N-[[3-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]pyridazine-4-carboxamide

C13H12N4OS — CID 104671884

IUPACN-[[3-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]pyridazine-4-carboxamide
SMILESNCC#Cc1ccsc1CNC(=O)c1ccnnc1
InChIInChI=1S/C13H12N4OS/c14-5-1-2-10-4-7-19-12(10)9-15-13(18)11-3-6-16-17-8-11/h3-4,6-8H,5,9,14H2,(H,15,18)
InChIKeyQQHPOFFINPSGRC-UHFFFAOYSA-N
MW272.33 g/mol
LogP0.78
Rot. Bonds3

About N-[[3-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]pyridazine-4-carboxamide

N-[[3-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]pyridazine-4-carboxamide (PubChem CID 104671884) has the molecular formula C13H12N4OS and a molecular weight of 272.33 g/mol. Its IUPAC name is N-[[3-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]pyridazine-4-carboxamide.

Molecular Properties

Compound NameN-[[3-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]pyridazine-4-carboxamide
PubChem CID104671884
Molecular FormulaC13H12N4OS
Molecular Weight272.33 g/mol
Exact Mass272.07
IUPAC NameN-[[3-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]pyridazine-4-carboxamide
SMILESNCC#Cc1ccsc1CNC(=O)c1ccnnc1
InChIInChI=1S/C13H12N4OS/c14-5-1-2-10-4-7-19-12(10)9-15-13(18)11-3-6-16-17-8-11/h3-4,6-8H,5,9,14H2,(H,15,18)
InChIKeyQQHPOFFINPSGRC-UHFFFAOYSA-N
XLogP0.78
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-3,4-dihydroxybenzamide
CID 107728882
N-[[3-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-3-methoxypyridine-4-carboxamide
CID 105064279
N-[[3-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-2,5-dichlorothiophene-3-carboxamide
CID 107964048
N-[[3-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-2-propylpentanamide
CID 82988192
N-[2-(3-aminoprop-1-ynyl)-4-methylphenyl]pyridazine-4-carboxamide
CID 104671857
4-(3-aminoprop-1-ynyl)-N-[(3-bromothiophen-2-yl)methyl]-3-chlorobenzamide
CID 81293972
N-[[2-(aminomethyl)phenyl]methyl]pyridazine-4-carboxamide
CID 104671375
N-[[3-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-1,1-dioxothiane-2-carboxamide
CID 104521002
N-[4-(3-aminoprop-1-ynyl)-2-pyridinyl]pyridazine-4-carboxamide
CID 102821396
N-[[3-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-2-(2,2,2-trifluoroethoxy)acetamide
CID 103209984
N-[[3-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-1,2-oxazole-5-carboxamide
CID 115825848
3-(3-aminoprop-1-ynyl)-N-[(3-methyl-2-pyridinyl)methyl]thiophene-2-carboxamide
CID 63800239

Frequently Asked Questions

What is the IUPAC name of N-[[3-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]pyridazine-4-carboxamide?
The IUPAC name of N-[[3-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]pyridazine-4-carboxamide (CID 104671884) is N-[[3-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]pyridazine-4-carboxamide.
What is the SMILES notation for N-[[3-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]pyridazine-4-carboxamide?
The canonical SMILES for N-[[3-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]pyridazine-4-carboxamide is NCC#Cc1ccsc1CNC(=O)c1ccnnc1.
What is the InChIKey of N-[[3-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]pyridazine-4-carboxamide?
The InChIKey is QQHPOFFINPSGRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4OS/c14-5-1-2-10-4-7-19-12(10)9-15-13(18)11-3-6-16-17-8-11/h3-4,6-8H,5,9,14H2,(H,15,18).
What are the key properties of N-[[3-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]pyridazine-4-carboxamide?
N-[[3-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]pyridazine-4-carboxamide has a molecular weight of 272.33 g/mol, XLogP of 0.78, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]pyridazine-4-carboxamide is sourced from PubChem (CID 104671884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).