5-[(3,5-difluorophenyl)methyl]-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-phenyl-1,3-thiazol-2-amine

C25H20F2N2OS — CID 72706619

IUPAC5-[(3,5-difluorophenyl)methyl]-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-phenyl-1,3-thiazol-2-amine
SMILESFc1cc(F)cc(Cc2sc(NCc3ccc4c(c3)CCO4)nc2-c2ccccc2)c1
InChIInChI=1S/C25H20F2N2OS/c26-20-11-17(12-21(27)14-20)13-23-24(18-4-2-1-3-5-18)29-25(31-23)28-15-16-6-7-22-19(10-16)8-9-30-22/h1-7,10-12,14H,8-9,13,15H2,(H,28,29)
InChIKeyRFBSPLHWLORYRU-UHFFFAOYSA-N
MW434.51 g/mol
LogP6.23
Rot. Bonds6

About 5-[(3,5-difluorophenyl)methyl]-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-phenyl-1,3-thiazol-2-amine

5-[(3,5-difluorophenyl)methyl]-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-phenyl-1,3-thiazol-2-amine (PubChem CID 72706619) has the molecular formula C25H20F2N2OS and a molecular weight of 434.51 g/mol. Its IUPAC name is 5-[(3,5-difluorophenyl)methyl]-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-phenyl-1,3-thiazol-2-amine.

Molecular Properties

Compound Name5-[(3,5-difluorophenyl)methyl]-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-phenyl-1,3-thiazol-2-amine
PubChem CID72706619
Molecular FormulaC25H20F2N2OS
Molecular Weight434.51 g/mol
Exact Mass434.13
IUPAC Name5-[(3,5-difluorophenyl)methyl]-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-phenyl-1,3-thiazol-2-amine
SMILESFc1cc(F)cc(Cc2sc(NCc3ccc4c(c3)CCO4)nc2-c2ccccc2)c1
InChIInChI=1S/C25H20F2N2OS/c26-20-11-17(12-21(27)14-20)13-23-24(18-4-2-1-3-5-18)29-25(31-23)28-15-16-6-7-22-19(10-16)8-9-30-22/h1-7,10-12,14H,8-9,13,15H2,(H,28,29)
InChIKeyRFBSPLHWLORYRU-UHFFFAOYSA-N
XLogP6.23
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.51
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(3,5-difluorophenyl)methyl]-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-phenyl-1,3-thiazol-2-amine?
The IUPAC name of 5-[(3,5-difluorophenyl)methyl]-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-phenyl-1,3-thiazol-2-amine (CID 72706619) is 5-[(3,5-difluorophenyl)methyl]-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-phenyl-1,3-thiazol-2-amine.
What is the SMILES notation for 5-[(3,5-difluorophenyl)methyl]-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-phenyl-1,3-thiazol-2-amine?
The canonical SMILES for 5-[(3,5-difluorophenyl)methyl]-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-phenyl-1,3-thiazol-2-amine is Fc1cc(F)cc(Cc2sc(NCc3ccc4c(c3)CCO4)nc2-c2ccccc2)c1.
What is the InChIKey of 5-[(3,5-difluorophenyl)methyl]-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-phenyl-1,3-thiazol-2-amine?
The InChIKey is RFBSPLHWLORYRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F2N2OS/c26-20-11-17(12-21(27)14-20)13-23-24(18-4-2-1-3-5-18)29-25(31-23)28-15-16-6-7-22-19(10-16)8-9-30-22/h1-7,10-12,14H,8-9,13,15H2,(H,28,29).
What are the key properties of 5-[(3,5-difluorophenyl)methyl]-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-phenyl-1,3-thiazol-2-amine?
5-[(3,5-difluorophenyl)methyl]-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-phenyl-1,3-thiazol-2-amine has a molecular weight of 434.51 g/mol, XLogP of 6.23, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,5-difluorophenyl)methyl]-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-phenyl-1,3-thiazol-2-amine is sourced from PubChem (CID 72706619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).