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

C23H31N3O3S — CID 164751879

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

tert-butyl (3S)-3-methyl-6-[2-(4-methylmorpholin-2-yl)-1,3-benzothiazol-5-yl]-3,4-dihydro-2H-pyridine-1-carboxylate (PubChem CID 164751879) has the molecular formula C23H31N3O3S and a molecular weight of 429.59 g/mol. Its IUPAC name is tert-butyl (3S)-3-methyl-6-[2-(4-methylmorpholin-2-yl)-1,3-benzothiazol-5-yl]-3,4-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S)-3-methyl-6-[2-(4-methylmorpholin-2-yl)-1,3-benzothiazol-5-yl]-3,4-dihydro-2H-pyridine-1-carboxylate
• PubChem CID: 164751879
• Molecular Formula: C23H31N3O3S
• Molecular Weight: 429.59 g/mol
• Exact Mass: 429.21
• IUPAC Name: tert-butyl (3S)-3-methyl-6-[2-(4-methylmorpholin-2-yl)-1,3-benzothiazol-5-yl]-3,4-dihydro-2H-pyridine-1-carboxylate
• SMILES: C[C@H]1CC=C(c2ccc3sc(C4CN(C)CCO4)nc3c2)N(C(=O)OC(C)(C)C)C1
• InChI: InChI=1S/C23H31N3O3S/c1-15-6-8-18(26(13-15)22(27)29-23(2,3)4)16-7-9-20-17(12-16)24-21(30-20)19-14-25(5)10-11-28-19/h7-9,12,15,19H,6,10-11,13-14H2,1-5H3/t15-,19?/m0/s1
• InChIKey: MVDXWPYAYMTZJS-FUKCDUGKSA-N
• XLogP: 4.92
• TPSA: 54.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.59
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-methyl-6-[2-(4-methylmorpholin-2-yl)-1,3-benzothiazol-5-yl]-3,4-dihydro-2H-pyridine-1-carboxylate?

The IUPAC name of 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) is tert-butyl (3S)-3-methyl-6-[2-(4-methylmorpholin-2-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-(4-methylmorpholin-2-yl)-1,3-benzothiazol-5-yl]-3,4-dihydro-2H-pyridine-1-carboxylate?

The canonical SMILES for tert-butyl (3S)-3-methyl-6-[2-(4-methylmorpholin-2-yl)-1,3-benzothiazol-5-yl]-3,4-dihydro-2H-pyridine-1-carboxylate is C[C@H]1CC=C(c2ccc3sc(C4CN(C)CCO4)nc3c2)N(C(=O)OC(C)(C)C)C1.

What is the InChIKey of tert-butyl (3S)-3-methyl-6-[2-(4-methylmorpholin-2-yl)-1,3-benzothiazol-5-yl]-3,4-dihydro-2H-pyridine-1-carboxylate?

The InChIKey is MVDXWPYAYMTZJS-FUKCDUGKSA-N. The full InChI is InChI=1S/C23H31N3O3S/c1-15-6-8-18(26(13-15)22(27)29-23(2,3)4)16-7-9-20-17(12-16)24-21(30-20)19-14-25(5)10-11-28-19/h7-9,12,15,19H,6,10-11,13-14H2,1-5H3/t15-,19?/m0/s1.

What are the key properties of tert-butyl (3S)-3-methyl-6-[2-(4-methylmorpholin-2-yl)-1,3-benzothiazol-5-yl]-3,4-dihydro-2H-pyridine-1-carboxylate?

tert-butyl (3S)-3-methyl-6-[2-(4-methylmorpholin-2-yl)-1,3-benzothiazol-5-yl]-3,4-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 429.59 g/mol, XLogP of 4.92, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-methyl-6-[2-(4-methylmorpholin-2-yl)-1,3-benzothiazol-5-yl]-3,4-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 164751879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).