N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-3-methyl-2-(3-phenylpropanoylamino)pentanamide

C24H26N4O4S — CID 3971104

IUPACN-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-3-methyl-2-(3-phenylpropanoylamino)pentanamide
SMILESCCC(C)C(NC(=O)CCc1ccccc1)C(=O)Nc1nnc(-c2ccc3c(c2)OCO3)s1
InChIInChI=1S/C24H26N4O4S/c1-3-15(2)21(25-20(29)12-9-16-7-5-4-6-8-16)22(30)26-24-28-27-23(33-24)17-10-11-18-19(13-17)32-14-31-18/h4-8,10-11,13,15,21H,3,9,12,14H2,1-2H3,(H,25,29)(H,26,28,30)
InChIKeyURGJXRVHUMIVAY-UHFFFAOYSA-N
MW466.56 g/mol
LogP4.04
Rot. Bonds9

About N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-3-methyl-2-(3-phenylpropanoylamino)pentanamide

N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-3-methyl-2-(3-phenylpropanoylamino)pentanamide (PubChem CID 3971104) has the molecular formula C24H26N4O4S and a molecular weight of 466.56 g/mol. Its IUPAC name is N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-3-methyl-2-(3-phenylpropanoylamino)pentanamide.

Molecular Properties

Compound NameN-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-3-methyl-2-(3-phenylpropanoylamino)pentanamide
PubChem CID3971104
Molecular FormulaC24H26N4O4S
Molecular Weight466.56 g/mol
Exact Mass466.17
IUPAC NameN-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-3-methyl-2-(3-phenylpropanoylamino)pentanamide
SMILESCCC(C)C(NC(=O)CCc1ccccc1)C(=O)Nc1nnc(-c2ccc3c(c2)OCO3)s1
InChIInChI=1S/C24H26N4O4S/c1-3-15(2)21(25-20(29)12-9-16-7-5-4-6-8-16)22(30)26-24-28-27-23(33-24)17-10-11-18-19(13-17)32-14-31-18/h4-8,10-11,13,15,21H,3,9,12,14H2,1-2H3,(H,25,29)(H,26,28,30)
InChIKeyURGJXRVHUMIVAY-UHFFFAOYSA-N
XLogP4.04
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.56
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[1-[[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]heptanamide
CID 4242285
N-[1-[[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]benzamide
CID 4018219
2-(6-aminohexanoylamino)-N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-3-methylpentanamide
CID 5001245
(2S,3R)-2-acetamido-N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-3-methylpentanamide
CID 7365133
N-[(2S,3S)-1-[[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-4-ethylbenzamide
CID 92517671
(2S,3S)-N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-2-[(4-ethylphenyl)carbamoylamino]-3-methylpentanamide
CID 92517697
N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-2-[[2-(4-chlorophenoxy)acetyl]amino]-3-methylpentanamide
CID 3933441
(2S)-3-methyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-(3-phenylpropanoylamino)butanamide
CID 7295056
N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-2-[(2,6-dichlorophenyl)carbamoylamino]-3-methylpentanamide
CID 3472305
N-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
CID 56661448
N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-2-[(3,4-dichlorophenyl)carbamoylamino]-3-methylpentanamide
CID 42663250
(2R,3S)-3-methyl-2-(pentanoylamino)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)pentanamide
CID 7338677

Frequently Asked Questions

What is the IUPAC name of N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-3-methyl-2-(3-phenylpropanoylamino)pentanamide?
The IUPAC name of N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-3-methyl-2-(3-phenylpropanoylamino)pentanamide (CID 3971104) is N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-3-methyl-2-(3-phenylpropanoylamino)pentanamide.
What is the SMILES notation for N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-3-methyl-2-(3-phenylpropanoylamino)pentanamide?
The canonical SMILES for N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-3-methyl-2-(3-phenylpropanoylamino)pentanamide is CCC(C)C(NC(=O)CCc1ccccc1)C(=O)Nc1nnc(-c2ccc3c(c2)OCO3)s1.
What is the InChIKey of N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-3-methyl-2-(3-phenylpropanoylamino)pentanamide?
The InChIKey is URGJXRVHUMIVAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O4S/c1-3-15(2)21(25-20(29)12-9-16-7-5-4-6-8-16)22(30)26-24-28-27-23(33-24)17-10-11-18-19(13-17)32-14-31-18/h4-8,10-11,13,15,21H,3,9,12,14H2,1-2H3,(H,25,29)(H,26,28,30).
What are the key properties of N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-3-methyl-2-(3-phenylpropanoylamino)pentanamide?
N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-3-methyl-2-(3-phenylpropanoylamino)pentanamide has a molecular weight of 466.56 g/mol, XLogP of 4.04, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-3-methyl-2-(3-phenylpropanoylamino)pentanamide is sourced from PubChem (CID 3971104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).