N-[1-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3,3-dimethylbutanamide

C20H28N4O3S — CID 3460408

IUPACN-[1-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3,3-dimethylbutanamide
SMILESCOc1ccc(-c2nnc(NC(=O)C(NC(=O)CC(C)(C)C)C(C)C)s2)cc1
InChIInChI=1S/C20H28N4O3S/c1-12(2)16(21-15(25)11-20(3,4)5)17(26)22-19-24-23-18(28-19)13-7-9-14(27-6)10-8-13/h7-10,12,16H,11H2,1-6H3,(H,21,25)(H,22,24,26)
InChIKeyOHZVWRBZCIDOMG-UHFFFAOYSA-N
MW404.54 g/mol
LogP3.73
Rot. Bonds7

About N-[1-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3,3-dimethylbutanamide

N-[1-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3,3-dimethylbutanamide (PubChem CID 3460408) has the molecular formula C20H28N4O3S and a molecular weight of 404.54 g/mol. Its IUPAC name is N-[1-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[1-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3,3-dimethylbutanamide
PubChem CID3460408
Molecular FormulaC20H28N4O3S
Molecular Weight404.54 g/mol
Exact Mass404.19
IUPAC NameN-[1-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3,3-dimethylbutanamide
SMILESCOc1ccc(-c2nnc(NC(=O)C(NC(=O)CC(C)(C)C)C(C)C)s2)cc1
InChIInChI=1S/C20H28N4O3S/c1-12(2)16(21-15(25)11-20(3,4)5)17(26)22-19-24-23-18(28-19)13-7-9-14(27-6)10-8-13/h7-10,12,16H,11H2,1-6H3,(H,21,25)(H,22,24,26)
InChIKeyOHZVWRBZCIDOMG-UHFFFAOYSA-N
XLogP3.73
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.54
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(2,2-diphenylacetyl)amino]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-methylbutanamide
CID 3594336
2-[(3,5-dimethoxyphenyl)carbamoylamino]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-methylbutanamide
CID 4114309
N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-methyl-2-(3-methylbutanoylamino)pentanamide
CID 4297338
4-chloro-N-[1-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 4077557
N-[(2S)-1-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxobutan-2-yl]cyclobutanecarboxamide
CID 7283839
4-fluoro-N-[1-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 4245395
3,3-dimethyl-N-[(2S)-1-[[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]butanamide
CID 7495254
(2R,3S)-2-(3-chloropropanoylamino)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-methylpentanamide
CID 7399289
(3R)-N-[(2R)-1-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]-3,5,5-trimethylhexanamide
CID 7356329
2,4-dimethoxy-N-[1-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 4133565
(3R)-3,5,5-trimethyl-N-[(2S)-3-methyl-1-[[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxobutan-2-yl]hexanamide
CID 7347910
3-methyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-[(2-phenylacetyl)amino]butanamide
CID 46121753

Frequently Asked Questions

What is the IUPAC name of N-[1-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3,3-dimethylbutanamide?
The IUPAC name of N-[1-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3,3-dimethylbutanamide (CID 3460408) is N-[1-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3,3-dimethylbutanamide.
What is the SMILES notation for N-[1-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3,3-dimethylbutanamide?
The canonical SMILES for N-[1-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3,3-dimethylbutanamide is COc1ccc(-c2nnc(NC(=O)C(NC(=O)CC(C)(C)C)C(C)C)s2)cc1.
What is the InChIKey of N-[1-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3,3-dimethylbutanamide?
The InChIKey is OHZVWRBZCIDOMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O3S/c1-12(2)16(21-15(25)11-20(3,4)5)17(26)22-19-24-23-18(28-19)13-7-9-14(27-6)10-8-13/h7-10,12,16H,11H2,1-6H3,(H,21,25)(H,22,24,26).
What are the key properties of N-[1-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3,3-dimethylbutanamide?
N-[1-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3,3-dimethylbutanamide has a molecular weight of 404.54 g/mol, XLogP of 3.73, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3,3-dimethylbutanamide is sourced from PubChem (CID 3460408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).