2-methyl-5-[[2-[(2R,5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide

C28H34N6O3S — CID 164751094

About 2-methyl-5-[[2-[(2R,5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide

2-methyl-5-[[2-[(2R,5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide (PubChem CID 164751094) has the molecular formula C28H34N6O3S and a molecular weight of 534.69 g/mol. Its IUPAC name is 2-methyl-5-[[2-[(2R,5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-methyl-5-[[2-[(2R,5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide
• PubChem CID: 164751094
• Molecular Formula: C28H34N6O3S
• Molecular Weight: 534.69 g/mol
• Exact Mass: 534.24
• IUPAC Name: 2-methyl-5-[[2-[(2R,5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide
• SMILES: Cc1ncc(NC(=O)C(=O)N2C[C@@H](C)CC[C@@H]2c2ccc3sc(C4CCN(C)CC4)nc3c2)cc1C(N)=O
• InChI: InChI=1S/C28H34N6O3S/c1-16-4-6-23(19-5-7-24-22(12-19)32-27(38-24)18-8-10-33(3)11-9-18)34(15-16)28(37)26(36)31-20-13-21(25(29)35)17(2)30-14-20/h5,7,12-14,16,18,23H,4,6,8-11,15H2,1-3H3,(H2,29,35)(H,31,36)/t16-,23+/m0/s1
• InChIKey: BYNZSRSYYBIMKO-QMHKHESXSA-N
• XLogP: 3.85
• TPSA: 121.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.69
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[[2-[(2R,5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide?

The IUPAC name of 2-methyl-5-[[2-[(2R,5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide (CID 164751094) is 2-methyl-5-[[2-[(2R,5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide.

What is the SMILES notation for 2-methyl-5-[[2-[(2R,5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide?

The canonical SMILES for 2-methyl-5-[[2-[(2R,5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide is Cc1ncc(NC(=O)C(=O)N2C[C@@H](C)CC[C@@H]2c2ccc3sc(C4CCN(C)CC4)nc3c2)cc1C(N)=O.

What is the InChIKey of 2-methyl-5-[[2-[(2R,5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide?

The InChIKey is BYNZSRSYYBIMKO-QMHKHESXSA-N. The full InChI is InChI=1S/C28H34N6O3S/c1-16-4-6-23(19-5-7-24-22(12-19)32-27(38-24)18-8-10-33(3)11-9-18)34(15-16)28(37)26(36)31-20-13-21(25(29)35)17(2)30-14-20/h5,7,12-14,16,18,23H,4,6,8-11,15H2,1-3H3,(H2,29,35)(H,31,36)/t16-,23+/m0/s1.

What are the key properties of 2-methyl-5-[[2-[(2R,5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide?

2-methyl-5-[[2-[(2R,5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide has a molecular weight of 534.69 g/mol, XLogP of 3.85, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-5-[[2-[(2R,5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide is sourced from PubChem (CID 164751094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).