bis(5-[[2-[(2S,5R)-2-[2-[2-(dimethylamino)ethyl]-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-2-methoxypyridine-3-carboxamide);5-[[2-[(2R,5S)-2-[2-[2-(dimethylamino)ethyl]-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-2-methoxypyridine-3-carboxamide

C78H96N18O12S3 — CID 165003709

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

bis(5-[[2-[(2S,5R)-2-[2-[2-(dimethylamino)ethyl]-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-2-methoxypyridine-3-carboxamide);5-[[2-[(2R,5S)-2-[2-[2-(dimethylamino)ethyl]-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-2-methoxypyridine-3-carboxamide (PubChem CID 165003709) has the molecular formula C78H96N18O12S3 and a molecular weight of 1573.94 g/mol. Its IUPAC name is bis(5-[[2-[(2S,5R)-2-[2-[2-(dimethylamino)ethyl]-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-2-methoxypyridine-3-carboxamide);5-[[2-[(2R,5S)-2-[2-[2-(dimethylamino)ethyl]-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-2-methoxypyridine-3-carboxamide.

Molecular Properties

• Compound Name: bis(5-[[2-[(2S,5R)-2-[2-[2-(dimethylamino)ethyl]-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-2-methoxypyridine-3-carboxamide);5-[[2-[(2R,5S)-2-[2-[2-(dimethylamino)ethyl]-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-2-methoxypyridine-3-carboxamide
• PubChem CID: 165003709
• Molecular Formula: C78H96N18O12S3
• Molecular Weight: 1573.94 g/mol
• Exact Mass: 1572.66
• IUPAC Name: bis(5-[[2-[(2S,5R)-2-[2-[2-(dimethylamino)ethyl]-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-2-methoxypyridine-3-carboxamide);5-[[2-[(2R,5S)-2-[2-[2-(dimethylamino)ethyl]-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-2-methoxypyridine-3-carboxamide
• SMILES: COc1ncc(NC(=O)C(=O)N2C[C@@H](C)CC[C@@H]2c2ccc3sc(CCN(C)C)nc3c2)cc1C(N)=O.COc1ncc(NC(=O)C(=O)N2C[C@H](C)CC[C@H]2c2ccc3sc(CCN(C)C)nc3c2)cc1C(N)=O.COc1ncc(NC(=O)C(=O)N2C[C@H](C)CC[C@H]2c2ccc3sc(CCN(C)C)nc3c2)cc1C(N)=O
• InChI: InChI=1S/3C26H32N6O4S/c3*1-15-5-7-20(16-6-8-21-19(11-16)30-22(37-21)9-10-31(2)3)32(14-15)26(35)24(34)29-17-12-18(23(27)33)25(36-4)28-13-17/h3*6,8,11-13,15,20H,5,7,9-10,14H2,1-4H3,(H2,27,33)(H,29,34)/t3*15-,20+/m110/s1
• InChIKey: IQIFHLBBOYBBLU-FOQBOSEQSA-N
• XLogP: 8.52
• TPSA: 392.25 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 24
• Rotatable Bonds: 21
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1573.94
LogP ≤ 5	8.52
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of bis(5-[[2-[(2S,5R)-2-[2-[2-(dimethylamino)ethyl]-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-2-methoxypyridine-3-carboxamide);5-[[2-[(2R,5S)-2-[2-[2-(dimethylamino)ethyl]-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-2-methoxypyridine-3-carboxamide (CID 165003709) is bis(5-[[2-[(2S,5R)-2-[2-[2-(dimethylamino)ethyl]-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-2-methoxypyridine-3-carboxamide);5-[[2-[(2R,5S)-2-[2-[2-(dimethylamino)ethyl]-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-2-methoxypyridine-3-carboxamide.

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

The canonical SMILES for bis(5-[[2-[(2S,5R)-2-[2-[2-(dimethylamino)ethyl]-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-2-methoxypyridine-3-carboxamide);5-[[2-[(2R,5S)-2-[2-[2-(dimethylamino)ethyl]-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-2-methoxypyridine-3-carboxamide is COc1ncc(NC(=O)C(=O)N2C[C@@H](C)CC[C@@H]2c2ccc3sc(CCN(C)C)nc3c2)cc1C(N)=O.COc1ncc(NC(=O)C(=O)N2C[C@H](C)CC[C@H]2c2ccc3sc(CCN(C)C)nc3c2)cc1C(N)=O.COc1ncc(NC(=O)C(=O)N2C[C@H](C)CC[C@H]2c2ccc3sc(CCN(C)C)nc3c2)cc1C(N)=O.

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

The InChIKey is IQIFHLBBOYBBLU-FOQBOSEQSA-N. The full InChI is InChI=1S/3C26H32N6O4S/c3*1-15-5-7-20(16-6-8-21-19(11-16)30-22(37-21)9-10-31(2)3)32(14-15)26(35)24(34)29-17-12-18(23(27)33)25(36-4)28-13-17/h3*6,8,11-13,15,20H,5,7,9-10,14H2,1-4H3,(H2,27,33)(H,29,34)/t3*15-,20+/m110/s1.

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

bis(5-[[2-[(2S,5R)-2-[2-[2-(dimethylamino)ethyl]-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-2-methoxypyridine-3-carboxamide);5-[[2-[(2R,5S)-2-[2-[2-(dimethylamino)ethyl]-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-2-methoxypyridine-3-carboxamide has a molecular weight of 1573.94 g/mol, XLogP of 8.52, 21 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for bis(5-[[2-[(2S,5R)-2-[2-[2-(dimethylamino)ethyl]-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-2-methoxypyridine-3-carboxamide);5-[[2-[(2R,5S)-2-[2-[2-(dimethylamino)ethyl]-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-2-methoxypyridine-3-carboxamide is sourced from PubChem (CID 165003709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).