5-pyridin-4-yl-N-[2-[4-(1,3-thiazol-5-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]furan-2-carboxamide

C25H22F3N5O2S — CID 129046499

About 5-pyridin-4-yl-N-[2-[4-(1,3-thiazol-5-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]furan-2-carboxamide

5-pyridin-4-yl-N-[2-[4-(1,3-thiazol-5-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]furan-2-carboxamide (PubChem CID 129046499) has the molecular formula C25H22F3N5O2S and a molecular weight of 513.55 g/mol. Its IUPAC name is 5-pyridin-4-yl-N-[2-[4-(1,3-thiazol-5-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-pyridin-4-yl-N-[2-[4-(1,3-thiazol-5-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]furan-2-carboxamide
• PubChem CID: 129046499
• Molecular Formula: C25H22F3N5O2S
• Molecular Weight: 513.55 g/mol
• Exact Mass: 513.14
• IUPAC Name: 5-pyridin-4-yl-N-[2-[4-(1,3-thiazol-5-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]furan-2-carboxamide
• SMILES: O=C(Nc1cc(C(F)(F)F)ccc1N1CCN(Cc2cncs2)CC1)c1ccc(-c2ccncc2)o1
• InChI: InChI=1S/C25H22F3N5O2S/c26-25(27,28)18-1-2-21(33-11-9-32(10-12-33)15-19-14-30-16-36-19)20(13-18)31-24(34)23-4-3-22(35-23)17-5-7-29-8-6-17/h1-8,13-14,16H,9-12,15H2,(H,31,34)
• InChIKey: HINAXCLUTGMTNH-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 74.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.55
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-pyridin-4-yl-N-[2-[4-(1,3-thiazol-5-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]furan-2-carboxamide?

The IUPAC name of 5-pyridin-4-yl-N-[2-[4-(1,3-thiazol-5-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]furan-2-carboxamide (CID 129046499) is 5-pyridin-4-yl-N-[2-[4-(1,3-thiazol-5-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]furan-2-carboxamide.

What is the SMILES notation for 5-pyridin-4-yl-N-[2-[4-(1,3-thiazol-5-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]furan-2-carboxamide?

The canonical SMILES for 5-pyridin-4-yl-N-[2-[4-(1,3-thiazol-5-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]furan-2-carboxamide is O=C(Nc1cc(C(F)(F)F)ccc1N1CCN(Cc2cncs2)CC1)c1ccc(-c2ccncc2)o1.

What is the InChIKey of 5-pyridin-4-yl-N-[2-[4-(1,3-thiazol-5-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]furan-2-carboxamide?

The InChIKey is HINAXCLUTGMTNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N5O2S/c26-25(27,28)18-1-2-21(33-11-9-32(10-12-33)15-19-14-30-16-36-19)20(13-18)31-24(34)23-4-3-22(35-23)17-5-7-29-8-6-17/h1-8,13-14,16H,9-12,15H2,(H,31,34).

What are the key properties of 5-pyridin-4-yl-N-[2-[4-(1,3-thiazol-5-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]furan-2-carboxamide?

5-pyridin-4-yl-N-[2-[4-(1,3-thiazol-5-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]furan-2-carboxamide has a molecular weight of 513.55 g/mol, XLogP of 5.39, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-pyridin-4-yl-N-[2-[4-(1,3-thiazol-5-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]furan-2-carboxamide is sourced from PubChem (CID 129046499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).