3-methyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-[(2-phenylacetyl)amino]butanamide

C22H24N4O2S — CID 46121753

IUPAC3-methyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-[(2-phenylacetyl)amino]butanamide
SMILESCc1ccc(-c2nnc(NC(=O)C(NC(=O)Cc3ccccc3)C(C)C)s2)cc1
InChIInChI=1S/C22H24N4O2S/c1-14(2)19(23-18(27)13-16-7-5-4-6-8-16)20(28)24-22-26-25-21(29-22)17-11-9-15(3)10-12-17/h4-12,14,19H,13H2,1-3H3,(H,23,27)(H,24,26,28)
InChIKeyBKOQUDZBDDWEPC-UHFFFAOYSA-N
MW408.53 g/mol
LogP3.84
Rot. Bonds7

About 3-methyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-[(2-phenylacetyl)amino]butanamide

3-methyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-[(2-phenylacetyl)amino]butanamide (PubChem CID 46121753) has the molecular formula C22H24N4O2S and a molecular weight of 408.53 g/mol. Its IUPAC name is 3-methyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-[(2-phenylacetyl)amino]butanamide.

Molecular Properties

Compound Name3-methyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-[(2-phenylacetyl)amino]butanamide
PubChem CID46121753
Molecular FormulaC22H24N4O2S
Molecular Weight408.53 g/mol
Exact Mass408.16
IUPAC Name3-methyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-[(2-phenylacetyl)amino]butanamide
SMILESCc1ccc(-c2nnc(NC(=O)C(NC(=O)Cc3ccccc3)C(C)C)s2)cc1
InChIInChI=1S/C22H24N4O2S/c1-14(2)19(23-18(27)13-16-7-5-4-6-8-16)20(28)24-22-26-25-21(29-22)17-11-9-15(3)10-12-17/h4-12,14,19H,13H2,1-3H3,(H,23,27)(H,24,26,28)
InChIKeyBKOQUDZBDDWEPC-UHFFFAOYSA-N
XLogP3.84
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.53
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-3-methyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-(3-phenylpropanoylamino)butanamide
CID 7295056
3-methyl-2-[(2-phenylacetyl)amino]-N-(5-propyl-1,3,4-thiadiazol-2-yl)butanamide
CID 55360781
(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-(4-methylphenyl)-2-[(2-phenylacetyl)amino]butanamide
CID 71534500
N-[3-methyl-1-oxo-1-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]butan-2-yl]nonanamide
CID 4122363
2-[(3-ethylphenyl)carbamoylamino]-3-methyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 3441616
N-[(2R)-3-methyl-1-[[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxobutan-2-yl]thiophene-2-carboxamide
CID 7399918
3-methyl-2-[(4-methylphenyl)sulfonylamino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)butanamide
CID 42770101
3-methyl-N-(4-methyl-1,3-thiazol-2-yl)-2-[(2-phenylacetyl)amino]butanamide
CID 74654559
(2R)-3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-(2-methylpropanoylamino)butanamide
CID 7493546
2-[(2-methoxyacetyl)amino]-3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 3681606
2-[[2-(4-fluorophenyl)acetyl]amino]-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 42770054

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-[(2-phenylacetyl)amino]butanamide?
The IUPAC name of 3-methyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-[(2-phenylacetyl)amino]butanamide (CID 46121753) is 3-methyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-[(2-phenylacetyl)amino]butanamide.
What is the SMILES notation for 3-methyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-[(2-phenylacetyl)amino]butanamide?
The canonical SMILES for 3-methyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-[(2-phenylacetyl)amino]butanamide is Cc1ccc(-c2nnc(NC(=O)C(NC(=O)Cc3ccccc3)C(C)C)s2)cc1.
What is the InChIKey of 3-methyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-[(2-phenylacetyl)amino]butanamide?
The InChIKey is BKOQUDZBDDWEPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O2S/c1-14(2)19(23-18(27)13-16-7-5-4-6-8-16)20(28)24-22-26-25-21(29-22)17-11-9-15(3)10-12-17/h4-12,14,19H,13H2,1-3H3,(H,23,27)(H,24,26,28).
What are the key properties of 3-methyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-[(2-phenylacetyl)amino]butanamide?
3-methyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-[(2-phenylacetyl)amino]butanamide has a molecular weight of 408.53 g/mol, XLogP of 3.84, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-[(2-phenylacetyl)amino]butanamide is sourced from PubChem (CID 46121753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).