N-benzyl-3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]propanamide

C23H28N4OS — CID 3297445

IUPACN-benzyl-3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]propanamide
SMILESCc1ccc(Cc2nsc(N(CCC(=O)NCc3ccccc3)C(C)C)n2)cc1
InChIInChI=1S/C23H28N4OS/c1-17(2)27(14-13-22(28)24-16-20-7-5-4-6-8-20)23-25-21(26-29-23)15-19-11-9-18(3)10-12-19/h4-12,17H,13-16H2,1-3H3,(H,24,28)
InChIKeyDLGRVGAFYKQXFI-UHFFFAOYSA-N
MW408.57 g/mol
LogP4.36
Rot. Bonds9

About N-benzyl-3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]propanamide

N-benzyl-3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]propanamide (PubChem CID 3297445) has the molecular formula C23H28N4OS and a molecular weight of 408.57 g/mol. Its IUPAC name is N-benzyl-3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]propanamide.

Molecular Properties

Compound NameN-benzyl-3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]propanamide
PubChem CID3297445
Molecular FormulaC23H28N4OS
Molecular Weight408.57 g/mol
Exact Mass408.20
IUPAC NameN-benzyl-3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]propanamide
SMILESCc1ccc(Cc2nsc(N(CCC(=O)NCc3ccccc3)C(C)C)n2)cc1
InChIInChI=1S/C23H28N4OS/c1-17(2)27(14-13-22(28)24-16-20-7-5-4-6-8-20)23-25-21(26-29-23)15-19-11-9-18(3)10-12-19/h4-12,17H,13-16H2,1-3H3,(H,24,28)
InChIKeyDLGRVGAFYKQXFI-UHFFFAOYSA-N
XLogP4.36
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.57
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,2-diphenylethyl)-3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]propanamide
CID 3970158
N-benzyl-2-[methyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]acetamide
CID 3380941
3-[[(2S)-butan-2-yl]-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-(furan-2-ylmethyl)propanamide
CID 7236814
3-[[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]-N-(pyridin-2-ylmethyl)propanamide
CID 3360923
N-(4-fluorophenyl)-3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]propanamide
CID 3523698
2-[3-[[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]propanoylamino]ethyl-dimethylazanium
CID 7362368
3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]-N-pentylpropanamide
CID 3406712
3-[[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]-N-(2-pyridin-2-ylethyl)propanamide
CID 3627681
N-(1,3-benzodioxol-5-ylmethyl)-3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methylpropyl)amino]propanamide
CID 46124468
N-(3,3-diphenylpropyl)-3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]propanamide
CID 3993422
3-[2-methoxyethyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-(pyridin-2-ylmethyl)propanamide
CID 3300151
2-[benzyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-(3-methylbutyl)acetamide
CID 3544274

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]propanamide?
The IUPAC name of N-benzyl-3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]propanamide (CID 3297445) is N-benzyl-3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]propanamide.
What is the SMILES notation for N-benzyl-3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]propanamide?
The canonical SMILES for N-benzyl-3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]propanamide is Cc1ccc(Cc2nsc(N(CCC(=O)NCc3ccccc3)C(C)C)n2)cc1.
What is the InChIKey of N-benzyl-3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]propanamide?
The InChIKey is DLGRVGAFYKQXFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4OS/c1-17(2)27(14-13-22(28)24-16-20-7-5-4-6-8-20)23-25-21(26-29-23)15-19-11-9-18(3)10-12-19/h4-12,17H,13-16H2,1-3H3,(H,24,28).
What are the key properties of N-benzyl-3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]propanamide?
N-benzyl-3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]propanamide has a molecular weight of 408.57 g/mol, XLogP of 4.36, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]propanamide is sourced from PubChem (CID 3297445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).