(2S)-2-[1-(4-methylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-(3-phenylpropyl)propanamide

C23H25N3O2S — CID 92882013

IUPAC(2S)-2-[1-(4-methylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-(3-phenylpropyl)propanamide
SMILESCc1ccc(-n2nc(S[C@@H](C)C(=O)NCCCc3ccccc3)ccc2=O)cc1
InChIInChI=1S/C23H25N3O2S/c1-17-10-12-20(13-11-17)26-22(27)15-14-21(25-26)29-18(2)23(28)24-16-6-9-19-7-4-3-5-8-19/h3-5,7-8,10-15,18H,6,9,16H2,1-2H3,(H,24,28)/t18-/m0/s1
InChIKeyCATRMQDBJNKQIC-SFHVURJKSA-N
MW407.54 g/mol
LogP3.77
Rot. Bonds8

About (2S)-2-[1-(4-methylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-(3-phenylpropyl)propanamide

(2S)-2-[1-(4-methylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-(3-phenylpropyl)propanamide (PubChem CID 92882013) has the molecular formula C23H25N3O2S and a molecular weight of 407.54 g/mol. Its IUPAC name is (2S)-2-[1-(4-methylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-(3-phenylpropyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[1-(4-methylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-(3-phenylpropyl)propanamide
PubChem CID92882013
Molecular FormulaC23H25N3O2S
Molecular Weight407.54 g/mol
Exact Mass407.17
IUPAC Name(2S)-2-[1-(4-methylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-(3-phenylpropyl)propanamide
SMILESCc1ccc(-n2nc(S[C@@H](C)C(=O)NCCCc3ccccc3)ccc2=O)cc1
InChIInChI=1S/C23H25N3O2S/c1-17-10-12-20(13-11-17)26-22(27)15-14-21(25-26)29-18(2)23(28)24-16-6-9-19-7-4-3-5-8-19/h3-5,7-8,10-15,18H,6,9,16H2,1-2H3,(H,24,28)/t18-/m0/s1
InChIKeyCATRMQDBJNKQIC-SFHVURJKSA-N
XLogP3.77
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 53.77
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

(2R)-N-[(2-chlorophenyl)methyl]-2-[1-(4-methylphenyl)-6-oxopyridazin-3-yl]sulfanylpropanamide
CID 92881994
N-[(4-ethoxyphenyl)methyl]-2-[1-(4-methylphenyl)-6-oxopyridazin-3-yl]sulfanylpropanamide
CID 46383825
(2S)-2-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-[(4-methylphenyl)methyl]propanamide
CID 92881893
2-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]oxy-N-(3-phenylpropyl)propanamide
CID 46381619
(2R)-N-(2,4-dimethylphenyl)-2-[1-(4-methylphenyl)-6-oxopyridazin-3-yl]sulfanylpropanamide
CID 92882018
(2R)-2-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]-N-(3-phenylpropyl)propanamide
CID 92505432
(2R)-N-(3-acetylphenyl)-2-[1-(4-methylphenyl)-6-oxopyridazin-3-yl]sulfanylpropanamide
CID 92882030
2-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-(3-ethoxypropyl)propanamide
CID 46383754
(2R)-2-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-[2-(furan-2-yl)ethyl]propanamide
CID 92881972
(2S)-2-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-(pyridin-2-ylmethyl)propanamide
CID 92881869
2-[1-(4-methylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 46383812
(2R)-N-(3,4-dimethoxyphenyl)-2-[1-(4-methylphenyl)-6-oxopyridazin-3-yl]sulfanylpropanamide
CID 92881984

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[1-(4-methylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-(3-phenylpropyl)propanamide?
The IUPAC name of (2S)-2-[1-(4-methylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-(3-phenylpropyl)propanamide (CID 92882013) is (2S)-2-[1-(4-methylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-(3-phenylpropyl)propanamide.
What is the SMILES notation for (2S)-2-[1-(4-methylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-(3-phenylpropyl)propanamide?
The canonical SMILES for (2S)-2-[1-(4-methylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-(3-phenylpropyl)propanamide is Cc1ccc(-n2nc(S[C@@H](C)C(=O)NCCCc3ccccc3)ccc2=O)cc1.
What is the InChIKey of (2S)-2-[1-(4-methylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-(3-phenylpropyl)propanamide?
The InChIKey is CATRMQDBJNKQIC-SFHVURJKSA-N. The full InChI is InChI=1S/C23H25N3O2S/c1-17-10-12-20(13-11-17)26-22(27)15-14-21(25-26)29-18(2)23(28)24-16-6-9-19-7-4-3-5-8-19/h3-5,7-8,10-15,18H,6,9,16H2,1-2H3,(H,24,28)/t18-/m0/s1.
What are the key properties of (2S)-2-[1-(4-methylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-(3-phenylpropyl)propanamide?
(2S)-2-[1-(4-methylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-(3-phenylpropyl)propanamide has a molecular weight of 407.54 g/mol, XLogP of 3.77, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[1-(4-methylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-(3-phenylpropyl)propanamide is sourced from PubChem (CID 92882013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).