2-[(5-carbamoyl-3-pyridinyl)amino]-2-oxoacetic acid;5-[[2-[(2S,5R)-2-[2-[2-(dimethylamino)ethyl]-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide;5-[[2-[(2R,5S)-2-[2-[2-(dimethylamino)ethyl]-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide;N,N-dimethyl-2-[5-[(2S,5R)-5-methylpiperidin-2-yl]-1,3-benzothiazol-2-yl]ethanamine

C75H92N18O10S3 — CID 165012276

About 2-[(5-carbamoyl-3-pyridinyl)amino]-2-oxoacetic acid;5-[[2-[(2S,5R)-2-[2-[2-(dimethylamino)ethyl]-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide;5-[[2-[(2R,5S)-2-[2-[2-(dimethylamino)ethyl]-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide;N,N-dimethyl-2-[5-[(2S,5R)-5-methylpiperidin-2-yl]-1,3-benzothiazol-2-yl]ethanamine

2-[(5-carbamoyl-3-pyridinyl)amino]-2-oxoacetic acid;5-[[2-[(2S,5R)-2-[2-[2-(dimethylamino)ethyl]-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide;5-[[2-[(2R,5S)-2-[2-[2-(dimethylamino)ethyl]-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide;N,N-dimethyl-2-[5-[(2S,5R)-5-methylpiperidin-2-yl]-1,3-benzothiazol-2-yl]ethanamine (PubChem CID 165012276) has the molecular formula C75H92N18O10S3 and a molecular weight of 1501.88 g/mol. Its IUPAC name is 2-[(5-carbamoyl-3-pyridinyl)amino]-2-oxoacetic acid;5-[[2-[(2S,5R)-2-[2-[2-(dimethylamino)ethyl]-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide;5-[[2-[(2R,5S)-2-[2-[2-(dimethylamino)ethyl]-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide;N,N-dimethyl-2-[5-[(2S,5R)-5-methylpiperidin-2-yl]-1,3-benzothiazol-2-yl]ethanamine.

Molecular Properties

• Compound Name: 2-[(5-carbamoyl-3-pyridinyl)amino]-2-oxoacetic acid;5-[[2-[(2S,5R)-2-[2-[2-(dimethylamino)ethyl]-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide;5-[[2-[(2R,5S)-2-[2-[2-(dimethylamino)ethyl]-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide;N,N-dimethyl-2-[5-[(2S,5R)-5-methylpiperidin-2-yl]-1,3-benzothiazol-2-yl]ethanamine
• PubChem CID: 165012276
• Molecular Formula: C75H92N18O10S3
• Molecular Weight: 1501.88 g/mol
• Exact Mass: 1500.64
• IUPAC Name: 2-[(5-carbamoyl-3-pyridinyl)amino]-2-oxoacetic acid;5-[[2-[(2S,5R)-2-[2-[2-(dimethylamino)ethyl]-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide;5-[[2-[(2R,5S)-2-[2-[2-(dimethylamino)ethyl]-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide;N,N-dimethyl-2-[5-[(2S,5R)-5-methylpiperidin-2-yl]-1,3-benzothiazol-2-yl]ethanamine
• SMILES: C[C@@H]1CC[C@@H](c2ccc3sc(CCN(C)C)nc3c2)N(C(=O)C(=O)Nc2cncc(C(N)=O)c2)C1.C[C@@H]1CC[C@@H](c2ccc3sc(CCN(C)C)nc3c2)NC1.C[C@H]1CC[C@H](c2ccc3sc(CCN(C)C)nc3c2)N(C(=O)C(=O)Nc2cncc(C(N)=O)c2)C1.NC(=O)c1cncc(NC(=O)C(=O)O)c1
• InChI: InChI=1S/2C25H30N6O3S.C17H25N3S.C8H7N3O4/c2*1-15-4-6-20(16-5-7-21-19(11-16)29-22(35-21)8-9-30(2)3)31(14-15)25(34)24(33)28-18-10-17(23(26)32)12-27-13-18;1-12-4-6-14(18-11-12)13-5-7-16-15(10-13)19-17(21-16)8-9-20(2)3;9-6(12)4-1-5(3-10-2-4)11-7(13)8(14)15/h2*5,7,10-13,15,20H,4,6,8-9,14H2,1-3H3,(H2,26,32)(H,28,33);5,7,10,12,14,18H,4,6,8-9,11H2,1-3H3;1-3H,(H2,9,12)(H,11,13)(H,14,15)/t2*15-,20+;12-,14+;/m101./s1
• InChIKey: JWQJSSPGAJUDOV-NOAJWNOHSA-N
• XLogP: 8.33
• TPSA: 393.58 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 22
• Rotatable Bonds: 18
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1501.88
LogP ≤ 5	8.33
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(5-carbamoyl-3-pyridinyl)amino]-2-oxoacetic acid;5-[[2-[(2S,5R)-2-[2-[2-(dimethylamino)ethyl]-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide;5-[[2-[(2R,5S)-2-[2-[2-(dimethylamino)ethyl]-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide;N,N-dimethyl-2-[5-[(2S,5R)-5-methylpiperidin-2-yl]-1,3-benzothiazol-2-yl]ethanamine?

