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

C25H27F3N4O3S — CID 129032611

IUPAC5-(oxan-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(C2CCOCC2)o1
InChIInChI=1S/C25H27F3N4O3S/c26-25(27,28)18-1-2-21(32-9-7-31(8-10-32)15-19-14-29-16-36-19)20(13-18)30-24(33)23-4-3-22(35-23)17-5-11-34-12-6-17/h1-4,13-14,16-17H,5-12,15H2,(H,30,33)
InChIKeyBGNSFXWJFBFXDD-UHFFFAOYSA-N
MW520.58 g/mol
LogP5.22
Rot. Bonds6

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

5-(oxan-4-yl)-N-[2-[4-(1,3-thiazol-5-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]furan-2-carboxamide (PubChem CID 129032611) has the molecular formula C25H27F3N4O3S and a molecular weight of 520.58 g/mol. Its IUPAC name is 5-(oxan-4-yl)-N-[2-[4-(1,3-thiazol-5-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-(oxan-4-yl)-N-[2-[4-(1,3-thiazol-5-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]furan-2-carboxamide
PubChem CID129032611
Molecular FormulaC25H27F3N4O3S
Molecular Weight520.58 g/mol
Exact Mass520.18
IUPAC Name5-(oxan-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(C2CCOCC2)o1
InChIInChI=1S/C25H27F3N4O3S/c26-25(27,28)18-1-2-21(32-9-7-31(8-10-32)15-19-14-29-16-36-19)20(13-18)30-24(33)23-4-3-22(35-23)17-5-11-34-12-6-17/h1-4,13-14,16-17H,5-12,15H2,(H,30,33)
InChIKeyBGNSFXWJFBFXDD-UHFFFAOYSA-N
XLogP5.22
TPSA70.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.58
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(oxan-4-yl)-N-[2-[4-(1,3-thiazol-5-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]furan-2-carboxamide?
The IUPAC name of 5-(oxan-4-yl)-N-[2-[4-(1,3-thiazol-5-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]furan-2-carboxamide (CID 129032611) is 5-(oxan-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-(oxan-4-yl)-N-[2-[4-(1,3-thiazol-5-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]furan-2-carboxamide?
The canonical SMILES for 5-(oxan-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(C2CCOCC2)o1.
What is the InChIKey of 5-(oxan-4-yl)-N-[2-[4-(1,3-thiazol-5-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]furan-2-carboxamide?
The InChIKey is BGNSFXWJFBFXDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N4O3S/c26-25(27,28)18-1-2-21(32-9-7-31(8-10-32)15-19-14-29-16-36-19)20(13-18)30-24(33)23-4-3-22(35-23)17-5-11-34-12-6-17/h1-4,13-14,16-17H,5-12,15H2,(H,30,33).
What are the key properties of 5-(oxan-4-yl)-N-[2-[4-(1,3-thiazol-5-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]furan-2-carboxamide?
5-(oxan-4-yl)-N-[2-[4-(1,3-thiazol-5-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]furan-2-carboxamide has a molecular weight of 520.58 g/mol, XLogP of 5.22, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(oxan-4-yl)-N-[2-[4-(1,3-thiazol-5-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]furan-2-carboxamide is sourced from PubChem (CID 129032611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).