N-[4-[4-(difluoromethoxy)phenyl]-5-methyl-1,3-thiazol-2-yl]-3-(1,4-dioxo-3H-phthalazin-2-yl)propanamide

C22H18F2N4O4S — CID 134029286

About N-[4-[4-(difluoromethoxy)phenyl]-5-methyl-1,3-thiazol-2-yl]-3-(1,4-dioxo-3H-phthalazin-2-yl)propanamide

N-[4-[4-(difluoromethoxy)phenyl]-5-methyl-1,3-thiazol-2-yl]-3-(1,4-dioxo-3H-phthalazin-2-yl)propanamide (PubChem CID 134029286) has the molecular formula C22H18F2N4O4S and a molecular weight of 472.47 g/mol. Its IUPAC name is N-[4-[4-(difluoromethoxy)phenyl]-5-methyl-1,3-thiazol-2-yl]-3-(1,4-dioxo-3H-phthalazin-2-yl)propanamide.

Molecular Properties

• Compound Name: N-[4-[4-(difluoromethoxy)phenyl]-5-methyl-1,3-thiazol-2-yl]-3-(1,4-dioxo-3H-phthalazin-2-yl)propanamide
• PubChem CID: 134029286
• Molecular Formula: C22H18F2N4O4S
• Molecular Weight: 472.47 g/mol
• Exact Mass: 472.10
• IUPAC Name: N-[4-[4-(difluoromethoxy)phenyl]-5-methyl-1,3-thiazol-2-yl]-3-(1,4-dioxo-3H-phthalazin-2-yl)propanamide
• SMILES: Cc1sc(NC(=O)CCn2[nH]c(=O)c3ccccc3c2=O)nc1-c1ccc(OC(F)F)cc1
• InChI: InChI=1S/C22H18F2N4O4S/c1-12-18(13-6-8-14(9-7-13)32-21(23)24)26-22(33-12)25-17(29)10-11-28-20(31)16-5-3-2-4-15(16)19(30)27-28/h2-9,21H,10-11H2,1H3,(H,27,30)(H,25,26,29)
• InChIKey: YSDRJRBIRYBBCI-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 106.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.47
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(difluoromethoxy)phenyl]-5-methyl-1,3-thiazol-2-yl]-3-(1,4-dioxo-3H-phthalazin-2-yl)propanamide?

The IUPAC name of N-[4-[4-(difluoromethoxy)phenyl]-5-methyl-1,3-thiazol-2-yl]-3-(1,4-dioxo-3H-phthalazin-2-yl)propanamide (CID 134029286) is N-[4-[4-(difluoromethoxy)phenyl]-5-methyl-1,3-thiazol-2-yl]-3-(1,4-dioxo-3H-phthalazin-2-yl)propanamide.

What is the SMILES notation for N-[4-[4-(difluoromethoxy)phenyl]-5-methyl-1,3-thiazol-2-yl]-3-(1,4-dioxo-3H-phthalazin-2-yl)propanamide?

The canonical SMILES for N-[4-[4-(difluoromethoxy)phenyl]-5-methyl-1,3-thiazol-2-yl]-3-(1,4-dioxo-3H-phthalazin-2-yl)propanamide is Cc1sc(NC(=O)CCn2[nH]c(=O)c3ccccc3c2=O)nc1-c1ccc(OC(F)F)cc1.

What is the InChIKey of N-[4-[4-(difluoromethoxy)phenyl]-5-methyl-1,3-thiazol-2-yl]-3-(1,4-dioxo-3H-phthalazin-2-yl)propanamide?

The InChIKey is YSDRJRBIRYBBCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F2N4O4S/c1-12-18(13-6-8-14(9-7-13)32-21(23)24)26-22(33-12)25-17(29)10-11-28-20(31)16-5-3-2-4-15(16)19(30)27-28/h2-9,21H,10-11H2,1H3,(H,27,30)(H,25,26,29).

What are the key properties of N-[4-[4-(difluoromethoxy)phenyl]-5-methyl-1,3-thiazol-2-yl]-3-(1,4-dioxo-3H-phthalazin-2-yl)propanamide?

N-[4-[4-(difluoromethoxy)phenyl]-5-methyl-1,3-thiazol-2-yl]-3-(1,4-dioxo-3H-phthalazin-2-yl)propanamide has a molecular weight of 472.47 g/mol, XLogP of 3.75, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-(difluoromethoxy)phenyl]-5-methyl-1,3-thiazol-2-yl]-3-(1,4-dioxo-3H-phthalazin-2-yl)propanamide is sourced from PubChem (CID 134029286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).