4-[4-(furan-3-ylmethyl)anilino]-7-[5-(piperidin-1-ylmethyl)thiophen-3-yl]quinoline-3-carbonitrile

C31H28N4OS — CID 23438197

IUPAC4-[4-(furan-3-ylmethyl)anilino]-7-[5-(piperidin-1-ylmethyl)thiophen-3-yl]quinoline-3-carbonitrile
SMILESN#Cc1cnc2cc(-c3csc(CN4CCCCC4)c3)ccc2c1Nc1ccc(Cc2ccoc2)cc1
InChIInChI=1S/C31H28N4OS/c32-17-26-18-33-30-16-24(25-15-28(37-21-25)19-35-11-2-1-3-12-35)6-9-29(30)31(26)34-27-7-4-22(5-8-27)14-23-10-13-36-20-23/h4-10,13,15-16,18,20-21H,1-3,11-12,14,19H2,(H,33,34)
InChIKeySJJFTVYNIBIFLC-UHFFFAOYSA-N
MW504.66 g/mol
LogP7.75
Rot. Bonds7

About 4-[4-(furan-3-ylmethyl)anilino]-7-[5-(piperidin-1-ylmethyl)thiophen-3-yl]quinoline-3-carbonitrile

4-[4-(furan-3-ylmethyl)anilino]-7-[5-(piperidin-1-ylmethyl)thiophen-3-yl]quinoline-3-carbonitrile (PubChem CID 23438197) has the molecular formula C31H28N4OS and a molecular weight of 504.66 g/mol. Its IUPAC name is 4-[4-(furan-3-ylmethyl)anilino]-7-[5-(piperidin-1-ylmethyl)thiophen-3-yl]quinoline-3-carbonitrile.

Molecular Properties

Compound Name4-[4-(furan-3-ylmethyl)anilino]-7-[5-(piperidin-1-ylmethyl)thiophen-3-yl]quinoline-3-carbonitrile
PubChem CID23438197
Molecular FormulaC31H28N4OS
Molecular Weight504.66 g/mol
Exact Mass504.20
IUPAC Name4-[4-(furan-3-ylmethyl)anilino]-7-[5-(piperidin-1-ylmethyl)thiophen-3-yl]quinoline-3-carbonitrile
SMILESN#Cc1cnc2cc(-c3csc(CN4CCCCC4)c3)ccc2c1Nc1ccc(Cc2ccoc2)cc1
InChIInChI=1S/C31H28N4OS/c32-17-26-18-33-30-16-24(25-15-28(37-21-25)19-35-11-2-1-3-12-35)6-9-29(30)31(26)34-27-7-4-22(5-8-27)14-23-10-13-36-20-23/h4-10,13,15-16,18,20-21H,1-3,11-12,14,19H2,(H,33,34)
InChIKeySJJFTVYNIBIFLC-UHFFFAOYSA-N
XLogP7.75
TPSA65.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.66
LogP ≤ 57.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(furan-3-yl)-4-pyridinyl]-7-(4-methylsulfonylphenyl)quinolin-4-amine
CID 164619480
6-(Furan-3-yl)-2-[1-(thiophen-2-ylmethylamino)ethenyl]-8-(trifluoromethyl)quinolin-4-amine
CID 144295905
2-Amino-5-(furan-3-yl)benzonitrile;2-amino-5-naphthalen-1-ylbenzonitrile;2-amino-5-pyridin-3-ylbenzonitrile;2-amino-5-thiophen-3-ylbenzonitrile;2-amino-5-[4-(trifluoromethyl)phenyl]benzonitrile
CID 158228785
2-Amino-4-(furan-3-yl)benzonitrile;2-amino-4-naphthalen-1-ylbenzonitrile;2-amino-4-pyridin-3-ylbenzonitrile;2-amino-4-thiophen-3-ylbenzonitrile;2-amino-4-[4-(trifluoromethyl)phenyl]benzonitrile
CID 160523100
7-[5-(Morpholin-4-ylmethyl)thiophen-3-yl]-4-(4-phenoxyanilino)quinoline-3-carbonitrile
CID 10142672
4-[4-(Furan-3-ylmethyl)anilino]-7-[5-[(4-hydroxypiperidin-1-yl)methyl]thiophen-3-yl]quinoline-3-carbonitrile
CID 23437837
7-[3-[[2-(Dimethylamino)ethylamino]methyl]phenyl]-4-[4-(furan-3-ylmethyl)anilino]quinoline-3-carbonitrile
CID 23437884
4-[4-(Furan-3-ylmethyl)anilino]-7-[5-[(pyridin-4-ylmethylamino)methyl]thiophen-3-yl]quinoline-3-carbonitrile
CID 23437885
4-[4-(Furan-3-ylmethyl)anilino]-7-[5-[(3-morpholin-4-ylpropylamino)methyl]thiophen-3-yl]quinoline-3-carbonitrile
CID 23437936
4-[4-(Furan-3-ylmethyl)anilino]-7-[4-[(2-hydroxyethylamino)methyl]phenyl]quinoline-3-carbonitrile
CID 23438007
4-[4-(Furan-3-ylmethyl)anilino]-7-iodoquinoline-3-carbonitrile
CID 23438034
4-[4-(Furan-3-ylmethyl)anilino]-7-[3-(morpholin-4-ylmethyl)phenyl]quinoline-3-carbonitrile
CID 23438054

