5-[[2-[(2S)-2-[2-[2-(dimethylamino)ethyl]-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]-2-methoxypyridine-3-carboxamide

C25H30N6O4S — CID 167033076

About 5-[[2-[(2S)-2-[2-[2-(dimethylamino)ethyl]-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]-2-methoxypyridine-3-carboxamide

5-[[2-[(2S)-2-[2-[2-(dimethylamino)ethyl]-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]-2-methoxypyridine-3-carboxamide (PubChem CID 167033076) has the molecular formula C25H30N6O4S and a molecular weight of 510.62 g/mol. Its IUPAC name is 5-[[2-[(2S)-2-[2-[2-(dimethylamino)ethyl]-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]-2-methoxypyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-[[2-[(2S)-2-[2-[2-(dimethylamino)ethyl]-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]-2-methoxypyridine-3-carboxamide
• PubChem CID: 167033076
• Molecular Formula: C25H30N6O4S
• Molecular Weight: 510.62 g/mol
• Exact Mass: 510.20
• IUPAC Name: 5-[[2-[(2S)-2-[2-[2-(dimethylamino)ethyl]-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]-2-methoxypyridine-3-carboxamide
• SMILES: COc1ncc(NC(=O)C(=O)N2CCCC[C@H]2c2ccc3sc(CCN(C)C)nc3c2)cc1C(N)=O
• InChI: InChI=1S/C25H30N6O4S/c1-30(2)11-9-21-29-18-12-15(7-8-20(18)36-21)19-6-4-5-10-31(19)25(34)23(33)28-16-13-17(22(26)32)24(35-3)27-14-16/h7-8,12-14,19H,4-6,9-11H2,1-3H3,(H2,26,32)(H,28,33)/t19-/m0/s1
• InChIKey: DCWLKJDYGSMNMK-IBGZPJMESA-N
• XLogP: 2.60
• TPSA: 130.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.62
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[(2S)-2-[2-[2-(dimethylamino)ethyl]-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]-2-methoxypyridine-3-carboxamide?

The IUPAC name of 5-[[2-[(2S)-2-[2-[2-(dimethylamino)ethyl]-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]-2-methoxypyridine-3-carboxamide (CID 167033076) is 5-[[2-[(2S)-2-[2-[2-(dimethylamino)ethyl]-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]-2-methoxypyridine-3-carboxamide.

What is the SMILES notation for 5-[[2-[(2S)-2-[2-[2-(dimethylamino)ethyl]-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]-2-methoxypyridine-3-carboxamide?

The canonical SMILES for 5-[[2-[(2S)-2-[2-[2-(dimethylamino)ethyl]-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]-2-methoxypyridine-3-carboxamide is COc1ncc(NC(=O)C(=O)N2CCCC[C@H]2c2ccc3sc(CCN(C)C)nc3c2)cc1C(N)=O.

What is the InChIKey of 5-[[2-[(2S)-2-[2-[2-(dimethylamino)ethyl]-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]-2-methoxypyridine-3-carboxamide?

The InChIKey is DCWLKJDYGSMNMK-IBGZPJMESA-N. The full InChI is InChI=1S/C25H30N6O4S/c1-30(2)11-9-21-29-18-12-15(7-8-20(18)36-21)19-6-4-5-10-31(19)25(34)23(33)28-16-13-17(22(26)32)24(35-3)27-14-16/h7-8,12-14,19H,4-6,9-11H2,1-3H3,(H2,26,32)(H,28,33)/t19-/m0/s1.

What are the key properties of 5-[[2-[(2S)-2-[2-[2-(dimethylamino)ethyl]-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]-2-methoxypyridine-3-carboxamide?

5-[[2-[(2S)-2-[2-[2-(dimethylamino)ethyl]-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]-2-methoxypyridine-3-carboxamide has a molecular weight of 510.62 g/mol, XLogP of 2.60, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-[(2S)-2-[2-[2-(dimethylamino)ethyl]-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]-2-methoxypyridine-3-carboxamide is sourced from PubChem (CID 167033076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).