4-[[5-[[N-[(3-fluorophenyl)methyl]-4-[5-(thiomorpholine-4-carbonyl)furan-2-yl]anilino]methyl]-1H-imidazol-2-yl]methyl]benzonitrile

C34H30FN5O2S — CID 70038027

IUPAC4-[[5-[[N-[(3-fluorophenyl)methyl]-4-[5-(thiomorpholine-4-carbonyl)furan-2-yl]anilino]methyl]-1H-imidazol-2-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cc2ncc(CN(Cc3cccc(F)c3)c3ccc(-c4ccc(C(=O)N5CCSCC5)o4)cc3)[nH]2)cc1
InChIInChI=1S/C34H30FN5O2S/c35-28-3-1-2-26(18-28)22-40(23-29-21-37-33(38-29)19-24-4-6-25(20-36)7-5-24)30-10-8-27(9-11-30)31-12-13-32(42-31)34(41)39-14-16-43-17-15-39/h1-13,18,21H,14-17,19,22-23H2,(H,37,38)
InChIKeySJPJCOOVTFAALN-UHFFFAOYSA-N
MW591.71 g/mol
LogP6.67
Rot. Bonds9

About 4-[[5-[[N-[(3-fluorophenyl)methyl]-4-[5-(thiomorpholine-4-carbonyl)furan-2-yl]anilino]methyl]-1H-imidazol-2-yl]methyl]benzonitrile

4-[[5-[[N-[(3-fluorophenyl)methyl]-4-[5-(thiomorpholine-4-carbonyl)furan-2-yl]anilino]methyl]-1H-imidazol-2-yl]methyl]benzonitrile (PubChem CID 70038027) has the molecular formula C34H30FN5O2S and a molecular weight of 591.71 g/mol. Its IUPAC name is 4-[[5-[[N-[(3-fluorophenyl)methyl]-4-[5-(thiomorpholine-4-carbonyl)furan-2-yl]anilino]methyl]-1H-imidazol-2-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[5-[[N-[(3-fluorophenyl)methyl]-4-[5-(thiomorpholine-4-carbonyl)furan-2-yl]anilino]methyl]-1H-imidazol-2-yl]methyl]benzonitrile
PubChem CID70038027
Molecular FormulaC34H30FN5O2S
Molecular Weight591.71 g/mol
Exact Mass591.21
IUPAC Name4-[[5-[[N-[(3-fluorophenyl)methyl]-4-[5-(thiomorpholine-4-carbonyl)furan-2-yl]anilino]methyl]-1H-imidazol-2-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cc2ncc(CN(Cc3cccc(F)c3)c3ccc(-c4ccc(C(=O)N5CCSCC5)o4)cc3)[nH]2)cc1
InChIInChI=1S/C34H30FN5O2S/c35-28-3-1-2-26(18-28)22-40(23-29-21-37-33(38-29)19-24-4-6-25(20-36)7-5-24)30-10-8-27(9-11-30)31-12-13-32(42-31)34(41)39-14-16-43-17-15-39/h1-13,18,21H,14-17,19,22-23H2,(H,37,38)
InChIKeySJPJCOOVTFAALN-UHFFFAOYSA-N
XLogP6.67
TPSA89.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.71
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[[N-[(3-fluorophenyl)methyl]-4-[5-(thiomorpholine-4-carbonyl)furan-2-yl]anilino]methyl]-1H-imidazol-2-yl]methyl]benzonitrile?
The IUPAC name of 4-[[5-[[N-[(3-fluorophenyl)methyl]-4-[5-(thiomorpholine-4-carbonyl)furan-2-yl]anilino]methyl]-1H-imidazol-2-yl]methyl]benzonitrile (CID 70038027) is 4-[[5-[[N-[(3-fluorophenyl)methyl]-4-[5-(thiomorpholine-4-carbonyl)furan-2-yl]anilino]methyl]-1H-imidazol-2-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[5-[[N-[(3-fluorophenyl)methyl]-4-[5-(thiomorpholine-4-carbonyl)furan-2-yl]anilino]methyl]-1H-imidazol-2-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[5-[[N-[(3-fluorophenyl)methyl]-4-[5-(thiomorpholine-4-carbonyl)furan-2-yl]anilino]methyl]-1H-imidazol-2-yl]methyl]benzonitrile is N#Cc1ccc(Cc2ncc(CN(Cc3cccc(F)c3)c3ccc(-c4ccc(C(=O)N5CCSCC5)o4)cc3)[nH]2)cc1.
What is the InChIKey of 4-[[5-[[N-[(3-fluorophenyl)methyl]-4-[5-(thiomorpholine-4-carbonyl)furan-2-yl]anilino]methyl]-1H-imidazol-2-yl]methyl]benzonitrile?
The InChIKey is SJPJCOOVTFAALN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30FN5O2S/c35-28-3-1-2-26(18-28)22-40(23-29-21-37-33(38-29)19-24-4-6-25(20-36)7-5-24)30-10-8-27(9-11-30)31-12-13-32(42-31)34(41)39-14-16-43-17-15-39/h1-13,18,21H,14-17,19,22-23H2,(H,37,38).
What are the key properties of 4-[[5-[[N-[(3-fluorophenyl)methyl]-4-[5-(thiomorpholine-4-carbonyl)furan-2-yl]anilino]methyl]-1H-imidazol-2-yl]methyl]benzonitrile?
4-[[5-[[N-[(3-fluorophenyl)methyl]-4-[5-(thiomorpholine-4-carbonyl)furan-2-yl]anilino]methyl]-1H-imidazol-2-yl]methyl]benzonitrile has a molecular weight of 591.71 g/mol, XLogP of 6.67, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[[N-[(3-fluorophenyl)methyl]-4-[5-(thiomorpholine-4-carbonyl)furan-2-yl]anilino]methyl]-1H-imidazol-2-yl]methyl]benzonitrile is sourced from PubChem (CID 70038027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).