Frequently Asked Questions

What is the IUPAC name of 4-[4-(furan-3-ylmethyl)anilino]-7-[5-(piperidin-1-ylmethyl)thiophen-3-yl]quinoline-3-carbonitrile?
The IUPAC name of 4-[4-(furan-3-ylmethyl)anilino]-7-[5-(piperidin-1-ylmethyl)thiophen-3-yl]quinoline-3-carbonitrile (CID 23438197) is 4-[4-(furan-3-ylmethyl)anilino]-7-[5-(piperidin-1-ylmethyl)thiophen-3-yl]quinoline-3-carbonitrile.
What is the SMILES notation for 4-[4-(furan-3-ylmethyl)anilino]-7-[5-(piperidin-1-ylmethyl)thiophen-3-yl]quinoline-3-carbonitrile?
The canonical SMILES for 4-[4-(furan-3-ylmethyl)anilino]-7-[5-(piperidin-1-ylmethyl)thiophen-3-yl]quinoline-3-carbonitrile is N#Cc1cnc2cc(-c3csc(CN4CCCCC4)c3)ccc2c1Nc1ccc(Cc2ccoc2)cc1.
What is the InChIKey of 4-[4-(furan-3-ylmethyl)anilino]-7-[5-(piperidin-1-ylmethyl)thiophen-3-yl]quinoline-3-carbonitrile?
The InChIKey is SJJFTVYNIBIFLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N4OS/c32-17-26-18-33-30-16-24(25-15-28(37-21-25)19-35-11-2-1-3-12-35)6-9-29(30)31(26)34-27-7-4-22(5-8-27)14-23-10-13-36-20-23/h4-10,13,15-16,18,20-21H,1-3,11-12,14,19H2,(H,33,34).
What are the key properties of 4-[4-(furan-3-ylmethyl)anilino]-7-[5-(piperidin-1-ylmethyl)thiophen-3-yl]quinoline-3-carbonitrile?
4-[4-(furan-3-ylmethyl)anilino]-7-[5-(piperidin-1-ylmethyl)thiophen-3-yl]quinoline-3-carbonitrile has a molecular weight of 504.66 g/mol, XLogP of 7.75, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(furan-3-ylmethyl)anilino]-7-[5-(piperidin-1-ylmethyl)thiophen-3-yl]quinoline-3-carbonitrile is sourced from PubChem (CID 23438197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).