N-(1,3-benzodioxol-5-ylmethyl)-3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methylpropyl)amino]propanamide

C25H30N4O3S — CID 46124468

IUPACN-(1,3-benzodioxol-5-ylmethyl)-3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methylpropyl)amino]propanamide
SMILESCc1ccc(Cc2nsc(N(CCC(=O)NCc3ccc4c(c3)OCO4)CC(C)C)n2)cc1
InChIInChI=1S/C25H30N4O3S/c1-17(2)15-29(25-27-23(28-33-25)13-19-6-4-18(3)5-7-19)11-10-24(30)26-14-20-8-9-21-22(12-20)32-16-31-21/h4-9,12,17H,10-11,13-16H2,1-3H3,(H,26,30)
InChIKeyBDZFIZNDHOSMCR-UHFFFAOYSA-N
MW466.61 g/mol
LogP4.33
Rot. Bonds10

About N-(1,3-benzodioxol-5-ylmethyl)-3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methylpropyl)amino]propanamide

N-(1,3-benzodioxol-5-ylmethyl)-3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methylpropyl)amino]propanamide (PubChem CID 46124468) has the molecular formula C25H30N4O3S and a molecular weight of 466.61 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methylpropyl)amino]propanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methylpropyl)amino]propanamide
PubChem CID46124468
Molecular FormulaC25H30N4O3S
Molecular Weight466.61 g/mol
Exact Mass466.20
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methylpropyl)amino]propanamide
SMILESCc1ccc(Cc2nsc(N(CCC(=O)NCc3ccc4c(c3)OCO4)CC(C)C)n2)cc1
InChIInChI=1S/C25H30N4O3S/c1-17(2)15-29(25-27-23(28-33-25)13-19-6-4-18(3)5-7-19)11-10-24(30)26-14-20-8-9-21-22(12-20)32-16-31-21/h4-9,12,17H,10-11,13-16H2,1-3H3,(H,26,30)
InChIKeyBDZFIZNDHOSMCR-UHFFFAOYSA-N
XLogP4.33
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.61
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

dimethyl-[2-[3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methylpropyl)amino]propanoylamino]ethyl]azanium
CID 7410535
N-(3-methoxypropyl)-3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methylpropyl)amino]propanamide
CID 5029391
N-(3,4-dimethylphenyl)-3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methylpropyl)amino]propanamide
CID 42778337
N-benzyl-3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]propanamide
CID 3297445
3-[2-methoxyethyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-(3-methoxypropyl)propanamide
CID 3998477
3-[[(2S)-butan-2-yl]-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-(furan-2-ylmethyl)propanamide
CID 7236814
3-[2-methoxyethyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-(pyridin-2-ylmethyl)propanamide
CID 3300151
N-(1,3-benzodioxol-5-ylmethyl)-3-(dipropylamino)propanamide
CID 109022613
N-(1,3-benzodioxol-5-ylmethyl)-3-[(4-methylphenyl)methylsulfonyl]propanamide
CID 3242314
2-[benzyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-(3-methylbutyl)acetamide
CID 3544274
3-amino-N-(1,3-benzodioxol-5-ylmethyl)propanamide;hydrochloride
CID 51051992
2-[methyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-(2-methylpropyl)acetamide
CID 5240761

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methylpropyl)amino]propanamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methylpropyl)amino]propanamide (CID 46124468) is N-(1,3-benzodioxol-5-ylmethyl)-3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methylpropyl)amino]propanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methylpropyl)amino]propanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methylpropyl)amino]propanamide is Cc1ccc(Cc2nsc(N(CCC(=O)NCc3ccc4c(c3)OCO4)CC(C)C)n2)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methylpropyl)amino]propanamide?
The InChIKey is BDZFIZNDHOSMCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O3S/c1-17(2)15-29(25-27-23(28-33-25)13-19-6-4-18(3)5-7-19)11-10-24(30)26-14-20-8-9-21-22(12-20)32-16-31-21/h4-9,12,17H,10-11,13-16H2,1-3H3,(H,26,30).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methylpropyl)amino]propanamide?
N-(1,3-benzodioxol-5-ylmethyl)-3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methylpropyl)amino]propanamide has a molecular weight of 466.61 g/mol, XLogP of 4.33, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methylpropyl)amino]propanamide is sourced from PubChem (CID 46124468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).