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

C21H23N3O3S — CID 25360251

IUPAC(2S)-N-(3,4-dimethoxyphenyl)-2-[4-(2-methyl-1,3-thiazol-4-yl)anilino]propanamide
SMILESCOc1ccc(NC(=O)[C@H](C)Nc2ccc(-c3csc(C)n3)cc2)cc1OC
InChIInChI=1S/C21H23N3O3S/c1-13(21(25)24-17-9-10-19(26-3)20(11-17)27-4)22-16-7-5-15(6-8-16)18-12-28-14(2)23-18/h5-13,22H,1-4H3,(H,24,25)/t13-/m0/s1
InChIKeyWYRPNVJIXYFYHT-ZDUSSCGKSA-N
MW397.50 g/mol
LogP4.57
Rot. Bonds7

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

(2S)-N-(3,4-dimethoxyphenyl)-2-[4-(2-methyl-1,3-thiazol-4-yl)anilino]propanamide (PubChem CID 25360251) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is (2S)-N-(3,4-dimethoxyphenyl)-2-[4-(2-methyl-1,3-thiazol-4-yl)anilino]propanamide.

Molecular Properties

Compound Name(2S)-N-(3,4-dimethoxyphenyl)-2-[4-(2-methyl-1,3-thiazol-4-yl)anilino]propanamide
PubChem CID25360251
Molecular FormulaC21H23N3O3S
Molecular Weight397.50 g/mol
Exact Mass397.15
IUPAC Name(2S)-N-(3,4-dimethoxyphenyl)-2-[4-(2-methyl-1,3-thiazol-4-yl)anilino]propanamide
SMILESCOc1ccc(NC(=O)[C@H](C)Nc2ccc(-c3csc(C)n3)cc2)cc1OC
InChIInChI=1S/C21H23N3O3S/c1-13(21(25)24-17-9-10-19(26-3)20(11-17)27-4)22-16-7-5-15(6-8-16)18-12-28-14(2)23-18/h5-13,22H,1-4H3,(H,24,25)/t13-/m0/s1
InChIKeyWYRPNVJIXYFYHT-ZDUSSCGKSA-N
XLogP4.57
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-N-(3,4-dimethoxyphenyl)-2-[4-(2-methyl-1,3-thiazol-4-yl)anilino]propanamide
CID 25360250
(2R)-N-(4-acetamidophenyl)-2-[4-(2-methyl-1,3-thiazol-4-yl)anilino]propanamide
CID 25407937
methyl 2-[4-(2-methyl-1,3-thiazol-4-yl)anilino]propanoate
CID 66171884
N-(3-chlorophenyl)-2-[4-(2-methyl-1,3-thiazol-4-yl)anilino]propanamide
CID 24561871
N-(1,3-benzodioxol-5-yl)-2-[4-(2-methyl-1,3-thiazol-4-yl)anilino]propanamide
CID 51248672
N-(3-methyl-1,2-oxazol-5-yl)-2-[4-(2-methyl-1,3-thiazol-4-yl)anilino]propanamide
CID 47018344
2-(methylamino)-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]propanamide
CID 55096711
(2S)-N-(3,4-dimethoxyphenyl)-2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]propanamide
CID 8943365
(2S)-2-[4-(2-methyl-1,3-thiazol-4-yl)anilino]-N-(2-propan-2-ylphenyl)propanamide
CID 25409868
(2S)-N-(2,6-difluorophenyl)-2-[4-(2-methyl-1,3-thiazol-4-yl)anilino]propanamide
CID 25376034
(2R)-N-(2,4-difluorophenyl)-2-[4-(2-methyl-1,3-thiazol-4-yl)anilino]propanamide
CID 25360630
N-(3,4-dimethoxyphenyl)-2-(3,5-dimethylanilino)propanamide
CID 51242692

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3,4-dimethoxyphenyl)-2-[4-(2-methyl-1,3-thiazol-4-yl)anilino]propanamide?
The IUPAC name of (2S)-N-(3,4-dimethoxyphenyl)-2-[4-(2-methyl-1,3-thiazol-4-yl)anilino]propanamide (CID 25360251) is (2S)-N-(3,4-dimethoxyphenyl)-2-[4-(2-methyl-1,3-thiazol-4-yl)anilino]propanamide.
What is the SMILES notation for (2S)-N-(3,4-dimethoxyphenyl)-2-[4-(2-methyl-1,3-thiazol-4-yl)anilino]propanamide?
The canonical SMILES for (2S)-N-(3,4-dimethoxyphenyl)-2-[4-(2-methyl-1,3-thiazol-4-yl)anilino]propanamide is COc1ccc(NC(=O)[C@H](C)Nc2ccc(-c3csc(C)n3)cc2)cc1OC.
What is the InChIKey of (2S)-N-(3,4-dimethoxyphenyl)-2-[4-(2-methyl-1,3-thiazol-4-yl)anilino]propanamide?
The InChIKey is WYRPNVJIXYFYHT-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H23N3O3S/c1-13(21(25)24-17-9-10-19(26-3)20(11-17)27-4)22-16-7-5-15(6-8-16)18-12-28-14(2)23-18/h5-13,22H,1-4H3,(H,24,25)/t13-/m0/s1.
What are the key properties of (2S)-N-(3,4-dimethoxyphenyl)-2-[4-(2-methyl-1,3-thiazol-4-yl)anilino]propanamide?
(2S)-N-(3,4-dimethoxyphenyl)-2-[4-(2-methyl-1,3-thiazol-4-yl)anilino]propanamide has a molecular weight of 397.50 g/mol, XLogP of 4.57, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3,4-dimethoxyphenyl)-2-[4-(2-methyl-1,3-thiazol-4-yl)anilino]propanamide is sourced from PubChem (CID 25360251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).