(2S)-N-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]sulfanylpropanamide

C23H23N3O4S — CID 92873098

IUPAC(2S)-N-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]sulfanylpropanamide
SMILESCc1ccc(-n2nc(S[C@@H](C)C(=O)Nc3cccc4c3OCCO4)ccc2=O)cc1C
InChIInChI=1S/C23H23N3O4S/c1-14-7-8-17(13-15(14)2)26-21(27)10-9-20(25-26)31-16(3)23(28)24-18-5-4-6-19-22(18)30-12-11-29-19/h4-10,13,16H,11-12H2,1-3H3,(H,24,28)/t16-/m0/s1
InChIKeyNFNATTZDDVNWNT-INIZCTEOSA-N
MW437.52 g/mol
LogP3.74
Rot. Bonds5

About (2S)-N-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]sulfanylpropanamide

(2S)-N-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]sulfanylpropanamide (PubChem CID 92873098) has the molecular formula C23H23N3O4S and a molecular weight of 437.52 g/mol. Its IUPAC name is (2S)-N-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]sulfanylpropanamide.

Molecular Properties

Compound Name(2S)-N-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]sulfanylpropanamide
PubChem CID92873098
Molecular FormulaC23H23N3O4S
Molecular Weight437.52 g/mol
Exact Mass437.14
IUPAC Name(2S)-N-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]sulfanylpropanamide
SMILESCc1ccc(-n2nc(S[C@@H](C)C(=O)Nc3cccc4c3OCCO4)ccc2=O)cc1C
InChIInChI=1S/C23H23N3O4S/c1-14-7-8-17(13-15(14)2)26-21(27)10-9-20(25-26)31-16(3)23(28)24-18-5-4-6-19-22(18)30-12-11-29-19/h4-10,13,16H,11-12H2,1-3H3,(H,24,28)/t16-/m0/s1
InChIKeyNFNATTZDDVNWNT-INIZCTEOSA-N
XLogP3.74
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.52
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3-chloro-2-methylphenyl)-2-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]sulfanylpropanamide
CID 46383694
(2R)-2-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-(2-fluorophenyl)propanamide
CID 92881800
(2R)-N-(2,5-dimethoxyphenyl)-2-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]sulfanylpropanamide
CID 92881820
2-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-(2-methylphenyl)propanamide
CID 46383738
N-(4-chlorophenyl)-2-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]sulfanylpropanamide
CID 46383681
N-(4-chloro-2-methoxy-5-methylphenyl)-2-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]sulfanylpropanamide
CID 46383711
(2R)-N-(3-chloro-4-methylphenyl)-2-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]sulfanylpropanamide
CID 92881812
2-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-(2-methoxyphenyl)propanamide
CID 46383766
(2R)-N-(3,4-dimethoxyphenyl)-2-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]sulfanylpropanamide
CID 92881774
(2R)-N-(2,4-dimethylphenyl)-2-[1-(4-methylphenyl)-6-oxopyridazin-3-yl]sulfanylpropanamide
CID 92882018
(2R)-2-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-(3-methylphenyl)propanamide
CID 92881948
(2R)-2-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-(3,5-dimethylphenyl)propanamide
CID 92881914

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]sulfanylpropanamide?
The IUPAC name of (2S)-N-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]sulfanylpropanamide (CID 92873098) is (2S)-N-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]sulfanylpropanamide.
What is the SMILES notation for (2S)-N-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]sulfanylpropanamide?
The canonical SMILES for (2S)-N-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]sulfanylpropanamide is Cc1ccc(-n2nc(S[C@@H](C)C(=O)Nc3cccc4c3OCCO4)ccc2=O)cc1C.
What is the InChIKey of (2S)-N-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]sulfanylpropanamide?
The InChIKey is NFNATTZDDVNWNT-INIZCTEOSA-N. The full InChI is InChI=1S/C23H23N3O4S/c1-14-7-8-17(13-15(14)2)26-21(27)10-9-20(25-26)31-16(3)23(28)24-18-5-4-6-19-22(18)30-12-11-29-19/h4-10,13,16H,11-12H2,1-3H3,(H,24,28)/t16-/m0/s1.
What are the key properties of (2S)-N-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]sulfanylpropanamide?
(2S)-N-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]sulfanylpropanamide has a molecular weight of 437.52 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]sulfanylpropanamide is sourced from PubChem (CID 92873098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).