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

C30H34N4OS — CID 3970158

IUPACN-(1,2-diphenylethyl)-3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]propanamide
SMILESCc1ccc(Cc2nsc(N(CCC(=O)NC(Cc3ccccc3)c3ccccc3)C(C)C)n2)cc1
InChIInChI=1S/C30H34N4OS/c1-22(2)34(30-32-28(33-36-30)21-25-16-14-23(3)15-17-25)19-18-29(35)31-27(26-12-8-5-9-13-26)20-24-10-6-4-7-11-24/h4-17,22,27H,18-21H2,1-3H3,(H,31,35)
InChIKeyGFMRHYDQZXZBMV-UHFFFAOYSA-N
MW498.70 g/mol
LogP6.14
Rot. Bonds11

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

N-(1,2-diphenylethyl)-3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]propanamide (PubChem CID 3970158) has the molecular formula C30H34N4OS and a molecular weight of 498.70 g/mol. Its IUPAC name is N-(1,2-diphenylethyl)-3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]propanamide.

Molecular Properties

Compound NameN-(1,2-diphenylethyl)-3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]propanamide
PubChem CID3970158
Molecular FormulaC30H34N4OS
Molecular Weight498.70 g/mol
Exact Mass498.25
IUPAC NameN-(1,2-diphenylethyl)-3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]propanamide
SMILESCc1ccc(Cc2nsc(N(CCC(=O)NC(Cc3ccccc3)c3ccccc3)C(C)C)n2)cc1
InChIInChI=1S/C30H34N4OS/c1-22(2)34(30-32-28(33-36-30)21-25-16-14-23(3)15-17-25)19-18-29(35)31-27(26-12-8-5-9-13-26)20-24-10-6-4-7-11-24/h4-17,22,27H,18-21H2,1-3H3,(H,31,35)
InChIKeyGFMRHYDQZXZBMV-UHFFFAOYSA-N
XLogP6.14
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.70
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzyl-3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]propanamide
CID 3297445
3-[benzyl-(3-benzyl-1,2,4-thiadiazol-5-yl)amino]-N-(1,2-diphenylethyl)propanamide
CID 4985492
3-[(3-benzyl-1,2,4-thiadiazol-5-yl)-propan-2-ylamino]-N-[5-(diethylamino)pentan-2-yl]propanamide
CID 4619120
3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methylpropyl)amino]-N-(1-phenylethyl)propanamide
CID 42778334
N-(4-fluorophenyl)-3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]propanamide
CID 3523698
3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]-N-(4-methylphenyl)propanamide
CID 5034554
3-[[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]-N-(3,3-diphenylpropyl)propanamide
CID 5240943
3-[butan-2-yl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-butylpropanamide
CID 3639636
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
3-[[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]-N-pentylpropanamide
CID 3910416
2-[3-[[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]propanoylamino]ethyl-dimethylazanium
CID 7362368

Frequently Asked Questions

What is the IUPAC name of N-(1,2-diphenylethyl)-3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]propanamide?
The IUPAC name of N-(1,2-diphenylethyl)-3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]propanamide (CID 3970158) is N-(1,2-diphenylethyl)-3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]propanamide.
What is the SMILES notation for N-(1,2-diphenylethyl)-3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]propanamide?
The canonical SMILES for N-(1,2-diphenylethyl)-3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]propanamide is Cc1ccc(Cc2nsc(N(CCC(=O)NC(Cc3ccccc3)c3ccccc3)C(C)C)n2)cc1.
What is the InChIKey of N-(1,2-diphenylethyl)-3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]propanamide?
The InChIKey is GFMRHYDQZXZBMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4OS/c1-22(2)34(30-32-28(33-36-30)21-25-16-14-23(3)15-17-25)19-18-29(35)31-27(26-12-8-5-9-13-26)20-24-10-6-4-7-11-24/h4-17,22,27H,18-21H2,1-3H3,(H,31,35).
What are the key properties of N-(1,2-diphenylethyl)-3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]propanamide?
N-(1,2-diphenylethyl)-3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]propanamide has a molecular weight of 498.70 g/mol, XLogP of 6.14, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,2-diphenylethyl)-3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]propanamide is sourced from PubChem (CID 3970158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).