4-[4-[(2-acetamido-4-pyridinyl)methoxy]-1,2,5-thiadiazol-3-yl]-N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carboxamide

C23H21F6N7O3S — CID 10371177

About 4-[4-[(2-acetamido-4-pyridinyl)methoxy]-1,2,5-thiadiazol-3-yl]-N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carboxamide

4-[4-[(2-acetamido-4-pyridinyl)methoxy]-1,2,5-thiadiazol-3-yl]-N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carboxamide (PubChem CID 10371177) has the molecular formula C23H21F6N7O3S and a molecular weight of 589.52 g/mol. Its IUPAC name is 4-[4-[(2-acetamido-4-pyridinyl)methoxy]-1,2,5-thiadiazol-3-yl]-N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carboxamide.

Molecular Properties

• Compound Name: 4-[4-[(2-acetamido-4-pyridinyl)methoxy]-1,2,5-thiadiazol-3-yl]-N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carboxamide
• PubChem CID: 10371177
• Molecular Formula: C23H21F6N7O3S
• Molecular Weight: 589.52 g/mol
• Exact Mass: 589.13
• IUPAC Name: 4-[4-[(2-acetamido-4-pyridinyl)methoxy]-1,2,5-thiadiazol-3-yl]-N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carboxamide
• SMILES: CC(=O)Nc1cc(COc2nsnc2N2CCN(C(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)ccn1
• InChI: InChI=1S/C23H21F6N7O3S/c1-13(37)31-18-8-14(2-3-30-18)12-39-20-19(33-40-34-20)35-4-6-36(7-5-35)21(38)32-17-10-15(22(24,25)26)9-16(11-17)23(27,28)29/h2-3,8-11H,4-7,12H2,1H3,(H,32,38)(H,30,31,37)
• InChIKey: BUCBBLHIVMSLDJ-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 112.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.52
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2-acetamido-4-pyridinyl)methoxy]-1,2,5-thiadiazol-3-yl]-N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carboxamide?

The IUPAC name of 4-[4-[(2-acetamido-4-pyridinyl)methoxy]-1,2,5-thiadiazol-3-yl]-N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carboxamide (CID 10371177) is 4-[4-[(2-acetamido-4-pyridinyl)methoxy]-1,2,5-thiadiazol-3-yl]-N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carboxamide.

What is the SMILES notation for 4-[4-[(2-acetamido-4-pyridinyl)methoxy]-1,2,5-thiadiazol-3-yl]-N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carboxamide?

The canonical SMILES for 4-[4-[(2-acetamido-4-pyridinyl)methoxy]-1,2,5-thiadiazol-3-yl]-N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carboxamide is CC(=O)Nc1cc(COc2nsnc2N2CCN(C(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)ccn1.

What is the InChIKey of 4-[4-[(2-acetamido-4-pyridinyl)methoxy]-1,2,5-thiadiazol-3-yl]-N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carboxamide?

The InChIKey is BUCBBLHIVMSLDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F6N7O3S/c1-13(37)31-18-8-14(2-3-30-18)12-39-20-19(33-40-34-20)35-4-6-36(7-5-35)21(38)32-17-10-15(22(24,25)26)9-16(11-17)23(27,28)29/h2-3,8-11H,4-7,12H2,1H3,(H,32,38)(H,30,31,37).

What are the key properties of 4-[4-[(2-acetamido-4-pyridinyl)methoxy]-1,2,5-thiadiazol-3-yl]-N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carboxamide?

4-[4-[(2-acetamido-4-pyridinyl)methoxy]-1,2,5-thiadiazol-3-yl]-N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carboxamide has a molecular weight of 589.52 g/mol, XLogP of 4.86, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(2-acetamido-4-pyridinyl)methoxy]-1,2,5-thiadiazol-3-yl]-N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 10371177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).