The IUPAC name of 2-[(5-carbamoyl-3-pyridinyl)amino]-2-oxoacetic acid;5-[[2-[(2S,5R)-2-[2-[2-(dimethylamino)ethyl]-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide;5-[[2-[(2R,5S)-2-[2-[2-(dimethylamino)ethyl]-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide;N,N-dimethyl-2-[5-[(2S,5R)-5-methylpiperidin-2-yl]-1,3-benzothiazol-2-yl]ethanamine (CID 165012276) is 2-[(5-carbamoyl-3-pyridinyl)amino]-2-oxoacetic acid;5-[[2-[(2S,5R)-2-[2-[2-(dimethylamino)ethyl]-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide;5-[[2-[(2R,5S)-2-[2-[2-(dimethylamino)ethyl]-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide;N,N-dimethyl-2-[5-[(2S,5R)-5-methylpiperidin-2-yl]-1,3-benzothiazol-2-yl]ethanamine.

What is the SMILES notation for 2-[(5-carbamoyl-3-pyridinyl)amino]-2-oxoacetic acid;5-[[2-[(2S,5R)-2-[2-[2-(dimethylamino)ethyl]-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide;5-[[2-[(2R,5S)-2-[2-[2-(dimethylamino)ethyl]-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide;N,N-dimethyl-2-[5-[(2S,5R)-5-methylpiperidin-2-yl]-1,3-benzothiazol-2-yl]ethanamine?

The canonical SMILES for 2-[(5-carbamoyl-3-pyridinyl)amino]-2-oxoacetic acid;5-[[2-[(2S,5R)-2-[2-[2-(dimethylamino)ethyl]-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide;5-[[2-[(2R,5S)-2-[2-[2-(dimethylamino)ethyl]-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide;N,N-dimethyl-2-[5-[(2S,5R)-5-methylpiperidin-2-yl]-1,3-benzothiazol-2-yl]ethanamine is C[C@@H]1CC[C@@H](c2ccc3sc(CCN(C)C)nc3c2)N(C(=O)C(=O)Nc2cncc(C(N)=O)c2)C1.C[C@@H]1CC[C@@H](c2ccc3sc(CCN(C)C)nc3c2)NC1.C[C@H]1CC[C@H](c2ccc3sc(CCN(C)C)nc3c2)N(C(=O)C(=O)Nc2cncc(C(N)=O)c2)C1.NC(=O)c1cncc(NC(=O)C(=O)O)c1.

What is the InChIKey of 2-[(5-carbamoyl-3-pyridinyl)amino]-2-oxoacetic acid;5-[[2-[(2S,5R)-2-[2-[2-(dimethylamino)ethyl]-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide;5-[[2-[(2R,5S)-2-[2-[2-(dimethylamino)ethyl]-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide;N,N-dimethyl-2-[5-[(2S,5R)-5-methylpiperidin-2-yl]-1,3-benzothiazol-2-yl]ethanamine?

The InChIKey is JWQJSSPGAJUDOV-NOAJWNOHSA-N. The full InChI is InChI=1S/2C25H30N6O3S.C17H25N3S.C8H7N3O4/c2*1-15-4-6-20(16-5-7-21-19(11-16)29-22(35-21)8-9-30(2)3)31(14-15)25(34)24(33)28-18-10-17(23(26)32)12-27-13-18;1-12-4-6-14(18-11-12)13-5-7-16-15(10-13)19-17(21-16)8-9-20(2)3;9-6(12)4-1-5(3-10-2-4)11-7(13)8(14)15/h2*5,7,10-13,15,20H,4,6,8-9,14H2,1-3H3,(H2,26,32)(H,28,33);5,7,10,12,14,18H,4,6,8-9,11H2,1-3H3;1-3H,(H2,9,12)(H,11,13)(H,14,15)/t2*15-,20+;12-,14+;/m101./s1.

What are the key properties of 2-[(5-carbamoyl-3-pyridinyl)amino]-2-oxoacetic acid;5-[[2-[(2S,5R)-2-[2-[2-(dimethylamino)ethyl]-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide;5-[[2-[(2R,5S)-2-[2-[2-(dimethylamino)ethyl]-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide;N,N-dimethyl-2-[5-[(2S,5R)-5-methylpiperidin-2-yl]-1,3-benzothiazol-2-yl]ethanamine?

2-[(5-carbamoyl-3-pyridinyl)amino]-2-oxoacetic acid;5-[[2-[(2S,5R)-2-[2-[2-(dimethylamino)ethyl]-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide;5-[[2-[(2R,5S)-2-[2-[2-(dimethylamino)ethyl]-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide;N,N-dimethyl-2-[5-[(2S,5R)-5-methylpiperidin-2-yl]-1,3-benzothiazol-2-yl]ethanamine has a molecular weight of 1501.88 g/mol, XLogP of 8.33, 18 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5-carbamoyl-3-pyridinyl)amino]-2-oxoacetic acid;5-[[2-[(2S,5R)-2-[2-[2-(dimethylamino)ethyl]-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide;5-[[2-[(2R,5S)-2-[2-[2-(dimethylamino)ethyl]-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide;N,N-dimethyl-2-[5-[(2S,5R)-5-methylpiperidin-2-yl]-1,3-benzothiazol-2-yl]ethanamine is sourced from PubChem (CID 165012276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).