N-[6-(1,3-benzodioxol-5-ylmethylamino)pyridazin-3-yl]thiophene-2-carboxamide

C17H14N4O3S — CID 113041829

IUPACN-[6-(1,3-benzodioxol-5-ylmethylamino)pyridazin-3-yl]thiophene-2-carboxamide
SMILESO=C(Nc1ccc(NCc2ccc3c(c2)OCO3)nn1)c1cccs1
InChIInChI=1S/C17H14N4O3S/c22-17(14-2-1-7-25-14)19-16-6-5-15(20-21-16)18-9-11-3-4-12-13(8-11)24-10-23-12/h1-8H,9-10H2,(H,18,20)(H,19,21,22)
InChIKeyATEXAKPEWPHQSV-UHFFFAOYSA-N
MW354.39 g/mol
LogP3.13
Rot. Bonds5

About N-[6-(1,3-benzodioxol-5-ylmethylamino)pyridazin-3-yl]thiophene-2-carboxamide

N-[6-(1,3-benzodioxol-5-ylmethylamino)pyridazin-3-yl]thiophene-2-carboxamide (PubChem CID 113041829) has the molecular formula C17H14N4O3S and a molecular weight of 354.39 g/mol. Its IUPAC name is N-[6-(1,3-benzodioxol-5-ylmethylamino)pyridazin-3-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[6-(1,3-benzodioxol-5-ylmethylamino)pyridazin-3-yl]thiophene-2-carboxamide
PubChem CID113041829
Molecular FormulaC17H14N4O3S
Molecular Weight354.39 g/mol
Exact Mass354.08
IUPAC NameN-[6-(1,3-benzodioxol-5-ylmethylamino)pyridazin-3-yl]thiophene-2-carboxamide
SMILESO=C(Nc1ccc(NCc2ccc3c(c2)OCO3)nn1)c1cccs1
InChIInChI=1S/C17H14N4O3S/c22-17(14-2-1-7-25-14)19-16-6-5-15(20-21-16)18-9-11-3-4-12-13(8-11)24-10-23-12/h1-8H,9-10H2,(H,18,20)(H,19,21,22)
InChIKeyATEXAKPEWPHQSV-UHFFFAOYSA-N
XLogP3.13
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.39
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[6-(1,3-benzodioxol-5-ylmethylamino)pyridazin-3-yl]-2-methylpropanamide
CID 113041820
N-[6-(1,3-benzodioxol-5-ylmethylamino)pyridazin-3-yl]-2-(2-fluorophenyl)acetamide
CID 113041856
6-(1,3-benzodioxol-5-ylmethylamino)pyridazine-3-carboxamide
CID 79006050
6-(1,3-benzodioxol-5-ylmethylamino)pyridazine-3-carboxylic acid
CID 62907498
N-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 110348403
N-[4-[3-(1,3-benzodioxol-5-ylmethylamino)-3-oxopropyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide
CID 42208425
methyl 6-(1,3-benzodioxol-5-ylmethylamino)pyridazine-3-carboxylate
CID 60757560
N-[4-[1,3-benzodioxol-5-ylmethyl(methyl)carbamoyl]phenyl]thiophene-2-carboxamide
CID 27863807
6-(1,3-benzodioxol-5-ylmethylamino)-N-[(4-methylphenyl)methyl]pyridazine-3-carboxamide
CID 109118589
N-[4-(1,3-benzodioxol-5-ylamino)phenyl]thiophene-2-carboxamide
CID 112989143
N-(1,3-benzodioxol-5-ylmethyl)-6-[(3-methylphenyl)methylamino]pyridazine-3-carboxamide
CID 109118236
6-(1,3-benzodioxol-5-ylmethylamino)-N-cyclohexylpyridazine-3-carboxamide
CID 109113004

Frequently Asked Questions

What is the IUPAC name of N-[6-(1,3-benzodioxol-5-ylmethylamino)pyridazin-3-yl]thiophene-2-carboxamide?
The IUPAC name of N-[6-(1,3-benzodioxol-5-ylmethylamino)pyridazin-3-yl]thiophene-2-carboxamide (CID 113041829) is N-[6-(1,3-benzodioxol-5-ylmethylamino)pyridazin-3-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[6-(1,3-benzodioxol-5-ylmethylamino)pyridazin-3-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[6-(1,3-benzodioxol-5-ylmethylamino)pyridazin-3-yl]thiophene-2-carboxamide is O=C(Nc1ccc(NCc2ccc3c(c2)OCO3)nn1)c1cccs1.
What is the InChIKey of N-[6-(1,3-benzodioxol-5-ylmethylamino)pyridazin-3-yl]thiophene-2-carboxamide?
The InChIKey is ATEXAKPEWPHQSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O3S/c22-17(14-2-1-7-25-14)19-16-6-5-15(20-21-16)18-9-11-3-4-12-13(8-11)24-10-23-12/h1-8H,9-10H2,(H,18,20)(H,19,21,22).
What are the key properties of N-[6-(1,3-benzodioxol-5-ylmethylamino)pyridazin-3-yl]thiophene-2-carboxamide?
N-[6-(1,3-benzodioxol-5-ylmethylamino)pyridazin-3-yl]thiophene-2-carboxamide has a molecular weight of 354.39 g/mol, XLogP of 3.13, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(1,3-benzodioxol-5-ylmethylamino)pyridazin-3-yl]thiophene-2-carboxamide is sourced from PubChem (CID 113041829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).