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

C25H22F3N5O2S — CID 129046499

IUPAC5-pyridin-4-yl-N-[2-[4-(1,3-thiazol-5-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]furan-2-carboxamide
SMILESO=C(Nc1cc(C(F)(F)F)ccc1N1CCN(Cc2cncs2)CC1)c1ccc(-c2ccncc2)o1
InChIInChI=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)
InChIKeyHINAXCLUTGMTNH-UHFFFAOYSA-N
MW513.55 g/mol
LogP5.39
Rot. Bonds6

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 Name5-pyridin-4-yl-N-[2-[4-(1,3-thiazol-5-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]furan-2-carboxamide
PubChem CID129046499
Molecular FormulaC25H22F3N5O2S
Molecular Weight513.55 g/mol
Exact Mass513.14
IUPAC Name5-pyridin-4-yl-N-[2-[4-(1,3-thiazol-5-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]furan-2-carboxamide
SMILESO=C(Nc1cc(C(F)(F)F)ccc1N1CCN(Cc2cncs2)CC1)c1ccc(-c2ccncc2)o1
InChIInChI=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)
InChIKeyHINAXCLUTGMTNH-UHFFFAOYSA-N
XLogP5.39
TPSA74.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.55
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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).