N-pentyl-5-[[6-(4-phenylphenyl)pyridazin-3-yl]sulfanylmethyl]furan-2-carboxamide

C27H27N3O2S — CID 42763760

IUPACN-pentyl-5-[[6-(4-phenylphenyl)pyridazin-3-yl]sulfanylmethyl]furan-2-carboxamide
SMILESCCCCCNC(=O)c1ccc(CSc2ccc(-c3ccc(-c4ccccc4)cc3)nn2)o1
InChIInChI=1S/C27H27N3O2S/c1-2-3-7-18-28-27(31)25-16-14-23(32-25)19-33-26-17-15-24(29-30-26)22-12-10-21(11-13-22)20-8-5-4-6-9-20/h4-6,8-17H,2-3,7,18-19H2,1H3,(H,28,31)
InChIKeyCAGULDCSGDBRPC-UHFFFAOYSA-N
MW457.60 g/mol
LogP6.62
Rot. Bonds10

About N-pentyl-5-[[6-(4-phenylphenyl)pyridazin-3-yl]sulfanylmethyl]furan-2-carboxamide

N-pentyl-5-[[6-(4-phenylphenyl)pyridazin-3-yl]sulfanylmethyl]furan-2-carboxamide (PubChem CID 42763760) has the molecular formula C27H27N3O2S and a molecular weight of 457.60 g/mol. Its IUPAC name is N-pentyl-5-[[6-(4-phenylphenyl)pyridazin-3-yl]sulfanylmethyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-pentyl-5-[[6-(4-phenylphenyl)pyridazin-3-yl]sulfanylmethyl]furan-2-carboxamide
PubChem CID42763760
Molecular FormulaC27H27N3O2S
Molecular Weight457.60 g/mol
Exact Mass457.18
IUPAC NameN-pentyl-5-[[6-(4-phenylphenyl)pyridazin-3-yl]sulfanylmethyl]furan-2-carboxamide
SMILESCCCCCNC(=O)c1ccc(CSc2ccc(-c3ccc(-c4ccccc4)cc3)nn2)o1
InChIInChI=1S/C27H27N3O2S/c1-2-3-7-18-28-27(31)25-16-14-23(32-25)19-33-26-17-15-24(29-30-26)22-12-10-21(11-13-22)20-8-5-4-6-9-20/h4-6,8-17H,2-3,7,18-19H2,1H3,(H,28,31)
InChIKeyCAGULDCSGDBRPC-UHFFFAOYSA-N
XLogP6.62
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.60
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S)-5-(diethylamino)pentan-2-yl]-5-[(6-phenylpyridazin-3-yl)sulfanylmethyl]furan-2-carboxamide
CID 93101781
morpholin-4-yl-[5-[[6-(4-phenylphenyl)pyridazin-3-yl]sulfanylmethyl]furan-2-yl]methanone
CID 6402590
N-(4-fluorophenyl)-5-[[6-(4-methylphenyl)pyridazin-3-yl]sulfanylmethyl]furan-2-carboxamide
CID 6402607
N-butyl-5-[(4-chlorophenyl)methylsulfanylmethyl]furan-2-carboxamide
CID 3358106
5-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-N-pentylfuran-2-carboxamide
CID 4692095
5-(aminomethyl)-N-octylfuran-2-carboxamide
CID 115567865
N-(3-methylbutyl)-3-[(6-phenylpyridazin-3-yl)sulfanylmethyl]benzamide
CID 6413649
N-pentyl-4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzamide
CID 24605190
N-(2-methylpropyl)-2-[6-(4-phenylphenyl)pyridazin-3-yl]sulfanylacetamide
CID 42763706
benzyl-[(4-methoxyphenyl)methyl]-[[5-(pentylcarbamoyl)furan-2-yl]methyl]azanium
CID 7218719
N-(3-methylbutan-2-yl)-5-(phenylsulfanylmethyl)furan-2-carboxamide
CID 43056886
[5-[[6-(4-fluorophenyl)pyridazin-3-yl]sulfanylmethyl]furan-2-yl]-morpholin-4-ylmethanone
CID 6402585

Frequently Asked Questions

What is the IUPAC name of N-pentyl-5-[[6-(4-phenylphenyl)pyridazin-3-yl]sulfanylmethyl]furan-2-carboxamide?
The IUPAC name of N-pentyl-5-[[6-(4-phenylphenyl)pyridazin-3-yl]sulfanylmethyl]furan-2-carboxamide (CID 42763760) is N-pentyl-5-[[6-(4-phenylphenyl)pyridazin-3-yl]sulfanylmethyl]furan-2-carboxamide.
What is the SMILES notation for N-pentyl-5-[[6-(4-phenylphenyl)pyridazin-3-yl]sulfanylmethyl]furan-2-carboxamide?
The canonical SMILES for N-pentyl-5-[[6-(4-phenylphenyl)pyridazin-3-yl]sulfanylmethyl]furan-2-carboxamide is CCCCCNC(=O)c1ccc(CSc2ccc(-c3ccc(-c4ccccc4)cc3)nn2)o1.
What is the InChIKey of N-pentyl-5-[[6-(4-phenylphenyl)pyridazin-3-yl]sulfanylmethyl]furan-2-carboxamide?
The InChIKey is CAGULDCSGDBRPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O2S/c1-2-3-7-18-28-27(31)25-16-14-23(32-25)19-33-26-17-15-24(29-30-26)22-12-10-21(11-13-22)20-8-5-4-6-9-20/h4-6,8-17H,2-3,7,18-19H2,1H3,(H,28,31).
What are the key properties of N-pentyl-5-[[6-(4-phenylphenyl)pyridazin-3-yl]sulfanylmethyl]furan-2-carboxamide?
N-pentyl-5-[[6-(4-phenylphenyl)pyridazin-3-yl]sulfanylmethyl]furan-2-carboxamide has a molecular weight of 457.60 g/mol, XLogP of 6.62, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-pentyl-5-[[6-(4-phenylphenyl)pyridazin-3-yl]sulfanylmethyl]furan-2-carboxamide is sourced from PubChem (CID 42763760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).