[2-[benzyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 6-morpholin-4-ylpyridine-3-carboxylate

C26H28N4O4S — CID 24600773

About [2-[benzyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 6-morpholin-4-ylpyridine-3-carboxylate

[2-[benzyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 6-morpholin-4-ylpyridine-3-carboxylate (PubChem CID 24600773) has the molecular formula C26H28N4O4S and a molecular weight of 492.60 g/mol. Its IUPAC name is [2-[benzyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 6-morpholin-4-ylpyridine-3-carboxylate.

Molecular Properties

• Compound Name: [2-[benzyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 6-morpholin-4-ylpyridine-3-carboxylate
• PubChem CID: 24600773
• Molecular Formula: C26H28N4O4S
• Molecular Weight: 492.60 g/mol
• Exact Mass: 492.18
• IUPAC Name: [2-[benzyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 6-morpholin-4-ylpyridine-3-carboxylate
• SMILES: O=C(OCC(=O)N(Cc1ccccc1)c1nc2c(s1)CCCC2)c1ccc(N2CCOCC2)nc1
• InChI: InChI=1S/C26H28N4O4S/c31-24(18-34-25(32)20-10-11-23(27-16-20)29-12-14-33-15-13-29)30(17-19-6-2-1-3-7-19)26-28-21-8-4-5-9-22(21)35-26/h1-3,6-7,10-11,16H,4-5,8-9,12-15,17-18H2
• InChIKey: WIFAANUVEBZLKM-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 84.86 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.60
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [2-[benzyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 6-morpholin-4-ylpyridine-3-carboxylate?

The IUPAC name of [2-[benzyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 6-morpholin-4-ylpyridine-3-carboxylate (CID 24600773) is [2-[benzyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 6-morpholin-4-ylpyridine-3-carboxylate.

What is the SMILES notation for [2-[benzyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 6-morpholin-4-ylpyridine-3-carboxylate?

The canonical SMILES for [2-[benzyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 6-morpholin-4-ylpyridine-3-carboxylate is O=C(OCC(=O)N(Cc1ccccc1)c1nc2c(s1)CCCC2)c1ccc(N2CCOCC2)nc1.

What is the InChIKey of [2-[benzyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 6-morpholin-4-ylpyridine-3-carboxylate?

The InChIKey is WIFAANUVEBZLKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O4S/c31-24(18-34-25(32)20-10-11-23(27-16-20)29-12-14-33-15-13-29)30(17-19-6-2-1-3-7-19)26-28-21-8-4-5-9-22(21)35-26/h1-3,6-7,10-11,16H,4-5,8-9,12-15,17-18H2.

What are the key properties of [2-[benzyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 6-morpholin-4-ylpyridine-3-carboxylate?

[2-[benzyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 6-morpholin-4-ylpyridine-3-carboxylate has a molecular weight of 492.60 g/mol, XLogP of 3.64, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[benzyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 6-morpholin-4-ylpyridine-3-carboxylate is sourced from PubChem (CID 24600773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).