methyl 2-[6-(ethylcarbamoylamino)-4-(4-phenyl-1,3-thiazol-2-yl)-3-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)-1,3-thiazole-5-carboxylate

C25H22N8O3S2 — CID 67288957

About methyl 2-[6-(ethylcarbamoylamino)-4-(4-phenyl-1,3-thiazol-2-yl)-3-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)-1,3-thiazole-5-carboxylate

methyl 2-[6-(ethylcarbamoylamino)-4-(4-phenyl-1,3-thiazol-2-yl)-3-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)-1,3-thiazole-5-carboxylate (PubChem CID 67288957) has the molecular formula C25H22N8O3S2 and a molecular weight of 546.64 g/mol. Its IUPAC name is methyl 2-[6-(ethylcarbamoylamino)-4-(4-phenyl-1,3-thiazol-2-yl)-3-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[6-(ethylcarbamoylamino)-4-(4-phenyl-1,3-thiazol-2-yl)-3-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)-1,3-thiazole-5-carboxylate
• PubChem CID: 67288957
• Molecular Formula: C25H22N8O3S2
• Molecular Weight: 546.64 g/mol
• Exact Mass: 546.13
• IUPAC Name: methyl 2-[6-(ethylcarbamoylamino)-4-(4-phenyl-1,3-thiazol-2-yl)-3-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)-1,3-thiazole-5-carboxylate
• SMILES: CCNC(=O)Nc1cc(-c2nc(-c3ccccc3)cs2)c(-c2nc(-c3nncn3C)c(C(=O)OC)s2)cn1
• InChI: InChI=1S/C25H22N8O3S2/c1-4-26-25(35)30-18-10-15(22-29-17(12-37-22)14-8-6-5-7-9-14)16(11-27-18)23-31-19(20(38-23)24(34)36-3)21-32-28-13-33(21)2/h5-13H,4H2,1-3H3,(H2,26,27,30,35)
• InChIKey: XNLZWWXGKVKPJI-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 136.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.64
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-(ethylcarbamoylamino)-4-(4-phenyl-1,3-thiazol-2-yl)-3-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)-1,3-thiazole-5-carboxylate?

The IUPAC name of methyl 2-[6-(ethylcarbamoylamino)-4-(4-phenyl-1,3-thiazol-2-yl)-3-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)-1,3-thiazole-5-carboxylate (CID 67288957) is methyl 2-[6-(ethylcarbamoylamino)-4-(4-phenyl-1,3-thiazol-2-yl)-3-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)-1,3-thiazole-5-carboxylate.

What is the SMILES notation for methyl 2-[6-(ethylcarbamoylamino)-4-(4-phenyl-1,3-thiazol-2-yl)-3-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)-1,3-thiazole-5-carboxylate?

The canonical SMILES for methyl 2-[6-(ethylcarbamoylamino)-4-(4-phenyl-1,3-thiazol-2-yl)-3-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)-1,3-thiazole-5-carboxylate is CCNC(=O)Nc1cc(-c2nc(-c3ccccc3)cs2)c(-c2nc(-c3nncn3C)c(C(=O)OC)s2)cn1.

What is the InChIKey of methyl 2-[6-(ethylcarbamoylamino)-4-(4-phenyl-1,3-thiazol-2-yl)-3-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)-1,3-thiazole-5-carboxylate?

The InChIKey is XNLZWWXGKVKPJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N8O3S2/c1-4-26-25(35)30-18-10-15(22-29-17(12-37-22)14-8-6-5-7-9-14)16(11-27-18)23-31-19(20(38-23)24(34)36-3)21-32-28-13-33(21)2/h5-13H,4H2,1-3H3,(H2,26,27,30,35).

What are the key properties of methyl 2-[6-(ethylcarbamoylamino)-4-(4-phenyl-1,3-thiazol-2-yl)-3-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)-1,3-thiazole-5-carboxylate?

methyl 2-[6-(ethylcarbamoylamino)-4-(4-phenyl-1,3-thiazol-2-yl)-3-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)-1,3-thiazole-5-carboxylate has a molecular weight of 546.64 g/mol, XLogP of 4.72, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[6-(ethylcarbamoylamino)-4-(4-phenyl-1,3-thiazol-2-yl)-3-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 67288957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).