2-methyl-N-[4-[2-oxo-2-[[1-phenyl-2-(1H-1,2,4-triazol-5-yl)ethyl]amino]ethyl]-1,3-thiazol-2-yl]furan-3-carboxamide

C21H20N6O3S — CID 155949415

About 2-methyl-N-[4-[2-oxo-2-[[1-phenyl-2-(1H-1,2,4-triazol-5-yl)ethyl]amino]ethyl]-1,3-thiazol-2-yl]furan-3-carboxamide

2-methyl-N-[4-[2-oxo-2-[[1-phenyl-2-(1H-1,2,4-triazol-5-yl)ethyl]amino]ethyl]-1,3-thiazol-2-yl]furan-3-carboxamide (PubChem CID 155949415) has the molecular formula C21H20N6O3S and a molecular weight of 436.50 g/mol. Its IUPAC name is 2-methyl-N-[4-[2-oxo-2-[[1-phenyl-2-(1H-1,2,4-triazol-5-yl)ethyl]amino]ethyl]-1,3-thiazol-2-yl]furan-3-carboxamide.

Molecular Properties

• Compound Name: 2-methyl-N-[4-[2-oxo-2-[[1-phenyl-2-(1H-1,2,4-triazol-5-yl)ethyl]amino]ethyl]-1,3-thiazol-2-yl]furan-3-carboxamide
• PubChem CID: 155949415
• Molecular Formula: C21H20N6O3S
• Molecular Weight: 436.50 g/mol
• Exact Mass: 436.13
• IUPAC Name: 2-methyl-N-[4-[2-oxo-2-[[1-phenyl-2-(1H-1,2,4-triazol-5-yl)ethyl]amino]ethyl]-1,3-thiazol-2-yl]furan-3-carboxamide
• SMILES: Cc1occc1C(=O)Nc1nc(CC(=O)NC(Cc2ncn[nH]2)c2ccccc2)cs1
• InChI: InChI=1S/C21H20N6O3S/c1-13-16(7-8-30-13)20(29)26-21-24-15(11-31-21)9-19(28)25-17(10-18-22-12-23-27-18)14-5-3-2-4-6-14/h2-8,11-12,17H,9-10H2,1H3,(H,25,28)(H,22,23,27)(H,24,26,29)
• InChIKey: HZXDXYIJOUSDRZ-UHFFFAOYSA-N
• XLogP: 3.06
• TPSA: 125.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.50
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[4-[2-oxo-2-[[1-phenyl-2-(1H-1,2,4-triazol-5-yl)ethyl]amino]ethyl]-1,3-thiazol-2-yl]furan-3-carboxamide?

The IUPAC name of 2-methyl-N-[4-[2-oxo-2-[[1-phenyl-2-(1H-1,2,4-triazol-5-yl)ethyl]amino]ethyl]-1,3-thiazol-2-yl]furan-3-carboxamide (CID 155949415) is 2-methyl-N-[4-[2-oxo-2-[[1-phenyl-2-(1H-1,2,4-triazol-5-yl)ethyl]amino]ethyl]-1,3-thiazol-2-yl]furan-3-carboxamide.

What is the SMILES notation for 2-methyl-N-[4-[2-oxo-2-[[1-phenyl-2-(1H-1,2,4-triazol-5-yl)ethyl]amino]ethyl]-1,3-thiazol-2-yl]furan-3-carboxamide?

The canonical SMILES for 2-methyl-N-[4-[2-oxo-2-[[1-phenyl-2-(1H-1,2,4-triazol-5-yl)ethyl]amino]ethyl]-1,3-thiazol-2-yl]furan-3-carboxamide is Cc1occc1C(=O)Nc1nc(CC(=O)NC(Cc2ncn[nH]2)c2ccccc2)cs1.

What is the InChIKey of 2-methyl-N-[4-[2-oxo-2-[[1-phenyl-2-(1H-1,2,4-triazol-5-yl)ethyl]amino]ethyl]-1,3-thiazol-2-yl]furan-3-carboxamide?

The InChIKey is HZXDXYIJOUSDRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O3S/c1-13-16(7-8-30-13)20(29)26-21-24-15(11-31-21)9-19(28)25-17(10-18-22-12-23-27-18)14-5-3-2-4-6-14/h2-8,11-12,17H,9-10H2,1H3,(H,25,28)(H,22,23,27)(H,24,26,29).

What are the key properties of 2-methyl-N-[4-[2-oxo-2-[[1-phenyl-2-(1H-1,2,4-triazol-5-yl)ethyl]amino]ethyl]-1,3-thiazol-2-yl]furan-3-carboxamide?

2-methyl-N-[4-[2-oxo-2-[[1-phenyl-2-(1H-1,2,4-triazol-5-yl)ethyl]amino]ethyl]-1,3-thiazol-2-yl]furan-3-carboxamide has a molecular weight of 436.50 g/mol, XLogP of 3.06, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-N-[4-[2-oxo-2-[[1-phenyl-2-(1H-1,2,4-triazol-5-yl)ethyl]amino]ethyl]-1,3-thiazol-2-yl]furan-3-carboxamide is sourced from PubChem (CID 155949415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).