N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]-3-[[1-(4-methylpiperazin-1-yl)cyclopropanecarbonyl]amino]-4-(trifluoromethoxy)benzamide

C26H27F3N6O3S — CID 90463063

About N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]-3-[[1-(4-methylpiperazin-1-yl)cyclopropanecarbonyl]amino]-4-(trifluoromethoxy)benzamide

N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]-3-[[1-(4-methylpiperazin-1-yl)cyclopropanecarbonyl]amino]-4-(trifluoromethoxy)benzamide (PubChem CID 90463063) has the molecular formula C26H27F3N6O3S and a molecular weight of 560.60 g/mol. Its IUPAC name is N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]-3-[[1-(4-methylpiperazin-1-yl)cyclopropanecarbonyl]amino]-4-(trifluoromethoxy)benzamide.

Molecular Properties

• Compound Name: N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]-3-[[1-(4-methylpiperazin-1-yl)cyclopropanecarbonyl]amino]-4-(trifluoromethoxy)benzamide
• PubChem CID: 90463063
• Molecular Formula: C26H27F3N6O3S
• Molecular Weight: 560.60 g/mol
• Exact Mass: 560.18
• IUPAC Name: N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]-3-[[1-(4-methylpiperazin-1-yl)cyclopropanecarbonyl]amino]-4-(trifluoromethoxy)benzamide
• SMILES: Cc1ccccc1-c1nnc(NC(=O)c2ccc(OC(F)(F)F)c(NC(=O)C3(N4CCN(C)CC4)CC3)c2)s1
• InChI: InChI=1S/C26H27F3N6O3S/c1-16-5-3-4-6-18(16)22-32-33-24(39-22)31-21(36)17-7-8-20(38-26(27,28)29)19(15-17)30-23(37)25(9-10-25)35-13-11-34(2)12-14-35/h3-8,15H,9-14H2,1-2H3,(H,30,37)(H,31,33,36)
• InChIKey: LDWZCLCNZVXTKQ-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 99.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.60
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]-3-[[1-(4-methylpiperazin-1-yl)cyclopropanecarbonyl]amino]-4-(trifluoromethoxy)benzamide?

The IUPAC name of N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]-3-[[1-(4-methylpiperazin-1-yl)cyclopropanecarbonyl]amino]-4-(trifluoromethoxy)benzamide (CID 90463063) is N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]-3-[[1-(4-methylpiperazin-1-yl)cyclopropanecarbonyl]amino]-4-(trifluoromethoxy)benzamide.

What is the SMILES notation for N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]-3-[[1-(4-methylpiperazin-1-yl)cyclopropanecarbonyl]amino]-4-(trifluoromethoxy)benzamide?

The canonical SMILES for N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]-3-[[1-(4-methylpiperazin-1-yl)cyclopropanecarbonyl]amino]-4-(trifluoromethoxy)benzamide is Cc1ccccc1-c1nnc(NC(=O)c2ccc(OC(F)(F)F)c(NC(=O)C3(N4CCN(C)CC4)CC3)c2)s1.

What is the InChIKey of N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]-3-[[1-(4-methylpiperazin-1-yl)cyclopropanecarbonyl]amino]-4-(trifluoromethoxy)benzamide?

The InChIKey is LDWZCLCNZVXTKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N6O3S/c1-16-5-3-4-6-18(16)22-32-33-24(39-22)31-21(36)17-7-8-20(38-26(27,28)29)19(15-17)30-23(37)25(9-10-25)35-13-11-34(2)12-14-35/h3-8,15H,9-14H2,1-2H3,(H,30,37)(H,31,33,36).

What are the key properties of N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]-3-[[1-(4-methylpiperazin-1-yl)cyclopropanecarbonyl]amino]-4-(trifluoromethoxy)benzamide?

N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]-3-[[1-(4-methylpiperazin-1-yl)cyclopropanecarbonyl]amino]-4-(trifluoromethoxy)benzamide has a molecular weight of 560.60 g/mol, XLogP of 4.38, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]-3-[[1-(4-methylpiperazin-1-yl)cyclopropanecarbonyl]amino]-4-(trifluoromethoxy)benzamide is sourced from PubChem (CID 90463063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).