N-isoquinolin-3-yl-2-[(3-thiophen-3-yl-4-pyridinyl)methylamino]benzamide

C26H20N4OS — CID 12020681

IUPACN-isoquinolin-3-yl-2-[(3-thiophen-3-yl-4-pyridinyl)methylamino]benzamide
SMILESO=C(Nc1cc2ccccc2cn1)c1ccccc1NCc1ccncc1-c1ccsc1
InChIInChI=1S/C26H20N4OS/c31-26(30-25-13-18-5-1-2-6-19(18)14-29-25)22-7-3-4-8-24(22)28-15-20-9-11-27-16-23(20)21-10-12-32-17-21/h1-14,16-17,28H,15H2,(H,29,30,31)
InChIKeyAOBONTSDRGSRPD-UHFFFAOYSA-N
MW436.54 g/mol
LogP6.22
Rot. Bonds6

About N-isoquinolin-3-yl-2-[(3-thiophen-3-yl-4-pyridinyl)methylamino]benzamide

N-isoquinolin-3-yl-2-[(3-thiophen-3-yl-4-pyridinyl)methylamino]benzamide (PubChem CID 12020681) has the molecular formula C26H20N4OS and a molecular weight of 436.54 g/mol. Its IUPAC name is N-isoquinolin-3-yl-2-[(3-thiophen-3-yl-4-pyridinyl)methylamino]benzamide.

Molecular Properties

Compound NameN-isoquinolin-3-yl-2-[(3-thiophen-3-yl-4-pyridinyl)methylamino]benzamide
PubChem CID12020681
Molecular FormulaC26H20N4OS
Molecular Weight436.54 g/mol
Exact Mass436.14
IUPAC NameN-isoquinolin-3-yl-2-[(3-thiophen-3-yl-4-pyridinyl)methylamino]benzamide
SMILESO=C(Nc1cc2ccccc2cn1)c1ccccc1NCc1ccncc1-c1ccsc1
InChIInChI=1S/C26H20N4OS/c31-26(30-25-13-18-5-1-2-6-19(18)14-29-25)22-7-3-4-8-24(22)28-15-20-9-11-27-16-23(20)21-10-12-32-17-21/h1-14,16-17,28H,15H2,(H,29,30,31)
InChIKeyAOBONTSDRGSRPD-UHFFFAOYSA-N
XLogP6.22
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.54
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2-amino-4-pyridinyl)methylamino]-N-isoquinolin-3-ylbenzamide
CID 58763653
N-isoquinolin-3-yl-3-(pyridin-4-ylmethylamino)pyridine-2-carboxamide
CID 67044182
(2Z,4E)-4-[[2-(isoquinolin-3-ylcarbamoyl)anilino]methyl]-2-(methylamino)hexa-2,4-dienoic acid
CID 142183963
2-chloro-N-isoquinolin-3-ylbenzamide
CID 5237288
N-isoquinolin-3-yl-2-(pyridin-4-ylmethylsulfanyl)benzamide
CID 10090622
N-isoquinolin-3-yl-5-(pyridin-4-ylmethylsulfanyl)thiophene-2-carboxamide
CID 23093875
3-(ethylamino)-N-thiophen-3-ylpyridine-4-carboxamide
CID 105070563
N-(4-chlorophenyl)-2-(pyridin-4-ylmethylamino)-5-thiophen-3-ylpyridine-3-carboxamide
CID 10180477
1-(2-chlorophenyl)-3-[(2-thiophen-3-ylphenyl)methyl]urea
CID 71809975
N-(furan-2-ylmethyl)-2-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methylamino]benzamide
CID 16577154
3-(methylamino)-N-thiophen-3-ylpyridine-4-carboxamide
CID 105070562
4-[[2-(4-chlorophenyl)phenyl]methylamino]pyridine-3-carboxamide
CID 133469856

Frequently Asked Questions

What is the IUPAC name of N-isoquinolin-3-yl-2-[(3-thiophen-3-yl-4-pyridinyl)methylamino]benzamide?
The IUPAC name of N-isoquinolin-3-yl-2-[(3-thiophen-3-yl-4-pyridinyl)methylamino]benzamide (CID 12020681) is N-isoquinolin-3-yl-2-[(3-thiophen-3-yl-4-pyridinyl)methylamino]benzamide.
What is the SMILES notation for N-isoquinolin-3-yl-2-[(3-thiophen-3-yl-4-pyridinyl)methylamino]benzamide?
The canonical SMILES for N-isoquinolin-3-yl-2-[(3-thiophen-3-yl-4-pyridinyl)methylamino]benzamide is O=C(Nc1cc2ccccc2cn1)c1ccccc1NCc1ccncc1-c1ccsc1.
What is the InChIKey of N-isoquinolin-3-yl-2-[(3-thiophen-3-yl-4-pyridinyl)methylamino]benzamide?
The InChIKey is AOBONTSDRGSRPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N4OS/c31-26(30-25-13-18-5-1-2-6-19(18)14-29-25)22-7-3-4-8-24(22)28-15-20-9-11-27-16-23(20)21-10-12-32-17-21/h1-14,16-17,28H,15H2,(H,29,30,31).
What are the key properties of N-isoquinolin-3-yl-2-[(3-thiophen-3-yl-4-pyridinyl)methylamino]benzamide?
N-isoquinolin-3-yl-2-[(3-thiophen-3-yl-4-pyridinyl)methylamino]benzamide has a molecular weight of 436.54 g/mol, XLogP of 6.22, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-isoquinolin-3-yl-2-[(3-thiophen-3-yl-4-pyridinyl)methylamino]benzamide is sourced from PubChem (CID 12020681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).