2-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-(4-phenylbutan-2-yl)acetamide

C24H27N3O2S — CID 46383664

IUPAC2-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-(4-phenylbutan-2-yl)acetamide
SMILESCc1ccc(-n2nc(SCC(=O)NC(C)CCc3ccccc3)ccc2=O)cc1C
InChIInChI=1S/C24H27N3O2S/c1-17-9-12-21(15-18(17)2)27-24(29)14-13-23(26-27)30-16-22(28)25-19(3)10-11-20-7-5-4-6-8-20/h4-9,12-15,19H,10-11,16H2,1-3H3,(H,25,28)
InChIKeyFIFIXCUAVZGCBQ-UHFFFAOYSA-N
MW421.57 g/mol
LogP4.08
Rot. Bonds8

About 2-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-(4-phenylbutan-2-yl)acetamide

2-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-(4-phenylbutan-2-yl)acetamide (PubChem CID 46383664) has the molecular formula C24H27N3O2S and a molecular weight of 421.57 g/mol. Its IUPAC name is 2-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-(4-phenylbutan-2-yl)acetamide.

Molecular Properties

Compound Name2-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-(4-phenylbutan-2-yl)acetamide
PubChem CID46383664
Molecular FormulaC24H27N3O2S
Molecular Weight421.57 g/mol
Exact Mass421.18
IUPAC Name2-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-(4-phenylbutan-2-yl)acetamide
SMILESCc1ccc(-n2nc(SCC(=O)NC(C)CCc3ccccc3)ccc2=O)cc1C
InChIInChI=1S/C24H27N3O2S/c1-17-9-12-21(15-18(17)2)27-24(29)14-13-23(26-27)30-16-22(28)25-19(3)10-11-20-7-5-4-6-8-20/h4-9,12-15,19H,10-11,16H2,1-3H3,(H,25,28)
InChIKeyFIFIXCUAVZGCBQ-UHFFFAOYSA-N
XLogP4.08
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.57
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-methylquinolin-2-yl)sulfanyl-N-[(2R)-4-phenylbutan-2-yl]acetamide
CID 2488351
2-(4-methylquinolin-2-yl)sulfanyl-N-(4-phenylbutan-2-yl)acetamide
CID 4683672
2-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]oxy-N-(3-phenylpropyl)propanamide
CID 46381619
(2R)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(2R)-4-phenylbutan-2-yl]propanamide
CID 7534634
2-[[4-(3,4-dichlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-phenylbutan-2-yl)acetamide
CID 3483851
3,4-dimethyl-N-[(2S)-4-phenylbutan-2-yl]benzamide
CID 903724
2-[[5-[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(2R)-4-phenylbutan-2-yl]acetamide
CID 25361105
2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenylbutan-2-yl)acetamide
CID 42902692
2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-N-[(2S)-4-phenylbutan-2-yl]acetamide
CID 2524493
(2S)-2-[1-(4-methylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-(3-phenylpropyl)propanamide
CID 92882013
2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenylbutan-2-yl)acetamide
CID 45351545
(2R)-2-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-(2-fluorophenyl)propanamide
CID 92881800

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-(4-phenylbutan-2-yl)acetamide?
The IUPAC name of 2-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-(4-phenylbutan-2-yl)acetamide (CID 46383664) is 2-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-(4-phenylbutan-2-yl)acetamide.
What is the SMILES notation for 2-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-(4-phenylbutan-2-yl)acetamide?
The canonical SMILES for 2-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-(4-phenylbutan-2-yl)acetamide is Cc1ccc(-n2nc(SCC(=O)NC(C)CCc3ccccc3)ccc2=O)cc1C.
What is the InChIKey of 2-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-(4-phenylbutan-2-yl)acetamide?
The InChIKey is FIFIXCUAVZGCBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O2S/c1-17-9-12-21(15-18(17)2)27-24(29)14-13-23(26-27)30-16-22(28)25-19(3)10-11-20-7-5-4-6-8-20/h4-9,12-15,19H,10-11,16H2,1-3H3,(H,25,28).
What are the key properties of 2-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-(4-phenylbutan-2-yl)acetamide?
2-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-(4-phenylbutan-2-yl)acetamide has a molecular weight of 421.57 g/mol, XLogP of 4.08, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-(4-phenylbutan-2-yl)acetamide is sourced from PubChem (CID 46383664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).