N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-(3-pyridin-2-ylpropoxymethyl)thiophene-2-carboxamide

C24H23ClN4O2S — CID 165154183

IUPACN-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-(3-pyridin-2-ylpropoxymethyl)thiophene-2-carboxamide
SMILESNc1nccc2cc(CNC(=O)c3cc(Cl)c(COCCCc4ccccn4)s3)ccc12
InChIInChI=1S/C24H23ClN4O2S/c25-20-13-21(32-22(20)15-31-11-3-5-18-4-1-2-9-27-18)24(30)29-14-16-6-7-19-17(12-16)8-10-28-23(19)26/h1-2,4,6-10,12-13H,3,5,11,14-15H2,(H2,26,28)(H,29,30)
InChIKeyNKMTVRPKYPHSNZ-UHFFFAOYSA-N
MW466.99 g/mol
LogP5.01
Rot. Bonds9

About N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-(3-pyridin-2-ylpropoxymethyl)thiophene-2-carboxamide

N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-(3-pyridin-2-ylpropoxymethyl)thiophene-2-carboxamide (PubChem CID 165154183) has the molecular formula C24H23ClN4O2S and a molecular weight of 466.99 g/mol. Its IUPAC name is N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-(3-pyridin-2-ylpropoxymethyl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-(3-pyridin-2-ylpropoxymethyl)thiophene-2-carboxamide
PubChem CID165154183
Molecular FormulaC24H23ClN4O2S
Molecular Weight466.99 g/mol
Exact Mass466.12
IUPAC NameN-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-(3-pyridin-2-ylpropoxymethyl)thiophene-2-carboxamide
SMILESNc1nccc2cc(CNC(=O)c3cc(Cl)c(COCCCc4ccccn4)s3)ccc12
InChIInChI=1S/C24H23ClN4O2S/c25-20-13-21(32-22(20)15-31-11-3-5-18-4-1-2-9-27-18)24(30)29-14-16-6-7-19-17(12-16)8-10-28-23(19)26/h1-2,4,6-10,12-13H,3,5,11,14-15H2,(H2,26,28)(H,29,30)
InChIKeyNKMTVRPKYPHSNZ-UHFFFAOYSA-N
XLogP5.01
TPSA90.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.99
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[(4-oxopentylamino)methyl]thiophene-2-carboxamide;methane
CID 167553538
N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[3-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]propyl]thiophene-2-carboxamide;methane
CID 167601751
N-[(1-aminoisoquinolin-6-yl)methyl]-5-chlorothiophene-2-carboxamide
CID 165154235
N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[[(3-cyclopentyl-2-oxopropyl)amino]methyl]thiophene-2-carboxamide;methane
CID 167693702
N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-(3,4-dihydro-1H-2,7-naphthyridin-2-ylmethyl)thiophene-2-carboxamide;methane
CID 167652660
N-[(1-aminoisoquinolin-6-yl)methyl]-6-benzyl-5-chloropyridine-3-carboxamide
CID 167585958
3-[[[5-[3-(1-aminoisoquinolin-6-yl)propanoyl]-3-chlorothiophen-2-yl]methylamino]methyl]benzonitrile;methane
CID 167672468
3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(4-methylsulfonylphenoxy)methyl]thiophen-2-yl]propan-1-one;methane
CID 167611799
1-[3-[[[5-[3-(1-aminoisoquinolin-6-yl)propanoyl]-3-chlorothiophen-2-yl]methylamino]methyl]phenyl]pyrrolidin-2-one
CID 167571449
N-[(1-aminoisoquinolin-6-yl)methyl]-5-chloro-4-methyl-3-[2-(1-methylpiperidin-4-yl)ethyl]thiophene-2-carboxamide;methane
CID 167594433
[6-[[4-[(1-aminoisoquinolin-6-yl)methylcarbamoyl]-2-pyridinyl]methyl]quinolin-2-yl]methylcarbamic acid
CID 121470559
3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(4-methylpiperazin-1-yl)methyl]thiophen-2-yl]propan-1-one
CID 167607479

Frequently Asked Questions

What is the IUPAC name of N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-(3-pyridin-2-ylpropoxymethyl)thiophene-2-carboxamide?
The IUPAC name of N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-(3-pyridin-2-ylpropoxymethyl)thiophene-2-carboxamide (CID 165154183) is N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-(3-pyridin-2-ylpropoxymethyl)thiophene-2-carboxamide.
What is the SMILES notation for N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-(3-pyridin-2-ylpropoxymethyl)thiophene-2-carboxamide?
The canonical SMILES for N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-(3-pyridin-2-ylpropoxymethyl)thiophene-2-carboxamide is Nc1nccc2cc(CNC(=O)c3cc(Cl)c(COCCCc4ccccn4)s3)ccc12.
What is the InChIKey of N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-(3-pyridin-2-ylpropoxymethyl)thiophene-2-carboxamide?
The InChIKey is NKMTVRPKYPHSNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN4O2S/c25-20-13-21(32-22(20)15-31-11-3-5-18-4-1-2-9-27-18)24(30)29-14-16-6-7-19-17(12-16)8-10-28-23(19)26/h1-2,4,6-10,12-13H,3,5,11,14-15H2,(H2,26,28)(H,29,30).
What are the key properties of N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-(3-pyridin-2-ylpropoxymethyl)thiophene-2-carboxamide?
N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-(3-pyridin-2-ylpropoxymethyl)thiophene-2-carboxamide has a molecular weight of 466.99 g/mol, XLogP of 5.01, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-(3-pyridin-2-ylpropoxymethyl)thiophene-2-carboxamide is sourced from PubChem (CID 165154183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).