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

C25H30N4O2S — CID 42737129

IUPAC3-methyl-N-[3-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-N-(2-phenylethyl)butanamide
SMILESCc1cccc(-c2nnc(NC(=O)CCN(CCc3ccccc3)C(=O)CC(C)C)s2)c1
InChIInChI=1S/C25H30N4O2S/c1-18(2)16-23(31)29(14-12-20-9-5-4-6-10-20)15-13-22(30)26-25-28-27-24(32-25)21-11-7-8-19(3)17-21/h4-11,17-18H,12-16H2,1-3H3,(H,26,28,30)
InChIKeyPBQDXTQBDQCBAX-UHFFFAOYSA-N
MW450.61 g/mol
LogP4.96
Rot. Bonds10

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

3-methyl-N-[3-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-N-(2-phenylethyl)butanamide (PubChem CID 42737129) has the molecular formula C25H30N4O2S and a molecular weight of 450.61 g/mol. Its IUPAC name is 3-methyl-N-[3-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-N-(2-phenylethyl)butanamide.

Molecular Properties

Compound Name3-methyl-N-[3-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-N-(2-phenylethyl)butanamide
PubChem CID42737129
Molecular FormulaC25H30N4O2S
Molecular Weight450.61 g/mol
Exact Mass450.21
IUPAC Name3-methyl-N-[3-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-N-(2-phenylethyl)butanamide
SMILESCc1cccc(-c2nnc(NC(=O)CCN(CCc3ccccc3)C(=O)CC(C)C)s2)c1
InChIInChI=1S/C25H30N4O2S/c1-18(2)16-23(31)29(14-12-20-9-5-4-6-10-20)15-13-22(30)26-25-28-27-24(32-25)21-11-7-8-19(3)17-21/h4-11,17-18H,12-16H2,1-3H3,(H,26,28,30)
InChIKeyPBQDXTQBDQCBAX-UHFFFAOYSA-N
XLogP4.96
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.61
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[butylcarbamoyl(2-phenylethyl)amino]-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 42737344
N-[3-[[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-2-methyl-N-(2-phenylethyl)propanamide
CID 42736919
3-[(3-methylphenyl)carbamoyl-propylamino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide
CID 42736629
N-[3-oxo-3-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]propyl]-N-propylbutanamide
CID 42736433
3-(2,4-dimethylphenyl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide
CID 24649218
3-(dimethylamino)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide
CID 19256762
3,4-dichloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[3-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]benzamide
CID 3950077
3,5-dimethoxy-N-[3-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-N-(2-phenylethyl)benzamide
CID 42737171
3-[benzyl(ethylcarbamoyl)amino]-N-[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 42736996
3-(benzenesulfonamido)-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 4250604
3,3-dimethyl-N-[(2R)-1-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]butanamide
CID 93100124
N-benzyl-N-[3-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]cyclopropanecarboxamide
CID 5224848

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[3-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-N-(2-phenylethyl)butanamide?
The IUPAC name of 3-methyl-N-[3-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-N-(2-phenylethyl)butanamide (CID 42737129) is 3-methyl-N-[3-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-N-(2-phenylethyl)butanamide.
What is the SMILES notation for 3-methyl-N-[3-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-N-(2-phenylethyl)butanamide?
The canonical SMILES for 3-methyl-N-[3-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-N-(2-phenylethyl)butanamide is Cc1cccc(-c2nnc(NC(=O)CCN(CCc3ccccc3)C(=O)CC(C)C)s2)c1.
What is the InChIKey of 3-methyl-N-[3-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-N-(2-phenylethyl)butanamide?
The InChIKey is PBQDXTQBDQCBAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O2S/c1-18(2)16-23(31)29(14-12-20-9-5-4-6-10-20)15-13-22(30)26-25-28-27-24(32-25)21-11-7-8-19(3)17-21/h4-11,17-18H,12-16H2,1-3H3,(H,26,28,30).
What are the key properties of 3-methyl-N-[3-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-N-(2-phenylethyl)butanamide?
3-methyl-N-[3-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-N-(2-phenylethyl)butanamide has a molecular weight of 450.61 g/mol, XLogP of 4.96, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[3-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-N-(2-phenylethyl)butanamide is sourced from PubChem (CID 42737129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).