N-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide

C19H17N3O3S — CID 56661448

IUPACN-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
SMILESO=C(CCc1ccccc1)Nc1nnc(-c2ccc3c(c2)OCCO3)s1
InChIInChI=1S/C19H17N3O3S/c23-17(9-6-13-4-2-1-3-5-13)20-19-22-21-18(26-19)14-7-8-15-16(12-14)25-11-10-24-15/h1-5,7-8,12H,6,9-11H2,(H,20,22,23)
InChIKeyXBRBODMCDFSPJO-UHFFFAOYSA-N
MW367.43 g/mol
LogP3.55
Rot. Bonds5

About N-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide

N-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide (PubChem CID 56661448) has the molecular formula C19H17N3O3S and a molecular weight of 367.43 g/mol. Its IUPAC name is N-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide.

Molecular Properties

Compound NameN-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
PubChem CID56661448
Molecular FormulaC19H17N3O3S
Molecular Weight367.43 g/mol
Exact Mass367.10
IUPAC NameN-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
SMILESO=C(CCc1ccccc1)Nc1nnc(-c2ccc3c(c2)OCCO3)s1
InChIInChI=1S/C19H17N3O3S/c23-17(9-6-13-4-2-1-3-5-13)20-19-22-21-18(26-19)14-7-8-15-16(12-14)25-11-10-24-15/h1-5,7-8,12H,6,9-11H2,(H,20,22,23)
InChIKeyXBRBODMCDFSPJO-UHFFFAOYSA-N
XLogP3.55
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-3-methyl-2-(3-phenylpropanoylamino)pentanamide
CID 3971104
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide
CID 55436363
3-[benzenesulfonyl(propyl)amino]-N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]propanamide
CID 42736707
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)propanamide
CID 18121682
3-(2-hydroxyphenyl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide
CID 35567569
N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]furan-2-carboxamide
CID 686182
N-(5-acetyl-4-phenyl-1,3-thiazol-2-yl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 24555160
N-(1,3-benzodioxol-5-yl)-3-phenylpropanamide
CID 785916
N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2-phenylacetamide
CID 1307564
2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 100759342
3-(2,4-dimethylphenyl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide
CID 24649218
N-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]-2-phenylacetamide
CID 5044057

Frequently Asked Questions

What is the IUPAC name of N-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide?
The IUPAC name of N-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide (CID 56661448) is N-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide.
What is the SMILES notation for N-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide?
The canonical SMILES for N-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide is O=C(CCc1ccccc1)Nc1nnc(-c2ccc3c(c2)OCCO3)s1.
What is the InChIKey of N-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide?
The InChIKey is XBRBODMCDFSPJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O3S/c23-17(9-6-13-4-2-1-3-5-13)20-19-22-21-18(26-19)14-7-8-15-16(12-14)25-11-10-24-15/h1-5,7-8,12H,6,9-11H2,(H,20,22,23).
What are the key properties of N-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide?
N-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide has a molecular weight of 367.43 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide is sourced from PubChem (CID 56661448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).