3,5-dimethoxy-N-[(2S)-3-methyl-1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]benzamide

C18H23N3O4S — CID 2126173

IUPAC3,5-dimethoxy-N-[(2S)-3-methyl-1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]benzamide
SMILESCOc1cc(OC)cc(C(=O)N[C@H](C(=O)Nc2nc(C)cs2)C(C)C)c1
InChIInChI=1S/C18H23N3O4S/c1-10(2)15(17(23)21-18-19-11(3)9-26-18)20-16(22)12-6-13(24-4)8-14(7-12)25-5/h6-10,15H,1-5H3,(H,20,22)(H,19,21,23)/t15-/m0/s1
InChIKeyPYDOLNFEJBBCSN-HNNXBMFYSA-N
MW377.47 g/mol
LogP2.86
Rot. Bonds7

About 3,5-dimethoxy-N-[(2S)-3-methyl-1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]benzamide

3,5-dimethoxy-N-[(2S)-3-methyl-1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]benzamide (PubChem CID 2126173) has the molecular formula C18H23N3O4S and a molecular weight of 377.47 g/mol. Its IUPAC name is 3,5-dimethoxy-N-[(2S)-3-methyl-1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name3,5-dimethoxy-N-[(2S)-3-methyl-1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]benzamide
PubChem CID2126173
Molecular FormulaC18H23N3O4S
Molecular Weight377.47 g/mol
Exact Mass377.14
IUPAC Name3,5-dimethoxy-N-[(2S)-3-methyl-1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]benzamide
SMILESCOc1cc(OC)cc(C(=O)N[C@H](C(=O)Nc2nc(C)cs2)C(C)C)c1
InChIInChI=1S/C18H23N3O4S/c1-10(2)15(17(23)21-18-19-11(3)9-26-18)20-16(22)12-6-13(24-4)8-14(7-12)25-5/h6-10,15H,1-5H3,(H,20,22)(H,19,21,23)/t15-/m0/s1
InChIKeyPYDOLNFEJBBCSN-HNNXBMFYSA-N
XLogP2.86
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3,5-dimethoxy-N-[(2S)-3-methyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]benzamide
CID 2479098
4-methyl-N-[3-methyl-1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]benzamide
CID 42909198
4-methyl-N-[(2S)-3-methyl-1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]benzamide
CID 2679236
3-methyl-N-[(2S)-3-methyl-1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]benzamide
CID 2082289
3,5-dimethoxy-N-[(2S)-3-methyl-1-[(4-methyl-1,3-benzothiazol-2-yl)amino]-1-oxobutan-2-yl]benzamide
CID 2093956
N-[(2S)-1-(4,5-dihydro-1,3-thiazol-2-ylamino)-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide
CID 2124977
N-[(2S)-1-(3,5-difluoroanilino)-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide
CID 34169078
dimethyl 5-[[(2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoyl]amino]benzene-1,3-dicarboxylate
CID 55930261
N-[1-(2,4-dimethylanilino)-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide
CID 43009203
2-fluoro-N-[(2R)-3-methyl-1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]benzamide
CID 2679243
3-methyl-N-(4-methyl-1,3-thiazol-2-yl)-2-[(2-phenylacetyl)amino]butanamide
CID 74654559
N-[1-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide
CID 55336811

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethoxy-N-[(2S)-3-methyl-1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]benzamide?
The IUPAC name of 3,5-dimethoxy-N-[(2S)-3-methyl-1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]benzamide (CID 2126173) is 3,5-dimethoxy-N-[(2S)-3-methyl-1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 3,5-dimethoxy-N-[(2S)-3-methyl-1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 3,5-dimethoxy-N-[(2S)-3-methyl-1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]benzamide is COc1cc(OC)cc(C(=O)N[C@H](C(=O)Nc2nc(C)cs2)C(C)C)c1.
What is the InChIKey of 3,5-dimethoxy-N-[(2S)-3-methyl-1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]benzamide?
The InChIKey is PYDOLNFEJBBCSN-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H23N3O4S/c1-10(2)15(17(23)21-18-19-11(3)9-26-18)20-16(22)12-6-13(24-4)8-14(7-12)25-5/h6-10,15H,1-5H3,(H,20,22)(H,19,21,23)/t15-/m0/s1.
What are the key properties of 3,5-dimethoxy-N-[(2S)-3-methyl-1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]benzamide?
3,5-dimethoxy-N-[(2S)-3-methyl-1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]benzamide has a molecular weight of 377.47 g/mol, XLogP of 2.86, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethoxy-N-[(2S)-3-methyl-1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 2126173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).