N-[4-[(4-acetylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]-2-methyl-5-[3-(trifluoromethyl)phenyl]furan-3-carboxamide

C23H23F3N4O3S — CID 172559934

IUPACN-[4-[(4-acetylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]-2-methyl-5-[3-(trifluoromethyl)phenyl]furan-3-carboxamide
SMILESCC(=O)N1CCN(Cc2csc(NC(=O)c3cc(-c4cccc(C(F)(F)F)c4)oc3C)n2)CC1
InChIInChI=1S/C23H23F3N4O3S/c1-14-19(11-20(33-14)16-4-3-5-17(10-16)23(24,25)26)21(32)28-22-27-18(13-34-22)12-29-6-8-30(9-7-29)15(2)31/h3-5,10-11,13H,6-9,12H2,1-2H3,(H,27,28,32)
InChIKeyHTZBSCHSKJGYJM-UHFFFAOYSA-N
MW492.52 g/mol
LogP4.65
Rot. Bonds5

About N-[4-[(4-acetylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]-2-methyl-5-[3-(trifluoromethyl)phenyl]furan-3-carboxamide

N-[4-[(4-acetylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]-2-methyl-5-[3-(trifluoromethyl)phenyl]furan-3-carboxamide (PubChem CID 172559934) has the molecular formula C23H23F3N4O3S and a molecular weight of 492.52 g/mol. Its IUPAC name is N-[4-[(4-acetylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]-2-methyl-5-[3-(trifluoromethyl)phenyl]furan-3-carboxamide.

Molecular Properties

Compound NameN-[4-[(4-acetylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]-2-methyl-5-[3-(trifluoromethyl)phenyl]furan-3-carboxamide
PubChem CID172559934
Molecular FormulaC23H23F3N4O3S
Molecular Weight492.52 g/mol
Exact Mass492.14
IUPAC NameN-[4-[(4-acetylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]-2-methyl-5-[3-(trifluoromethyl)phenyl]furan-3-carboxamide
SMILESCC(=O)N1CCN(Cc2csc(NC(=O)c3cc(-c4cccc(C(F)(F)F)c4)oc3C)n2)CC1
InChIInChI=1S/C23H23F3N4O3S/c1-14-19(11-20(33-14)16-4-3-5-17(10-16)23(24,25)26)21(32)28-22-27-18(13-34-22)12-29-6-8-30(9-7-29)15(2)31/h3-5,10-11,13H,6-9,12H2,1-2H3,(H,27,28,32)
InChIKeyHTZBSCHSKJGYJM-UHFFFAOYSA-N
XLogP4.65
TPSA78.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.52
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-acetylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]-2-methyl-5-[3-(trifluoromethyl)phenyl]furan-3-carboxamide?
The IUPAC name of N-[4-[(4-acetylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]-2-methyl-5-[3-(trifluoromethyl)phenyl]furan-3-carboxamide (CID 172559934) is N-[4-[(4-acetylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]-2-methyl-5-[3-(trifluoromethyl)phenyl]furan-3-carboxamide.
What is the SMILES notation for N-[4-[(4-acetylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]-2-methyl-5-[3-(trifluoromethyl)phenyl]furan-3-carboxamide?
The canonical SMILES for N-[4-[(4-acetylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]-2-methyl-5-[3-(trifluoromethyl)phenyl]furan-3-carboxamide is CC(=O)N1CCN(Cc2csc(NC(=O)c3cc(-c4cccc(C(F)(F)F)c4)oc3C)n2)CC1.
What is the InChIKey of N-[4-[(4-acetylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]-2-methyl-5-[3-(trifluoromethyl)phenyl]furan-3-carboxamide?
The InChIKey is HTZBSCHSKJGYJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N4O3S/c1-14-19(11-20(33-14)16-4-3-5-17(10-16)23(24,25)26)21(32)28-22-27-18(13-34-22)12-29-6-8-30(9-7-29)15(2)31/h3-5,10-11,13H,6-9,12H2,1-2H3,(H,27,28,32).
What are the key properties of N-[4-[(4-acetylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]-2-methyl-5-[3-(trifluoromethyl)phenyl]furan-3-carboxamide?
N-[4-[(4-acetylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]-2-methyl-5-[3-(trifluoromethyl)phenyl]furan-3-carboxamide has a molecular weight of 492.52 g/mol, XLogP of 4.65, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-acetylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]-2-methyl-5-[3-(trifluoromethyl)phenyl]furan-3-carboxamide is sourced from PubChem (CID 172559934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).