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

C22H24N4O4S — CID 42771811

IUPAC3-methoxy-N-[1-[[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxobutan-2-yl]benzamide
SMILESCOc1cccc(C(=O)NC(C(=O)Nc2nnc(-c3cccc(OC)c3)s2)C(C)C)c1
InChIInChI=1S/C22H24N4O4S/c1-13(2)18(23-19(27)14-7-5-9-16(11-14)29-3)20(28)24-22-26-25-21(31-22)15-8-6-10-17(12-15)30-4/h5-13,18H,1-4H3,(H,23,27)(H,24,26,28)
InChIKeyPEXLFYKYGKUUOP-UHFFFAOYSA-N
MW440.53 g/mol
LogP3.62
Rot. Bonds8

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

3-methoxy-N-[1-[[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxobutan-2-yl]benzamide (PubChem CID 42771811) has the molecular formula C22H24N4O4S and a molecular weight of 440.53 g/mol. Its IUPAC name is 3-methoxy-N-[1-[[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name3-methoxy-N-[1-[[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxobutan-2-yl]benzamide
PubChem CID42771811
Molecular FormulaC22H24N4O4S
Molecular Weight440.53 g/mol
Exact Mass440.15
IUPAC Name3-methoxy-N-[1-[[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxobutan-2-yl]benzamide
SMILESCOc1cccc(C(=O)NC(C(=O)Nc2nnc(-c3cccc(OC)c3)s2)C(C)C)c1
InChIInChI=1S/C22H24N4O4S/c1-13(2)18(23-19(27)14-7-5-9-16(11-14)29-3)20(28)24-22-26-25-21(31-22)15-8-6-10-17(12-15)30-4/h5-13,18H,1-4H3,(H,23,27)(H,24,26,28)
InChIKeyPEXLFYKYGKUUOP-UHFFFAOYSA-N
XLogP3.62
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.53
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-2-(2,2-dimethylpropanoylamino)-N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-methylbutanamide
CID 7218766
3-methoxy-N-[(2S)-1-[[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]benzamide
CID 7218269
(2R)-2-amino-N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 7414353
3-chloro-N-[3-methyl-1-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxobutan-2-yl]benzamide
CID 5046110
2-(2,2-dimethylpropanoylamino)-N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-methylpentanamide
CID 42757802
(2S)-N-[(2S)-1-[[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]-2-methylbutanamide
CID 7412372
4-chloro-N-[1-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 4077557
4-fluoro-N-[1-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 4245395
2,4-dimethoxy-N-[1-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 4133565
2-[(3,5-dimethoxyphenyl)carbamoylamino]-3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 4080711
(2R)-N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-[(2-phenylacetyl)amino]propanamide
CID 7288486
(2R)-3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-(2-methylpropanoylamino)butanamide
CID 7493546

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-[1-[[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxobutan-2-yl]benzamide?
The IUPAC name of 3-methoxy-N-[1-[[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxobutan-2-yl]benzamide (CID 42771811) is 3-methoxy-N-[1-[[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 3-methoxy-N-[1-[[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 3-methoxy-N-[1-[[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxobutan-2-yl]benzamide is COc1cccc(C(=O)NC(C(=O)Nc2nnc(-c3cccc(OC)c3)s2)C(C)C)c1.
What is the InChIKey of 3-methoxy-N-[1-[[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxobutan-2-yl]benzamide?
The InChIKey is PEXLFYKYGKUUOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O4S/c1-13(2)18(23-19(27)14-7-5-9-16(11-14)29-3)20(28)24-22-26-25-21(31-22)15-8-6-10-17(12-15)30-4/h5-13,18H,1-4H3,(H,23,27)(H,24,26,28).
What are the key properties of 3-methoxy-N-[1-[[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxobutan-2-yl]benzamide?
3-methoxy-N-[1-[[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxobutan-2-yl]benzamide has a molecular weight of 440.53 g/mol, XLogP of 3.62, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-[1-[[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 42771811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).