-methyl-2-(1-methylpiperidin-4-yl)quinolin-7-yl]-3,4-dihydro-2H-pyridine-1-carboxylate
CID 164751588

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-methyl-6-[2-(oxan-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-(oxan-4-yl)-1,3-benzothiazol-5-yl]-3,4-dihydro-2H-pyridine-1-carboxylate (CID 164752751) is tert-butyl (3S)-3-methyl-6-[2-(oxan-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-(oxan-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-(oxan-4-yl)-1,3-benzothiazol-5-yl]-3,4-dihydro-2H-pyridine-1-carboxylate is C[C@H]1CC=C(c2ccc3sc(C4CCOCC4)nc3c2)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (3S)-3-methyl-6-[2-(oxan-4-yl)-1,3-benzothiazol-5-yl]-3,4-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is XYJBCTCQIQUKGV-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H30N2O3S/c1-15-5-7-19(25(14-15)22(26)28-23(2,3)4)17-6-8-20-18(13-17)24-21(29-20)16-9-11-27-12-10-16/h6-8,13,15-16H,5,9-12,14H2,1-4H3/t15-/m0/s1.
What are the key properties of tert-butyl (3S)-3-methyl-6-[2-(oxan-4-yl)-1,3-benzothiazol-5-yl]-3,4-dihydro-2H-pyridine-1-carboxylate?
tert-butyl (3S)-3-methyl-6-[2-(oxan-4-yl)-1,3-benzothiazol-5-yl]-3,4-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 414.57 g/mol, XLogP of 5.81, 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-(oxan-4-yl)-1,3-benzothiazol-5-yl]-3,4-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 164752751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).