N-(8-amino-2,7-naphthyridin-4-yl)-2-[(2R,5S)-2-[2-[1-(dimethylamino)propan-2-yl]-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetamide

C28H33N7O2S — CID 169113427

About N-(8-amino-2,7-naphthyridin-4-yl)-2-[(2R,5S)-2-[2-[1-(dimethylamino)propan-2-yl]-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetamide

N-(8-amino-2,7-naphthyridin-4-yl)-2-[(2R,5S)-2-[2-[1-(dimethylamino)propan-2-yl]-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetamide (PubChem CID 169113427) has the molecular formula C28H33N7O2S and a molecular weight of 531.69 g/mol. Its IUPAC name is N-(8-amino-2,7-naphthyridin-4-yl)-2-[(2R,5S)-2-[2-[1-(dimethylamino)propan-2-yl]-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetamide.

Molecular Properties

• Compound Name: N-(8-amino-2,7-naphthyridin-4-yl)-2-[(2R,5S)-2-[2-[1-(dimethylamino)propan-2-yl]-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetamide
• PubChem CID: 169113427
• Molecular Formula: C28H33N7O2S
• Molecular Weight: 531.69 g/mol
• Exact Mass: 531.24
• IUPAC Name: N-(8-amino-2,7-naphthyridin-4-yl)-2-[(2R,5S)-2-[2-[1-(dimethylamino)propan-2-yl]-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetamide
• SMILES: CC(CN(C)C)c1nc2cc([C@H]3CC[C@H](C)CN3C(=O)C(=O)Nc3cncc4c(N)nccc34)ccc2s1
• InChI: InChI=1S/C28H33N7O2S/c1-16-5-7-23(18-6-8-24-21(11-18)33-27(38-24)17(2)15-34(3)4)35(14-16)28(37)26(36)32-22-13-30-12-20-19(22)9-10-31-25(20)29/h6,8-13,16-17,23H,5,7,14-15H2,1-4H3,(H2,29,31)(H,32,36)/t16-,17?,23+/m0/s1
• InChIKey: FXBVDLQYJNKOLT-BJZPFVDKSA-N
• XLogP: 4.43
• TPSA: 117.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.69
LogP ≤ 5	4.43
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 N-(8-amino-2,7-naphthyridin-4-yl)-2-[(2R,5S)-2-[2-[1-(dimethylamino)propan-2-yl]-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetamide?

The IUPAC name of N-(8-amino-2,7-naphthyridin-4-yl)-2-[(2R,5S)-2-[2-[1-(dimethylamino)propan-2-yl]-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetamide (CID 169113427) is N-(8-amino-2,7-naphthyridin-4-yl)-2-[(2R,5S)-2-[2-[1-(dimethylamino)propan-2-yl]-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetamide.

What is the SMILES notation for N-(8-amino-2,7-naphthyridin-4-yl)-2-[(2R,5S)-2-[2-[1-(dimethylamino)propan-2-yl]-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetamide?

The canonical SMILES for N-(8-amino-2,7-naphthyridin-4-yl)-2-[(2R,5S)-2-[2-[1-(dimethylamino)propan-2-yl]-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetamide is CC(CN(C)C)c1nc2cc([C@H]3CC[C@H](C)CN3C(=O)C(=O)Nc3cncc4c(N)nccc34)ccc2s1.

What is the InChIKey of N-(8-amino-2,7-naphthyridin-4-yl)-2-[(2R,5S)-2-[2-[1-(dimethylamino)propan-2-yl]-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetamide?

The InChIKey is FXBVDLQYJNKOLT-BJZPFVDKSA-N. The full InChI is InChI=1S/C28H33N7O2S/c1-16-5-7-23(18-6-8-24-21(11-18)33-27(38-24)17(2)15-34(3)4)35(14-16)28(37)26(36)32-22-13-30-12-20-19(22)9-10-31-25(20)29/h6,8-13,16-17,23H,5,7,14-15H2,1-4H3,(H2,29,31)(H,32,36)/t16-,17?,23+/m0/s1.

What are the key properties of N-(8-amino-2,7-naphthyridin-4-yl)-2-[(2R,5S)-2-[2-[1-(dimethylamino)propan-2-yl]-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetamide?

N-(8-amino-2,7-naphthyridin-4-yl)-2-[(2R,5S)-2-[2-[1-(dimethylamino)propan-2-yl]-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetamide has a molecular weight of 531.69 g/mol, XLogP of 4.43, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(8-amino-2,7-naphthyridin-4-yl)-2-[(2R,5S)-2-[2-[1-(dimethylamino)propan-2-yl]-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetamide is sourced from PubChem (CID 169113427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).