(2S)-N-(3,4-dimethoxyphenyl)-2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]propanamide

C21H22N2O3S2 — CID 8943365

IUPAC(2S)-N-(3,4-dimethoxyphenyl)-2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]propanamide
SMILESCOc1ccc(NC(=O)[C@H](C)Sc2nc(-c3ccc(C)cc3)cs2)cc1OC
InChIInChI=1S/C21H22N2O3S2/c1-13-5-7-15(8-6-13)17-12-27-21(23-17)28-14(2)20(24)22-16-9-10-18(25-3)19(11-16)26-4/h5-12,14H,1-4H3,(H,22,24)/t14-/m0/s1
InChIKeyAIYPEADGOAGFLZ-AWEZNQCLSA-N
MW414.55 g/mol
LogP5.26
Rot. Bonds7

About (2S)-N-(3,4-dimethoxyphenyl)-2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]propanamide

(2S)-N-(3,4-dimethoxyphenyl)-2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]propanamide (PubChem CID 8943365) has the molecular formula C21H22N2O3S2 and a molecular weight of 414.55 g/mol. Its IUPAC name is (2S)-N-(3,4-dimethoxyphenyl)-2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]propanamide.

Molecular Properties

Compound Name(2S)-N-(3,4-dimethoxyphenyl)-2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]propanamide
PubChem CID8943365
Molecular FormulaC21H22N2O3S2
Molecular Weight414.55 g/mol
Exact Mass414.11
IUPAC Name(2S)-N-(3,4-dimethoxyphenyl)-2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]propanamide
SMILESCOc1ccc(NC(=O)[C@H](C)Sc2nc(-c3ccc(C)cc3)cs2)cc1OC
InChIInChI=1S/C21H22N2O3S2/c1-13-5-7-15(8-6-13)17-12-27-21(23-17)28-14(2)20(24)22-16-9-10-18(25-3)19(11-16)26-4/h5-12,14H,1-4H3,(H,22,24)/t14-/m0/s1
InChIKeyAIYPEADGOAGFLZ-AWEZNQCLSA-N
XLogP5.26
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.55
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-N-(3,4-dimethoxyphenyl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]propanamide
CID 8936643
(2R)-2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide
CID 8943402
(2S)-N-(3,4-dimethoxyphenyl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8554250
(2S)-N-(3-chloro-4-methoxyphenyl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]propanamide
CID 8936694
(2S)-N-(3,4-dimethoxyphenyl)-2-[4-(2-methyl-1,3-thiazol-4-yl)anilino]propanamide
CID 25360251
(2R)-N-(3,4-dimethoxyphenyl)-2-[4-(2-methyl-1,3-thiazol-4-yl)anilino]propanamide
CID 25360250
(2S)-N-(5-chloro-2-methoxyphenyl)-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]propanamide
CID 2563340
(2S)-2-(3,4-dimethoxyphenyl)sulfanyl-N-(4-methylphenyl)propanamide
CID 94020254
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanyl]propanamide
CID 112778325
N-(4-methoxyphenyl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]propanamide
CID 46622345
(2R)-N-[4-(dimethylamino)phenyl]-2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanyl]propanamide
CID 8015493
(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)-N-(3,4-dimethoxyphenyl)-2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]propanamide?
The IUPAC name of (2S)-N-(3,4-dimethoxyphenyl)-2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]propanamide (CID 8943365) is (2S)-N-(3,4-dimethoxyphenyl)-2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]propanamide.
What is the SMILES notation for (2S)-N-(3,4-dimethoxyphenyl)-2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]propanamide?
The canonical SMILES for (2S)-N-(3,4-dimethoxyphenyl)-2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]propanamide is COc1ccc(NC(=O)[C@H](C)Sc2nc(-c3ccc(C)cc3)cs2)cc1OC.
What is the InChIKey of (2S)-N-(3,4-dimethoxyphenyl)-2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]propanamide?
The InChIKey is AIYPEADGOAGFLZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H22N2O3S2/c1-13-5-7-15(8-6-13)17-12-27-21(23-17)28-14(2)20(24)22-16-9-10-18(25-3)19(11-16)26-4/h5-12,14H,1-4H3,(H,22,24)/t14-/m0/s1.
What are the key properties of (2S)-N-(3,4-dimethoxyphenyl)-2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]propanamide?
(2S)-N-(3,4-dimethoxyphenyl)-2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]propanamide has a molecular weight of 414.55 g/mol, XLogP of 5.26, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3,4-dimethoxyphenyl)-2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]propanamide is sourced from PubChem (CID 8943365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).