3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-4-(trifluoromethyl)benzamide

C23H23F3N6O2S — CID 86291852

IUPAC3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-4-(trifluoromethyl)benzamide
SMILESCN1CCN(CC(=O)Nc2cc(C(=O)Nc3nnc(-c4ccccc4)s3)ccc2C(F)(F)F)CC1
InChIInChI=1S/C23H23F3N6O2S/c1-31-9-11-32(12-10-31)14-19(33)27-18-13-16(7-8-17(18)23(24,25)26)20(34)28-22-30-29-21(35-22)15-5-3-2-4-6-15/h2-8,13H,9-12,14H2,1H3,(H,27,33)(H,28,30,34)
InChIKeyMZJDILZHTFQSKX-UHFFFAOYSA-N
MW504.54 g/mol
LogP3.66
Rot. Bonds6

About 3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-4-(trifluoromethyl)benzamide

3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-4-(trifluoromethyl)benzamide (PubChem CID 86291852) has the molecular formula C23H23F3N6O2S and a molecular weight of 504.54 g/mol. Its IUPAC name is 3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-4-(trifluoromethyl)benzamide
PubChem CID86291852
Molecular FormulaC23H23F3N6O2S
Molecular Weight504.54 g/mol
Exact Mass504.16
IUPAC Name3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-4-(trifluoromethyl)benzamide
SMILESCN1CCN(CC(=O)Nc2cc(C(=O)Nc3nnc(-c4ccccc4)s3)ccc2C(F)(F)F)CC1
InChIInChI=1S/C23H23F3N6O2S/c1-31-9-11-32(12-10-31)14-19(33)27-18-13-16(7-8-17(18)23(24,25)26)20(34)28-22-30-29-21(35-22)15-5-3-2-4-6-15/h2-8,13H,9-12,14H2,1H3,(H,27,33)(H,28,30,34)
InChIKeyMZJDILZHTFQSKX-UHFFFAOYSA-N
XLogP3.66
TPSA90.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.54
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-4-(trifluoromethyl)benzamide?
The IUPAC name of 3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-4-(trifluoromethyl)benzamide (CID 86291852) is 3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-4-(trifluoromethyl)benzamide.
What is the SMILES notation for 3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-4-(trifluoromethyl)benzamide?
The canonical SMILES for 3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-4-(trifluoromethyl)benzamide is CN1CCN(CC(=O)Nc2cc(C(=O)Nc3nnc(-c4ccccc4)s3)ccc2C(F)(F)F)CC1.
What is the InChIKey of 3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-4-(trifluoromethyl)benzamide?
The InChIKey is MZJDILZHTFQSKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N6O2S/c1-31-9-11-32(12-10-31)14-19(33)27-18-13-16(7-8-17(18)23(24,25)26)20(34)28-22-30-29-21(35-22)15-5-3-2-4-6-15/h2-8,13H,9-12,14H2,1H3,(H,27,33)(H,28,30,34).
What are the key properties of 3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-4-(trifluoromethyl)benzamide?
3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-4-(trifluoromethyl)benzamide has a molecular weight of 504.54 g/mol, XLogP of 3.66, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 86291852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).