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

C25H25ClN4O2S — CID 165154219

IUPACN-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[(3-phenoxypropylamino)methyl]thiophene-2-carboxamide
SMILESNc1nccc2cc(CNC(=O)c3cc(Cl)c(CNCCCOc4ccccc4)s3)ccc12
InChIInChI=1S/C25H25ClN4O2S/c26-21-14-22(33-23(21)16-28-10-4-12-32-19-5-2-1-3-6-19)25(31)30-15-17-7-8-20-18(13-17)9-11-29-24(20)27/h1-3,5-9,11,13-14,28H,4,10,12,15-16H2,(H2,27,29)(H,30,31)
InChIKeyBNBDZMHARJSPDI-UHFFFAOYSA-N
MW481.02 g/mol
LogP5.02
Rot. Bonds10

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

N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[(3-phenoxypropylamino)methyl]thiophene-2-carboxamide (PubChem CID 165154219) has the molecular formula C25H25ClN4O2S and a molecular weight of 481.02 g/mol. Its IUPAC name is N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[(3-phenoxypropylamino)methyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[(3-phenoxypropylamino)methyl]thiophene-2-carboxamide
PubChem CID165154219
Molecular FormulaC25H25ClN4O2S
Molecular Weight481.02 g/mol
Exact Mass480.14
IUPAC NameN-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[(3-phenoxypropylamino)methyl]thiophene-2-carboxamide
SMILESNc1nccc2cc(CNC(=O)c3cc(Cl)c(CNCCCOc4ccccc4)s3)ccc12
InChIInChI=1S/C25H25ClN4O2S/c26-21-14-22(33-23(21)16-28-10-4-12-32-19-5-2-1-3-6-19)25(31)30-15-17-7-8-20-18(13-17)9-11-29-24(20)27/h1-3,5-9,11,13-14,28H,4,10,12,15-16H2,(H2,27,29)(H,30,31)
InChIKeyBNBDZMHARJSPDI-UHFFFAOYSA-N
XLogP5.02
TPSA89.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.02
LogP ≤ 55.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[(3-phenoxypropylamino)methyl]thiophene-2-carboxamide?
The IUPAC name of N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[(3-phenoxypropylamino)methyl]thiophene-2-carboxamide (CID 165154219) is N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[(3-phenoxypropylamino)methyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[(3-phenoxypropylamino)methyl]thiophene-2-carboxamide?
The canonical SMILES for N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[(3-phenoxypropylamino)methyl]thiophene-2-carboxamide is Nc1nccc2cc(CNC(=O)c3cc(Cl)c(CNCCCOc4ccccc4)s3)ccc12.
What is the InChIKey of N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[(3-phenoxypropylamino)methyl]thiophene-2-carboxamide?
The InChIKey is BNBDZMHARJSPDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN4O2S/c26-21-14-22(33-23(21)16-28-10-4-12-32-19-5-2-1-3-6-19)25(31)30-15-17-7-8-20-18(13-17)9-11-29-24(20)27/h1-3,5-9,11,13-14,28H,4,10,12,15-16H2,(H2,27,29)(H,30,31).
What are the key properties of N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[(3-phenoxypropylamino)methyl]thiophene-2-carboxamide?
N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[(3-phenoxypropylamino)methyl]thiophene-2-carboxamide has a molecular weight of 481.02 g/mol, XLogP of 5.02, 10 rotatable bonds, 3 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-phenoxypropylamino)methyl]thiophene-2-carboxamide is sourced from PubChem (CID 165154219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).