5-[6-(ethylcarbamoylamino)-4-[5-(2-methoxyethylcarbamoyl)-4-methyl-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylic acid;methyl 5-[6-(ethylcarbamoylamino)-4-[5-(2-methoxyethylcarbamoyl)-4-methyl-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate

C45H50N12O10S2 — CID 159780553

About 5-[6-(ethylcarbamoylamino)-4-[5-(2-methoxyethylcarbamoyl)-4-methyl-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylic acid;methyl 5-[6-(ethylcarbamoylamino)-4-[5-(2-methoxyethylcarbamoyl)-4-methyl-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate

5-[6-(ethylcarbamoylamino)-4-[5-(2-methoxyethylcarbamoyl)-4-methyl-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylic acid;methyl 5-[6-(ethylcarbamoylamino)-4-[5-(2-methoxyethylcarbamoyl)-4-methyl-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate (PubChem CID 159780553) has the molecular formula C45H50N12O10S2 and a molecular weight of 983.10 g/mol. Its IUPAC name is 5-[6-(ethylcarbamoylamino)-4-[5-(2-methoxyethylcarbamoyl)-4-methyl-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylic acid;methyl 5-[6-(ethylcarbamoylamino)-4-[5-(2-methoxyethylcarbamoyl)-4-methyl-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: 5-[6-(ethylcarbamoylamino)-4-[5-(2-methoxyethylcarbamoyl)-4-methyl-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylic acid;methyl 5-[6-(ethylcarbamoylamino)-4-[5-(2-methoxyethylcarbamoyl)-4-methyl-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate
• PubChem CID: 159780553
• Molecular Formula: C45H50N12O10S2
• Molecular Weight: 983.10 g/mol
• Exact Mass: 982.32
• IUPAC Name: 5-[6-(ethylcarbamoylamino)-4-[5-(2-methoxyethylcarbamoyl)-4-methyl-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylic acid;methyl 5-[6-(ethylcarbamoylamino)-4-[5-(2-methoxyethylcarbamoyl)-4-methyl-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate
• SMILES: CCNC(=O)Nc1cc(-c2nc(C)c(C(=O)NCCOC)s2)c(-c2cncc(C(=O)O)c2)cn1.CCNC(=O)Nc1cc(-c2nc(C)c(C(=O)NCCOC)s2)c(-c2cncc(C(=O)OC)c2)cn1
• InChI: InChI=1S/C23H26N6O5S.C22H24N6O5S/c1-5-25-23(32)29-18-9-16(21-28-13(2)19(35-21)20(30)26-6-7-33-3)17(12-27-18)14-8-15(11-24-10-14)22(31)34-4;1-4-24-22(32)28-17-8-15(16(11-26-17)13-7-14(21(30)31)10-23-9-13)20-27-12(2)18(34-20)19(29)25-5-6-33-3/h8-12H,5-7H2,1-4H3,(H,26,30)(H2,25,27,29,32);7-11H,4-6H2,1-3H3,(H,25,29)(H,30,31)(H2,24,26,28,32)
• InChIKey: NHHNNTFLQWHDPN-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 299.86 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 17
• Rotatable Bonds: 18
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	983.10
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[6-(ethylcarbamoylamino)-4-[5-(2-methoxyethylcarbamoyl)-4-methyl-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylic acid;methyl 5-[6-(ethylcarbamoylamino)-4-[5-(2-methoxyethylcarbamoyl)-4-methyl-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate?

The IUPAC name of 5-[6-(ethylcarbamoylamino)-4-[5-(2-methoxyethylcarbamoyl)-4-methyl-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylic acid;methyl 5-[6-(ethylcarbamoylamino)-4-[5-(2-methoxyethylcarbamoyl)-4-methyl-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate (CID 159780553) is 5-[6-(ethylcarbamoylamino)-4-[5-(2-methoxyethylcarbamoyl)-4-methyl-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylic acid;methyl 5-[6-(ethylcarbamoylamino)-4-[5-(2-methoxyethylcarbamoyl)-4-methyl-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate.

What is the SMILES notation for 5-[6-(ethylcarbamoylamino)-4-[5-(2-methoxyethylcarbamoyl)-4-methyl-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylic acid;methyl 5-[6-(ethylcarbamoylamino)-4-[5-(2-methoxyethylcarbamoyl)-4-methyl-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate?

The canonical SMILES for 5-[6-(ethylcarbamoylamino)-4-[5-(2-methoxyethylcarbamoyl)-4-methyl-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylic acid;methyl 5-[6-(ethylcarbamoylamino)-4-[5-(2-methoxyethylcarbamoyl)-4-methyl-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate is CCNC(=O)Nc1cc(-c2nc(C)c(C(=O)NCCOC)s2)c(-c2cncc(C(=O)O)c2)cn1.CCNC(=O)Nc1cc(-c2nc(C)c(C(=O)NCCOC)s2)c(-c2cncc(C(=O)OC)c2)cn1.

What is the InChIKey of 5-[6-(ethylcarbamoylamino)-4-[5-(2-methoxyethylcarbamoyl)-4-methyl-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylic acid;methyl 5-[6-(ethylcarbamoylamino)-4-[5-(2-methoxyethylcarbamoyl)-4-methyl-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate?

The InChIKey is NHHNNTFLQWHDPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O5S.C22H24N6O5S/c1-5-25-23(32)29-18-9-16(21-28-13(2)19(35-21)20(30)26-6-7-33-3)17(12-27-18)14-8-15(11-24-10-14)22(31)34-4;1-4-24-22(32)28-17-8-15(16(11-26-17)13-7-14(21(30)31)10-23-9-13)20-27-12(2)18(34-20)19(29)25-5-6-33-3/h8-12H,5-7H2,1-4H3,(H,26,30)(H2,25,27,29,32);7-11H,4-6H2,1-3H3,(H,25,29)(H,30,31)(H2,24,26,28,32).

What are the key properties of 5-[6-(ethylcarbamoylamino)-4-[5-(2-methoxyethylcarbamoyl)-4-methyl-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylic acid;methyl 5-[6-(ethylcarbamoylamino)-4-[5-(2-methoxyethylcarbamoyl)-4-methyl-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate?

5-[6-(ethylcarbamoylamino)-4-[5-(2-methoxyethylcarbamoyl)-4-methyl-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylic acid;methyl 5-[6-(ethylcarbamoylamino)-4-[5-(2-methoxyethylcarbamoyl)-4-methyl-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate has a molecular weight of 983.10 g/mol, XLogP of 5.67, 18 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[6-(ethylcarbamoylamino)-4-[5-(2-methoxyethylcarbamoyl)-4-methyl-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylic acid;methyl 5-[6-(ethylcarbamoylamino)-4-[5-(2-methoxyethylcarbamoyl)-4-methyl-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate is sourced from PubChem (CID 159780553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).