N-[(1S)-1-[2-(5-cyano-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]ethyl]-3-(difluoromethoxy)-5-methylbenzamide;ethane

C19H20F2N6O2S — CID 156744783

About N-[(1S)-1-[2-(5-cyano-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]ethyl]-3-(difluoromethoxy)-5-methylbenzamide;ethane

N-[(1S)-1-[2-(5-cyano-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]ethyl]-3-(difluoromethoxy)-5-methylbenzamide;ethane (PubChem CID 156744783) has the molecular formula C19H20F2N6O2S and a molecular weight of 434.47 g/mol. Its IUPAC name is N-[(1S)-1-[2-(5-cyano-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]ethyl]-3-(difluoromethoxy)-5-methylbenzamide;ethane.

Molecular Properties

• Compound Name: N-[(1S)-1-[2-(5-cyano-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]ethyl]-3-(difluoromethoxy)-5-methylbenzamide;ethane
• PubChem CID: 156744783
• Molecular Formula: C19H20F2N6O2S
• Molecular Weight: 434.47 g/mol
• Exact Mass: 434.13
• IUPAC Name: N-[(1S)-1-[2-(5-cyano-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]ethyl]-3-(difluoromethoxy)-5-methylbenzamide;ethane
• SMILES: CC.Cc1cc(OC(F)F)cc(C(=O)N[C@@H](C)c2ncnn2-c2ncc(C#N)s2)c1
• InChI: InChI=1S/C17H14F2N6O2S.C2H6/c1-9-3-11(5-12(4-9)27-16(18)19)15(26)24-10(2)14-22-8-23-25(14)17-21-7-13(6-20)28-17;1-2/h3-5,7-8,10,16H,1-2H3,(H,24,26);1-2H3/t10-;/m0./s1
• InChIKey: CPLHUOXCDUFQKS-PPHPATTJSA-N
• XLogP: 4.02
• TPSA: 105.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.47
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[2-(5-cyano-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]ethyl]-3-(difluoromethoxy)-5-methylbenzamide;ethane?

The IUPAC name of N-[(1S)-1-[2-(5-cyano-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]ethyl]-3-(difluoromethoxy)-5-methylbenzamide;ethane (CID 156744783) is N-[(1S)-1-[2-(5-cyano-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]ethyl]-3-(difluoromethoxy)-5-methylbenzamide;ethane.

What is the SMILES notation for N-[(1S)-1-[2-(5-cyano-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]ethyl]-3-(difluoromethoxy)-5-methylbenzamide;ethane?

The canonical SMILES for N-[(1S)-1-[2-(5-cyano-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]ethyl]-3-(difluoromethoxy)-5-methylbenzamide;ethane is CC.Cc1cc(OC(F)F)cc(C(=O)N[C@@H](C)c2ncnn2-c2ncc(C#N)s2)c1.

What is the InChIKey of N-[(1S)-1-[2-(5-cyano-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]ethyl]-3-(difluoromethoxy)-5-methylbenzamide;ethane?

The InChIKey is CPLHUOXCDUFQKS-PPHPATTJSA-N. The full InChI is InChI=1S/C17H14F2N6O2S.C2H6/c1-9-3-11(5-12(4-9)27-16(18)19)15(26)24-10(2)14-22-8-23-25(14)17-21-7-13(6-20)28-17;1-2/h3-5,7-8,10,16H,1-2H3,(H,24,26);1-2H3/t10-;/m0./s1.

What are the key properties of N-[(1S)-1-[2-(5-cyano-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]ethyl]-3-(difluoromethoxy)-5-methylbenzamide;ethane?

N-[(1S)-1-[2-(5-cyano-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]ethyl]-3-(difluoromethoxy)-5-methylbenzamide;ethane has a molecular weight of 434.47 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[2-(5-cyano-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]ethyl]-3-(difluoromethoxy)-5-methylbenzamide;ethane is sourced from PubChem (CID 156744783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).