3-[butan-2-yl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-butylpropanamide

C21H32N4OS — CID 3639636

IUPAC3-[butan-2-yl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-butylpropanamide
SMILESCCCCNC(=O)CCN(c1nc(Cc2ccc(C)cc2)ns1)C(C)CC
InChIInChI=1S/C21H32N4OS/c1-5-7-13-22-20(26)12-14-25(17(4)6-2)21-23-19(24-27-21)15-18-10-8-16(3)9-11-18/h8-11,17H,5-7,12-15H2,1-4H3,(H,22,26)
InChIKeyZKRINMKXPBNQGF-UHFFFAOYSA-N
MW388.58 g/mol
LogP4.35
Rot. Bonds11

About 3-[butan-2-yl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-butylpropanamide

3-[butan-2-yl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-butylpropanamide (PubChem CID 3639636) has the molecular formula C21H32N4OS and a molecular weight of 388.58 g/mol. Its IUPAC name is 3-[butan-2-yl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-butylpropanamide.

Molecular Properties

Compound Name3-[butan-2-yl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-butylpropanamide
PubChem CID3639636
Molecular FormulaC21H32N4OS
Molecular Weight388.58 g/mol
Exact Mass388.23
IUPAC Name3-[butan-2-yl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-butylpropanamide
SMILESCCCCNC(=O)CCN(c1nc(Cc2ccc(C)cc2)ns1)C(C)CC
InChIInChI=1S/C21H32N4OS/c1-5-7-13-22-20(26)12-14-25(17(4)6-2)21-23-19(24-27-21)15-18-10-8-16(3)9-11-18/h8-11,17H,5-7,12-15H2,1-4H3,(H,22,26)
InChIKeyZKRINMKXPBNQGF-UHFFFAOYSA-N
XLogP4.35
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.58
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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-pentylpropanamide
CID 3910416
3-[[(2S)-butan-2-yl]-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-(furan-2-ylmethyl)propanamide
CID 7236814
3-[butan-2-yl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-(2-methoxyethyl)propanamide
CID 3917975
N-benzyl-3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]propanamide
CID 3297445
N-(3-methoxypropyl)-3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methylpropyl)amino]propanamide
CID 5029391
3-[2-methoxyethyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-(3-methoxypropyl)propanamide
CID 3998477
dimethyl-[2-[3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methylpropyl)amino]propanoylamino]ethyl]azanium
CID 7410535
3-[butyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-(pyridin-4-ylmethyl)propanamide
CID 42778367
3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]-N-(4-methylphenyl)propanamide
CID 5034554
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

Frequently Asked Questions

What is the IUPAC name of 3-[butan-2-yl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-butylpropanamide?
The IUPAC name of 3-[butan-2-yl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-butylpropanamide (CID 3639636) is 3-[butan-2-yl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-butylpropanamide.
What is the SMILES notation for 3-[butan-2-yl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-butylpropanamide?
The canonical SMILES for 3-[butan-2-yl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-butylpropanamide is CCCCNC(=O)CCN(c1nc(Cc2ccc(C)cc2)ns1)C(C)CC.
What is the InChIKey of 3-[butan-2-yl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-butylpropanamide?
The InChIKey is ZKRINMKXPBNQGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4OS/c1-5-7-13-22-20(26)12-14-25(17(4)6-2)21-23-19(24-27-21)15-18-10-8-16(3)9-11-18/h8-11,17H,5-7,12-15H2,1-4H3,(H,22,26).
What are the key properties of 3-[butan-2-yl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-butylpropanamide?
3-[butan-2-yl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-butylpropanamide has a molecular weight of 388.58 g/mol, XLogP of 4.35, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[butan-2-yl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-butylpropanamide is sourced from PubChem (CID 3639636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).