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'}

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

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Related Compounds

N-(5-chloro-2-pyridinyl)-4H-thieno[3,2-c][1]benzopyran-2-carboxamide
CID 16195347
N-[[5-(6-amino-3-pyridinyl)-2-methoxyphenyl]methyl]-3-chloro-4-fluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
CID 59683560
N-[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]-5-phenylthiophene-2-carboxamide
CID 166545453
N-[[5-(2-amino-4-pyridinyl)-2-methoxyphenyl]methyl]-3-chloro-4-fluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
CID 24815578
N-[[5-(2-amino-4-pyridinyl)-2-ethoxyphenyl]methyl]-3-chloro-4-fluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
CID 24985498
N-[[5-(2-amino-4-pyridinyl)-2-ethoxyphenyl]methyl]-3-chloro-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
CID 24985670
6-amino-N-[[5-(4-chlorophenoxy)thiophen-2-yl]methyl]pyridine-3-carboxamide
CID 23130609
6-amino-N-[[5-(3-chlorophenoxy)thiophen-2-yl]methyl]pyridine-3-carboxamide
CID 23130739
N-[[5-(6-amino-3-pyridinyl)-2-methoxyphenyl]methyl]-3-chloro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
CID 24951559
3-chloro-N-[[2-methoxy-5-[6-(methylamino)-3-pyridinyl]phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
CID 24953692
(3S)-1-[(1-aminoisoquinolin-6-yl)methyl]-4-[2-(5-chlorothiophen-2-yl)oxyacetyl]-3-(methoxymethyl)piperazin-2-one
CID 54466603
12-amino-N-(2-chlorophenyl)-N-methyl-9-oxa-3-thia-13-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaene-4-carboxamide
CID 57900085

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).