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

C21H20ClN3O2S — CID 92881994

IUPAC(2R)-N-[(2-chlorophenyl)methyl]-2-[1-(4-methylphenyl)-6-oxopyridazin-3-yl]sulfanylpropanamide
SMILESCc1ccc(-n2nc(S[C@H](C)C(=O)NCc3ccccc3Cl)ccc2=O)cc1
InChIInChI=1S/C21H20ClN3O2S/c1-14-7-9-17(10-8-14)25-20(26)12-11-19(24-25)28-15(2)21(27)23-13-16-5-3-4-6-18(16)22/h3-12,15H,13H2,1-2H3,(H,23,27)/t15-/m1/s1
InChIKeyILKPCFGGHMQXNP-OAHLLOKOSA-N
MW413.93 g/mol
LogP3.99
Rot. Bonds6

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

(2R)-N-[(2-chlorophenyl)methyl]-2-[1-(4-methylphenyl)-6-oxopyridazin-3-yl]sulfanylpropanamide (PubChem CID 92881994) has the molecular formula C21H20ClN3O2S and a molecular weight of 413.93 g/mol. Its IUPAC name is (2R)-N-[(2-chlorophenyl)methyl]-2-[1-(4-methylphenyl)-6-oxopyridazin-3-yl]sulfanylpropanamide.

Molecular Properties

Compound Name(2R)-N-[(2-chlorophenyl)methyl]-2-[1-(4-methylphenyl)-6-oxopyridazin-3-yl]sulfanylpropanamide
PubChem CID92881994
Molecular FormulaC21H20ClN3O2S
Molecular Weight413.93 g/mol
Exact Mass413.10
IUPAC Name(2R)-N-[(2-chlorophenyl)methyl]-2-[1-(4-methylphenyl)-6-oxopyridazin-3-yl]sulfanylpropanamide
SMILESCc1ccc(-n2nc(S[C@H](C)C(=O)NCc3ccccc3Cl)ccc2=O)cc1
InChIInChI=1S/C21H20ClN3O2S/c1-14-7-9-17(10-8-14)25-20(26)12-11-19(24-25)28-15(2)21(27)23-13-16-5-3-4-6-18(16)22/h3-12,15H,13H2,1-2H3,(H,23,27)/t15-/m1/s1
InChIKeyILKPCFGGHMQXNP-OAHLLOKOSA-N
XLogP3.99
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.93
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-[(4-methylphenyl)methyl]propanamide
CID 92881893
(2S)-2-[1-(4-methylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-(3-phenylpropyl)propanamide
CID 92882013
(2R)-2-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-[(2-methoxyphenyl)methyl]propanamide
CID 92881922
(2R)-2-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-[(2-ethoxyphenyl)methyl]propanamide
CID 92881958
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-(pyridin-2-ylmethyl)propanamide
CID 92881869
(2R)-2-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-[2-(furan-2-yl)ethyl]propanamide
CID 92881972
(2R)-2-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-(2-methoxyethyl)propanamide
CID 92881918
(2S)-N-[(2-chlorophenyl)methyl]-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8554176
(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-(2-methylphenyl)propanamide
CID 46383738
(2R)-N-[(2-chlorophenyl)methyl]-2-(4-chlorophenyl)sulfanylpropanamide
CID 26294215

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2-chlorophenyl)methyl]-2-[1-(4-methylphenyl)-6-oxopyridazin-3-yl]sulfanylpropanamide?
The IUPAC name of (2R)-N-[(2-chlorophenyl)methyl]-2-[1-(4-methylphenyl)-6-oxopyridazin-3-yl]sulfanylpropanamide (CID 92881994) is (2R)-N-[(2-chlorophenyl)methyl]-2-[1-(4-methylphenyl)-6-oxopyridazin-3-yl]sulfanylpropanamide.
What is the SMILES notation for (2R)-N-[(2-chlorophenyl)methyl]-2-[1-(4-methylphenyl)-6-oxopyridazin-3-yl]sulfanylpropanamide?
The canonical SMILES for (2R)-N-[(2-chlorophenyl)methyl]-2-[1-(4-methylphenyl)-6-oxopyridazin-3-yl]sulfanylpropanamide is Cc1ccc(-n2nc(S[C@H](C)C(=O)NCc3ccccc3Cl)ccc2=O)cc1.
What is the InChIKey of (2R)-N-[(2-chlorophenyl)methyl]-2-[1-(4-methylphenyl)-6-oxopyridazin-3-yl]sulfanylpropanamide?
The InChIKey is ILKPCFGGHMQXNP-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H20ClN3O2S/c1-14-7-9-17(10-8-14)25-20(26)12-11-19(24-25)28-15(2)21(27)23-13-16-5-3-4-6-18(16)22/h3-12,15H,13H2,1-2H3,(H,23,27)/t15-/m1/s1.
What are the key properties of (2R)-N-[(2-chlorophenyl)methyl]-2-[1-(4-methylphenyl)-6-oxopyridazin-3-yl]sulfanylpropanamide?
(2R)-N-[(2-chlorophenyl)methyl]-2-[1-(4-methylphenyl)-6-oxopyridazin-3-yl]sulfanylpropanamide has a molecular weight of 413.93 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2-chlorophenyl)methyl]-2-[1-(4-methylphenyl)-6-oxopyridazin-3-yl]sulfanylpropanamide is sourced from PubChem (CID 92881994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).