N-[[4-(aminomethyl)phenyl]methyl]-2-(1-benzothiophen-3-yl)quinoline-4-carboxamide

C26H21N3OS — CID 18729967

IUPACN-[[4-(aminomethyl)phenyl]methyl]-2-(1-benzothiophen-3-yl)quinoline-4-carboxamide
SMILESNCc1ccc(CNC(=O)c2cc(-c3csc4ccccc34)nc3ccccc23)cc1
InChIInChI=1S/C26H21N3OS/c27-14-17-9-11-18(12-10-17)15-28-26(30)21-13-24(29-23-7-3-1-5-19(21)23)22-16-31-25-8-4-2-6-20(22)25/h1-13,16H,14-15,27H2,(H,28,30)
InChIKeyYVNPNTQRBSSTML-UHFFFAOYSA-N
MW423.54 g/mol
LogP5.51
Rot. Bonds5

About N-[[4-(aminomethyl)phenyl]methyl]-2-(1-benzothiophen-3-yl)quinoline-4-carboxamide

N-[[4-(aminomethyl)phenyl]methyl]-2-(1-benzothiophen-3-yl)quinoline-4-carboxamide (PubChem CID 18729967) has the molecular formula C26H21N3OS and a molecular weight of 423.54 g/mol. Its IUPAC name is N-[[4-(aminomethyl)phenyl]methyl]-2-(1-benzothiophen-3-yl)quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[[4-(aminomethyl)phenyl]methyl]-2-(1-benzothiophen-3-yl)quinoline-4-carboxamide
PubChem CID18729967
Molecular FormulaC26H21N3OS
Molecular Weight423.54 g/mol
Exact Mass423.14
IUPAC NameN-[[4-(aminomethyl)phenyl]methyl]-2-(1-benzothiophen-3-yl)quinoline-4-carboxamide
SMILESNCc1ccc(CNC(=O)c2cc(-c3csc4ccccc34)nc3ccccc23)cc1
InChIInChI=1S/C26H21N3OS/c27-14-17-9-11-18(12-10-17)15-28-26(30)21-13-24(29-23-7-3-1-5-19(21)23)22-16-31-25-8-4-2-6-20(22)25/h1-13,16H,14-15,27H2,(H,28,30)
InChIKeyYVNPNTQRBSSTML-UHFFFAOYSA-N
XLogP5.51
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.54
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[4-(aminomethyl)phenyl]methyl]-2-(5-bromo-1-methylindol-3-yl)quinoline-4-carboxamide
CID 18729956
N-benzyl-2-pyridin-4-ylquinoline-4-carboxamide
CID 757748
N-[(4-hydroxyphenyl)methyl]-2-pyridin-4-ylquinoline-4-carboxamide
CID 46539313
2-(2-methylphenyl)-N-[[3-[[[2-(2-methylphenyl)quinoline-4-carbonyl]amino]methyl]phenyl]methyl]quinoline-4-carboxamide
CID 5107909
2-phenyl-N-[(4-sulfamoylphenyl)methyl]quinoline-4-carboxamide
CID 1212425
2-(2-chlorophenyl)-N-[(4-sulfamoylphenyl)methyl]quinoline-4-carboxamide
CID 2168182
2-(1-benzothiophen-3-yl)-N-benzyl-1,3-thiazole-4-carboxamide
CID 117084082
N-[[4-(aminomethyl)phenyl]methyl]-6-iodo-2-quinolin-3-ylquinoline-4-carboxamide
CID 18729976
N-[(4-methoxyphenyl)methyl]-2-(2-methylphenyl)quinoline-4-carboxamide
CID 3269613
2-(2,4-dichlorophenyl)-N-[(4-methylphenyl)methyl]quinoline-4-carboxamide
CID 4162780
N-[[4-(aminomethyl)phenyl]methyl]-6-bromo-2-thiophen-3-ylquinoline-4-carboxamide
CID 18729972
N-[[4-(aminomethyl)phenyl]methyl]-2-(5-bromo-1H-indol-3-yl)quinoline-4-carboxamide;2-(5-bromo-1H-indol-3-yl)-N-[[4-[(dimethylamino)methyl]phenyl]methyl]quinoline-4-carboxamide
CID 161116274

Frequently Asked Questions

What is the IUPAC name of N-[[4-(aminomethyl)phenyl]methyl]-2-(1-benzothiophen-3-yl)quinoline-4-carboxamide?
The IUPAC name of N-[[4-(aminomethyl)phenyl]methyl]-2-(1-benzothiophen-3-yl)quinoline-4-carboxamide (CID 18729967) is N-[[4-(aminomethyl)phenyl]methyl]-2-(1-benzothiophen-3-yl)quinoline-4-carboxamide.
What is the SMILES notation for N-[[4-(aminomethyl)phenyl]methyl]-2-(1-benzothiophen-3-yl)quinoline-4-carboxamide?
The canonical SMILES for N-[[4-(aminomethyl)phenyl]methyl]-2-(1-benzothiophen-3-yl)quinoline-4-carboxamide is NCc1ccc(CNC(=O)c2cc(-c3csc4ccccc34)nc3ccccc23)cc1.
What is the InChIKey of N-[[4-(aminomethyl)phenyl]methyl]-2-(1-benzothiophen-3-yl)quinoline-4-carboxamide?
The InChIKey is YVNPNTQRBSSTML-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3OS/c27-14-17-9-11-18(12-10-17)15-28-26(30)21-13-24(29-23-7-3-1-5-19(21)23)22-16-31-25-8-4-2-6-20(22)25/h1-13,16H,14-15,27H2,(H,28,30).
What are the key properties of N-[[4-(aminomethyl)phenyl]methyl]-2-(1-benzothiophen-3-yl)quinoline-4-carboxamide?
N-[[4-(aminomethyl)phenyl]methyl]-2-(1-benzothiophen-3-yl)quinoline-4-carboxamide has a molecular weight of 423.54 g/mol, XLogP of 5.51, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(aminomethyl)phenyl]methyl]-2-(1-benzothiophen-3-yl)quinoline-4-carboxamide is sourced from PubChem (CID 18729967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).