3-[benzenesulfonyl(propyl)amino]-N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]propanamide

C21H22N4O5S2 — CID 42736707

IUPAC3-[benzenesulfonyl(propyl)amino]-N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]propanamide
SMILESCCCN(CCC(=O)Nc1nnc(-c2ccc3c(c2)OCO3)s1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H22N4O5S2/c1-2-11-25(32(27,28)16-6-4-3-5-7-16)12-10-19(26)22-21-24-23-20(31-21)15-8-9-17-18(13-15)30-14-29-17/h3-9,13H,2,10-12,14H2,1H3,(H,22,24,26)
InChIKeyJMDOIXYZFFHURC-UHFFFAOYSA-N
MW474.56 g/mol
LogP3.36
Rot. Bonds9

About 3-[benzenesulfonyl(propyl)amino]-N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]propanamide

3-[benzenesulfonyl(propyl)amino]-N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]propanamide (PubChem CID 42736707) has the molecular formula C21H22N4O5S2 and a molecular weight of 474.56 g/mol. Its IUPAC name is 3-[benzenesulfonyl(propyl)amino]-N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]propanamide.

Molecular Properties

Compound Name3-[benzenesulfonyl(propyl)amino]-N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]propanamide
PubChem CID42736707
Molecular FormulaC21H22N4O5S2
Molecular Weight474.56 g/mol
Exact Mass474.10
IUPAC Name3-[benzenesulfonyl(propyl)amino]-N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]propanamide
SMILESCCCN(CCC(=O)Nc1nnc(-c2ccc3c(c2)OCO3)s1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H22N4O5S2/c1-2-11-25(32(27,28)16-6-4-3-5-7-16)12-10-19(26)22-21-24-23-20(31-21)15-8-9-17-18(13-15)30-14-29-17/h3-9,13H,2,10-12,14H2,1H3,(H,22,24,26)
InChIKeyJMDOIXYZFFHURC-UHFFFAOYSA-N
XLogP3.36
TPSA110.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.56
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-[(4-bromophenyl)sulfonyl-propylamino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide
CID 42736687
N-[3-[[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-2-ethyl-N-propylhexanamide
CID 3938532
N-[3-[[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-N-(2-methoxyethyl)pentanamide
CID 42737226
N-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
CID 56661448
N-[3-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-N-propyl-1,3-benzodioxole-5-carboxamide
CID 4044504
2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 100759342
N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 3916597
N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-3-methyl-2-(3-phenylpropanoylamino)pentanamide
CID 3971104
N-[3-oxo-3-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]propyl]-N-propylbutanamide
CID 42736433
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide
CID 55436363
3-(dimethylamino)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide
CID 19256762
3-(benzenesulfonyl)-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]propanamide
CID 18560861

Frequently Asked Questions

What is the IUPAC name of 3-[benzenesulfonyl(propyl)amino]-N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]propanamide?
The IUPAC name of 3-[benzenesulfonyl(propyl)amino]-N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]propanamide (CID 42736707) is 3-[benzenesulfonyl(propyl)amino]-N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]propanamide.
What is the SMILES notation for 3-[benzenesulfonyl(propyl)amino]-N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]propanamide?
The canonical SMILES for 3-[benzenesulfonyl(propyl)amino]-N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]propanamide is CCCN(CCC(=O)Nc1nnc(-c2ccc3c(c2)OCO3)s1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 3-[benzenesulfonyl(propyl)amino]-N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]propanamide?
The InChIKey is JMDOIXYZFFHURC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O5S2/c1-2-11-25(32(27,28)16-6-4-3-5-7-16)12-10-19(26)22-21-24-23-20(31-21)15-8-9-17-18(13-15)30-14-29-17/h3-9,13H,2,10-12,14H2,1H3,(H,22,24,26).
What are the key properties of 3-[benzenesulfonyl(propyl)amino]-N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]propanamide?
3-[benzenesulfonyl(propyl)amino]-N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]propanamide has a molecular weight of 474.56 g/mol, XLogP of 3.36, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzenesulfonyl(propyl)amino]-N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]propanamide is sourced from PubChem (CID 42736707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).