(2R)-N-(3-acetylphenyl)-2-[1-(4-methylphenyl)-6-oxopyridazin-3-yl]sulfanylpropanamide

C22H21N3O3S — CID 92882030

IUPAC(2R)-N-(3-acetylphenyl)-2-[1-(4-methylphenyl)-6-oxopyridazin-3-yl]sulfanylpropanamide
SMILESCC(=O)c1cccc(NC(=O)[C@@H](C)Sc2ccc(=O)n(-c3ccc(C)cc3)n2)c1
InChIInChI=1S/C22H21N3O3S/c1-14-7-9-19(10-8-14)25-21(27)12-11-20(24-25)29-16(3)22(28)23-18-6-4-5-17(13-18)15(2)26/h4-13,16H,1-3H3,(H,23,28)/t16-/m1/s1
InChIKeyJTCMVILHXLGLOD-MRXNPFEDSA-N
MW407.50 g/mol
LogP3.86
Rot. Bonds6

About (2R)-N-(3-acetylphenyl)-2-[1-(4-methylphenyl)-6-oxopyridazin-3-yl]sulfanylpropanamide

(2R)-N-(3-acetylphenyl)-2-[1-(4-methylphenyl)-6-oxopyridazin-3-yl]sulfanylpropanamide (PubChem CID 92882030) has the molecular formula C22H21N3O3S and a molecular weight of 407.50 g/mol. Its IUPAC name is (2R)-N-(3-acetylphenyl)-2-[1-(4-methylphenyl)-6-oxopyridazin-3-yl]sulfanylpropanamide.

Molecular Properties

Compound Name(2R)-N-(3-acetylphenyl)-2-[1-(4-methylphenyl)-6-oxopyridazin-3-yl]sulfanylpropanamide
PubChem CID92882030
Molecular FormulaC22H21N3O3S
Molecular Weight407.50 g/mol
Exact Mass407.13
IUPAC Name(2R)-N-(3-acetylphenyl)-2-[1-(4-methylphenyl)-6-oxopyridazin-3-yl]sulfanylpropanamide
SMILESCC(=O)c1cccc(NC(=O)[C@@H](C)Sc2ccc(=O)n(-c3ccc(C)cc3)n2)c1
InChIInChI=1S/C22H21N3O3S/c1-14-7-9-19(10-8-14)25-21(27)12-11-20(24-25)29-16(3)22(28)23-18-6-4-5-17(13-18)15(2)26/h4-13,16H,1-3H3,(H,23,28)/t16-/m1/s1
InChIKeyJTCMVILHXLGLOD-MRXNPFEDSA-N
XLogP3.86
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-N-(3,4-dimethoxyphenyl)-2-[1-(4-methylphenyl)-6-oxopyridazin-3-yl]sulfanylpropanamide
CID 92881984
(2S)-N-(3,4-dimethoxyphenyl)-2-[1-(4-methylphenyl)-6-oxopyridazin-3-yl]sulfanylpropanamide
CID 92881985
(2R)-2-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-(3-methylphenyl)propanamide
CID 92881948
(2R)-N-(2,4-dimethylphenyl)-2-[1-(4-methylphenyl)-6-oxopyridazin-3-yl]sulfanylpropanamide
CID 92882018
2-[1-(4-methylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 46383812
(2R)-N-(3-acetylphenyl)-2-(2,4-dimethylphenyl)sulfanylpropanamide
CID 2616316
(2S)-N-(3-acetylphenyl)-2-(2,4-dimethylphenyl)sulfanylpropanamide
CID 2616315
(2R)-N-(3-chloro-4-methylphenyl)-2-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]sulfanylpropanamide
CID 92881812
(2R)-2-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-(3,5-dimethylphenyl)propanamide
CID 92881914
N-(3-acetylphenyl)-2-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 46609912
N-(4-chlorophenyl)-2-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]sulfanylpropanamide
CID 46383681
(2R)-N-(3,4-dimethoxyphenyl)-2-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]sulfanylpropanamide
CID 92881774

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(3-acetylphenyl)-2-[1-(4-methylphenyl)-6-oxopyridazin-3-yl]sulfanylpropanamide?
The IUPAC name of (2R)-N-(3-acetylphenyl)-2-[1-(4-methylphenyl)-6-oxopyridazin-3-yl]sulfanylpropanamide (CID 92882030) is (2R)-N-(3-acetylphenyl)-2-[1-(4-methylphenyl)-6-oxopyridazin-3-yl]sulfanylpropanamide.
What is the SMILES notation for (2R)-N-(3-acetylphenyl)-2-[1-(4-methylphenyl)-6-oxopyridazin-3-yl]sulfanylpropanamide?
The canonical SMILES for (2R)-N-(3-acetylphenyl)-2-[1-(4-methylphenyl)-6-oxopyridazin-3-yl]sulfanylpropanamide is CC(=O)c1cccc(NC(=O)[C@@H](C)Sc2ccc(=O)n(-c3ccc(C)cc3)n2)c1.
What is the InChIKey of (2R)-N-(3-acetylphenyl)-2-[1-(4-methylphenyl)-6-oxopyridazin-3-yl]sulfanylpropanamide?
The InChIKey is JTCMVILHXLGLOD-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H21N3O3S/c1-14-7-9-19(10-8-14)25-21(27)12-11-20(24-25)29-16(3)22(28)23-18-6-4-5-17(13-18)15(2)26/h4-13,16H,1-3H3,(H,23,28)/t16-/m1/s1.
What are the key properties of (2R)-N-(3-acetylphenyl)-2-[1-(4-methylphenyl)-6-oxopyridazin-3-yl]sulfanylpropanamide?
(2R)-N-(3-acetylphenyl)-2-[1-(4-methylphenyl)-6-oxopyridazin-3-yl]sulfanylpropanamide has a molecular weight of 407.50 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(3-acetylphenyl)-2-[1-(4-methylphenyl)-6-oxopyridazin-3-yl]sulfanylpropanamide is sourced from PubChem (CID 92882030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).