N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(4-methylthiadiazol-5-yl)-1,3-thiazole-4-carboxamide

C26H27F2N5O2S2 — CID 57462758

About N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(4-methylthiadiazol-5-yl)-1,3-thiazole-4-carboxamide

N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(4-methylthiadiazol-5-yl)-1,3-thiazole-4-carboxamide (PubChem CID 57462758) has the molecular formula C26H27F2N5O2S2 and a molecular weight of 543.67 g/mol. Its IUPAC name is N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(4-methylthiadiazol-5-yl)-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(4-methylthiadiazol-5-yl)-1,3-thiazole-4-carboxamide
• PubChem CID: 57462758
• Molecular Formula: C26H27F2N5O2S2
• Molecular Weight: 543.67 g/mol
• Exact Mass: 543.16
• IUPAC Name: N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(4-methylthiadiazol-5-yl)-1,3-thiazole-4-carboxamide
• SMILES: CCc1cccc(CNC[C@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2csc(-c3snnc3C)n2)c1
• InChI: InChI=1S/C26H27F2N5O2S2/c1-3-16-5-4-6-17(7-16)12-29-13-23(34)21(10-18-8-19(27)11-20(28)9-18)30-25(35)22-14-36-26(31-22)24-15(2)32-33-37-24/h4-9,11,14,21,23,29,34H,3,10,12-13H2,1-2H3,(H,30,35)/t21-,23-/m0/s1
• InChIKey: OPDAQBHTRUUNMV-GMAHTHKFSA-N
• XLogP: 4.30
• TPSA: 100.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.67
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(4-methylthiadiazol-5-yl)-1,3-thiazole-4-carboxamide?

The IUPAC name of N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(4-methylthiadiazol-5-yl)-1,3-thiazole-4-carboxamide (CID 57462758) is N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(4-methylthiadiazol-5-yl)-1,3-thiazole-4-carboxamide.

What is the SMILES notation for N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(4-methylthiadiazol-5-yl)-1,3-thiazole-4-carboxamide?

The canonical SMILES for N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(4-methylthiadiazol-5-yl)-1,3-thiazole-4-carboxamide is CCc1cccc(CNC[C@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2csc(-c3snnc3C)n2)c1.

What is the InChIKey of N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(4-methylthiadiazol-5-yl)-1,3-thiazole-4-carboxamide?

The InChIKey is OPDAQBHTRUUNMV-GMAHTHKFSA-N. The full InChI is InChI=1S/C26H27F2N5O2S2/c1-3-16-5-4-6-17(7-16)12-29-13-23(34)21(10-18-8-19(27)11-20(28)9-18)30-25(35)22-14-36-26(31-22)24-15(2)32-33-37-24/h4-9,11,14,21,23,29,34H,3,10,12-13H2,1-2H3,(H,30,35)/t21-,23-/m0/s1.

What are the key properties of N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(4-methylthiadiazol-5-yl)-1,3-thiazole-4-carboxamide?

N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(4-methylthiadiazol-5-yl)-1,3-thiazole-4-carboxamide has a molecular weight of 543.67 g/mol, XLogP of 4.30, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(4-methylthiadiazol-5-yl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 57462758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).