N-[5-(1,3-benzodioxol-5-ylmethylamino)-1,3,4-thiadiazol-2-yl]-2,4-difluorobenzamide

C17H12F2N4O3S — CID 509772

IUPACN-[5-(1,3-benzodioxol-5-ylmethylamino)-1,3,4-thiadiazol-2-yl]-2,4-difluorobenzamide
SMILESO=C(Nc1nnc(NCc2ccc3c(c2)OCO3)s1)c1ccc(F)cc1F
InChIInChI=1S/C17H12F2N4O3S/c18-10-2-3-11(12(19)6-10)15(24)21-17-23-22-16(27-17)20-7-9-1-4-13-14(5-9)26-8-25-13/h1-6H,7-8H2,(H,20,22)(H,21,23,24)
InChIKeyCVSQAKKZDXIIKI-UHFFFAOYSA-N
MW390.37 g/mol
LogP3.41
Rot. Bonds5

About N-[5-(1,3-benzodioxol-5-ylmethylamino)-1,3,4-thiadiazol-2-yl]-2,4-difluorobenzamide

N-[5-(1,3-benzodioxol-5-ylmethylamino)-1,3,4-thiadiazol-2-yl]-2,4-difluorobenzamide (PubChem CID 509772) has the molecular formula C17H12F2N4O3S and a molecular weight of 390.37 g/mol. Its IUPAC name is N-[5-(1,3-benzodioxol-5-ylmethylamino)-1,3,4-thiadiazol-2-yl]-2,4-difluorobenzamide.

Molecular Properties

Compound NameN-[5-(1,3-benzodioxol-5-ylmethylamino)-1,3,4-thiadiazol-2-yl]-2,4-difluorobenzamide
PubChem CID509772
Molecular FormulaC17H12F2N4O3S
Molecular Weight390.37 g/mol
Exact Mass390.06
IUPAC NameN-[5-(1,3-benzodioxol-5-ylmethylamino)-1,3,4-thiadiazol-2-yl]-2,4-difluorobenzamide
SMILESO=C(Nc1nnc(NCc2ccc3c(c2)OCO3)s1)c1ccc(F)cc1F
InChIInChI=1S/C17H12F2N4O3S/c18-10-2-3-11(12(19)6-10)15(24)21-17-23-22-16(27-17)20-7-9-1-4-13-14(5-9)26-8-25-13/h1-6H,7-8H2,(H,20,22)(H,21,23,24)
InChIKeyCVSQAKKZDXIIKI-UHFFFAOYSA-N
XLogP3.41
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.37
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[5-(1,3-benzodioxol-5-ylmethylamino)-1,3,4-thiadiazol-2-yl]-2,4-difluorobenzamide with MolForge

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2,4-difluorobenzamide
CID 4280921
6-(1,3-benzodioxol-5-ylmethylamino)-N-(2,4-difluorophenyl)pyridazine-3-carboxamide
CID 109120416
N-[5-(cyclohexylmethylamino)-1,3,4-thiadiazol-2-yl]-2,4-difluorobenzamide
CID 510252
N-(1,3-benzodioxol-5-ylmethyl)-5-propan-2-yl-1,3,4-thiadiazol-2-amine
CID 133365786
4-(1,3-benzodioxol-5-ylmethylamino)-N-(2,4-difluorophenyl)pyridine-2-carboxamide
CID 109212478
N-[4-(1,3-benzodioxol-5-ylmethylamino)-4-oxobutyl]-2,4-difluorobenzamide
CID 51192543
2-(1,3-benzodioxol-5-ylmethylamino)-N-(2,4-difluorophenyl)pyrimidine-4-carboxamide
CID 109306600
N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2,4-difluorobenzamide
CID 3926032
N-[6-(1,3-benzodioxol-5-ylmethylamino)pyridazin-3-yl]-2-(2-fluorophenyl)acetamide
CID 113041856
N-[5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazol-2-yl]-4-bromo-2-fluorobenzamide
CID 30695106
N-(1,3-benzodioxol-5-ylmethyl)-2-(2,4-difluoroanilino)acetamide
CID 108998869
5-(1,3-benzodioxol-5-ylmethylamino)-N-(3-fluorophenyl)pyridine-2-carboxamide
CID 109190687

Frequently Asked Questions

What is the IUPAC name of N-[5-(1,3-benzodioxol-5-ylmethylamino)-1,3,4-thiadiazol-2-yl]-2,4-difluorobenzamide?
The IUPAC name of N-[5-(1,3-benzodioxol-5-ylmethylamino)-1,3,4-thiadiazol-2-yl]-2,4-difluorobenzamide (CID 509772) is N-[5-(1,3-benzodioxol-5-ylmethylamino)-1,3,4-thiadiazol-2-yl]-2,4-difluorobenzamide.
What is the SMILES notation for N-[5-(1,3-benzodioxol-5-ylmethylamino)-1,3,4-thiadiazol-2-yl]-2,4-difluorobenzamide?
The canonical SMILES for N-[5-(1,3-benzodioxol-5-ylmethylamino)-1,3,4-thiadiazol-2-yl]-2,4-difluorobenzamide is O=C(Nc1nnc(NCc2ccc3c(c2)OCO3)s1)c1ccc(F)cc1F.
What is the InChIKey of N-[5-(1,3-benzodioxol-5-ylmethylamino)-1,3,4-thiadiazol-2-yl]-2,4-difluorobenzamide?
The InChIKey is CVSQAKKZDXIIKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F2N4O3S/c18-10-2-3-11(12(19)6-10)15(24)21-17-23-22-16(27-17)20-7-9-1-4-13-14(5-9)26-8-25-13/h1-6H,7-8H2,(H,20,22)(H,21,23,24).
What are the key properties of N-[5-(1,3-benzodioxol-5-ylmethylamino)-1,3,4-thiadiazol-2-yl]-2,4-difluorobenzamide?
N-[5-(1,3-benzodioxol-5-ylmethylamino)-1,3,4-thiadiazol-2-yl]-2,4-difluorobenzamide has a molecular weight of 390.37 g/mol, XLogP of 3.41, 5 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-ylmethylamino)-1,3,4-thiadiazol-2-yl]-2,4-difluorobenzamide is sourced from PubChem (CID 509772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).