3-[benzyl-(3-benzyl-1,2,4-thiadiazol-5-yl)amino]-N-(1,2-diphenylethyl)propanamide

C33H32N4OS — CID 4985492

IUPAC3-[benzyl-(3-benzyl-1,2,4-thiadiazol-5-yl)amino]-N-(1,2-diphenylethyl)propanamide
SMILESO=C(CCN(Cc1ccccc1)c1nc(Cc2ccccc2)ns1)NC(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C33H32N4OS/c38-32(34-30(29-19-11-4-12-20-29)23-26-13-5-1-6-14-26)21-22-37(25-28-17-9-3-10-18-28)33-35-31(36-39-33)24-27-15-7-2-8-16-27/h1-20,30H,21-25H2,(H,34,38)
InChIKeyTYDZOQXTGWGUPT-UHFFFAOYSA-N
MW532.71 g/mol
LogP6.63
Rot. Bonds12

About 3-[benzyl-(3-benzyl-1,2,4-thiadiazol-5-yl)amino]-N-(1,2-diphenylethyl)propanamide

3-[benzyl-(3-benzyl-1,2,4-thiadiazol-5-yl)amino]-N-(1,2-diphenylethyl)propanamide (PubChem CID 4985492) has the molecular formula C33H32N4OS and a molecular weight of 532.71 g/mol. Its IUPAC name is 3-[benzyl-(3-benzyl-1,2,4-thiadiazol-5-yl)amino]-N-(1,2-diphenylethyl)propanamide.

Molecular Properties

Compound Name3-[benzyl-(3-benzyl-1,2,4-thiadiazol-5-yl)amino]-N-(1,2-diphenylethyl)propanamide
PubChem CID4985492
Molecular FormulaC33H32N4OS
Molecular Weight532.71 g/mol
Exact Mass532.23
IUPAC Name3-[benzyl-(3-benzyl-1,2,4-thiadiazol-5-yl)amino]-N-(1,2-diphenylethyl)propanamide
SMILESO=C(CCN(Cc1ccccc1)c1nc(Cc2ccccc2)ns1)NC(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C33H32N4OS/c38-32(34-30(29-19-11-4-12-20-29)23-26-13-5-1-6-14-26)21-22-37(25-28-17-9-3-10-18-28)33-35-31(36-39-33)24-27-15-7-2-8-16-27/h1-20,30H,21-25H2,(H,34,38)
InChIKeyTYDZOQXTGWGUPT-UHFFFAOYSA-N
XLogP6.63
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.71
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[benzyl-(3-benzyl-1,2,4-thiadiazol-5-yl)amino]-N-(3,3-diphenylpropyl)propanamide
CID 4002652
N-(1,2-diphenylethyl)-3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]propanamide
CID 3970158
3-[benzyl-(3-benzyl-1,2,4-thiadiazol-5-yl)amino]-N-cyclopropylpropanamide
CID 5022129
3-[(3-benzyl-1,2,4-thiadiazol-5-yl)-(furan-2-ylmethyl)amino]-N-propan-2-ylpropanamide
CID 3956050
3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methylpropyl)amino]-N-(1-phenylethyl)propanamide
CID 42778334
2-[benzyl-(3-benzyl-1,2,4-thiadiazol-5-yl)amino]-N-(4-phenylbutan-2-yl)acetamide
CID 3276873
2-[benzyl-(3-benzyl-1,2,4-thiadiazol-5-yl)amino]-N-[2-(dimethylamino)ethyl]acetamide
CID 4545934
2-[benzyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-(3,3-diphenylpropyl)acetamide
CID 3892734
3-[benzyl-(3-benzyl-1,2,4-thiadiazol-5-yl)amino]-1-(2,6-dimethylmorpholin-4-yl)propan-1-one
CID 4004629
2-[benzyl-(3-benzyl-1,2,4-thiadiazol-5-yl)amino]-N-pentylacetamide
CID 4546088
3-[(3-benzyl-1,2,4-thiadiazol-5-yl)-propan-2-ylamino]-N-[5-(diethylamino)pentan-2-yl]propanamide
CID 4619120
3-[benzyl-(3-benzyl-1,2,4-thiadiazol-5-yl)amino]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propan-1-one
CID 4045038

Frequently Asked Questions

What is the IUPAC name of 3-[benzyl-(3-benzyl-1,2,4-thiadiazol-5-yl)amino]-N-(1,2-diphenylethyl)propanamide?
The IUPAC name of 3-[benzyl-(3-benzyl-1,2,4-thiadiazol-5-yl)amino]-N-(1,2-diphenylethyl)propanamide (CID 4985492) is 3-[benzyl-(3-benzyl-1,2,4-thiadiazol-5-yl)amino]-N-(1,2-diphenylethyl)propanamide.
What is the SMILES notation for 3-[benzyl-(3-benzyl-1,2,4-thiadiazol-5-yl)amino]-N-(1,2-diphenylethyl)propanamide?
The canonical SMILES for 3-[benzyl-(3-benzyl-1,2,4-thiadiazol-5-yl)amino]-N-(1,2-diphenylethyl)propanamide is O=C(CCN(Cc1ccccc1)c1nc(Cc2ccccc2)ns1)NC(Cc1ccccc1)c1ccccc1.
What is the InChIKey of 3-[benzyl-(3-benzyl-1,2,4-thiadiazol-5-yl)amino]-N-(1,2-diphenylethyl)propanamide?
The InChIKey is TYDZOQXTGWGUPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N4OS/c38-32(34-30(29-19-11-4-12-20-29)23-26-13-5-1-6-14-26)21-22-37(25-28-17-9-3-10-18-28)33-35-31(36-39-33)24-27-15-7-2-8-16-27/h1-20,30H,21-25H2,(H,34,38).
What are the key properties of 3-[benzyl-(3-benzyl-1,2,4-thiadiazol-5-yl)amino]-N-(1,2-diphenylethyl)propanamide?
3-[benzyl-(3-benzyl-1,2,4-thiadiazol-5-yl)amino]-N-(1,2-diphenylethyl)propanamide has a molecular weight of 532.71 g/mol, XLogP of 6.63, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzyl-(3-benzyl-1,2,4-thiadiazol-5-yl)amino]-N-(1,2-diphenylethyl)propanamide is sourced from PubChem (CID 4985492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).