3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methylpropyl)amino]-N-(1-phenylethyl)propanamide

C25H32N4OS — CID 42778334

IUPAC3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methylpropyl)amino]-N-(1-phenylethyl)propanamide
SMILESCc1ccc(Cc2nsc(N(CCC(=O)NC(C)c3ccccc3)CC(C)C)n2)cc1
InChIInChI=1S/C25H32N4OS/c1-18(2)17-29(15-14-24(30)26-20(4)22-8-6-5-7-9-22)25-27-23(28-31-25)16-21-12-10-19(3)11-13-21/h5-13,18,20H,14-17H2,1-4H3,(H,26,30)
InChIKeyIWUVFWOIKFNIDI-UHFFFAOYSA-N
MW436.63 g/mol
LogP5.17
Rot. Bonds10

About 3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methylpropyl)amino]-N-(1-phenylethyl)propanamide

3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methylpropyl)amino]-N-(1-phenylethyl)propanamide (PubChem CID 42778334) has the molecular formula C25H32N4OS and a molecular weight of 436.63 g/mol. Its IUPAC name is 3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methylpropyl)amino]-N-(1-phenylethyl)propanamide.

Molecular Properties

Compound Name3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methylpropyl)amino]-N-(1-phenylethyl)propanamide
PubChem CID42778334
Molecular FormulaC25H32N4OS
Molecular Weight436.63 g/mol
Exact Mass436.23
IUPAC Name3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methylpropyl)amino]-N-(1-phenylethyl)propanamide
SMILESCc1ccc(Cc2nsc(N(CCC(=O)NC(C)c3ccccc3)CC(C)C)n2)cc1
InChIInChI=1S/C25H32N4OS/c1-18(2)17-29(15-14-24(30)26-20(4)22-8-6-5-7-9-22)25-27-23(28-31-25)16-21-12-10-19(3)11-13-21/h5-13,18,20H,14-17H2,1-4H3,(H,26,30)
InChIKeyIWUVFWOIKFNIDI-UHFFFAOYSA-N
XLogP5.17
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.63
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3,4-dimethylphenyl)-3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methylpropyl)amino]propanamide
CID 42778337
N-(3-methoxypropyl)-3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methylpropyl)amino]propanamide
CID 5029391
N-(1,2-diphenylethyl)-3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]propanamide
CID 3970158
N-(1,3-benzodioxol-5-ylmethyl)-3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methylpropyl)amino]propanamide
CID 46124468
1-(2,6-dimethylmorpholin-4-yl)-3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methylpropyl)amino]propan-1-one
CID 42778333
N-benzyl-3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]propanamide
CID 3297445
3-[(3-benzyl-1,2,4-thiadiazol-5-yl)-(2-methoxyethyl)amino]-N-propan-2-ylpropanamide
CID 3447254
3-[benzyl-(3-benzyl-1,2,4-thiadiazol-5-yl)amino]-N-(1,2-diphenylethyl)propanamide
CID 4985492
2-[benzyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-(3-methylbutyl)acetamide
CID 3544274
3-[(3-benzyl-1,2,4-thiadiazol-5-yl)-(furan-2-ylmethyl)amino]-N-propan-2-ylpropanamide
CID 3956050
2-[methyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-(2-methylpropyl)acetamide
CID 5240761
3-[butan-2-yl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-butylpropanamide
CID 3639636

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methylpropyl)amino]-N-(1-phenylethyl)propanamide?
The IUPAC name of 3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methylpropyl)amino]-N-(1-phenylethyl)propanamide (CID 42778334) is 3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methylpropyl)amino]-N-(1-phenylethyl)propanamide.
What is the SMILES notation for 3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methylpropyl)amino]-N-(1-phenylethyl)propanamide?
The canonical SMILES for 3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methylpropyl)amino]-N-(1-phenylethyl)propanamide is Cc1ccc(Cc2nsc(N(CCC(=O)NC(C)c3ccccc3)CC(C)C)n2)cc1.
What is the InChIKey of 3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methylpropyl)amino]-N-(1-phenylethyl)propanamide?
The InChIKey is IWUVFWOIKFNIDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4OS/c1-18(2)17-29(15-14-24(30)26-20(4)22-8-6-5-7-9-22)25-27-23(28-31-25)16-21-12-10-19(3)11-13-21/h5-13,18,20H,14-17H2,1-4H3,(H,26,30).
What are the key properties of 3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methylpropyl)amino]-N-(1-phenylethyl)propanamide?
3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methylpropyl)amino]-N-(1-phenylethyl)propanamide has a molecular weight of 436.63 g/mol, XLogP of 5.17, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methylpropyl)amino]-N-(1-phenylethyl)propanamide is sourced from PubChem (CID 42778334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).