5-[[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanylmethyl]-N-(3-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide

C20H17FN4O4S2 — CID 46319623

IUPAC5-[[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanylmethyl]-N-(3-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(CSCc1nnc(C(=O)Nc2cccc(F)c2)s1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C20H17FN4O4S2/c21-13-2-1-3-14(7-13)23-19(27)20-25-24-18(31-20)10-30-9-17(26)22-8-12-4-5-15-16(6-12)29-11-28-15/h1-7H,8-11H2,(H,22,26)(H,23,27)
InChIKeyABVBWXQOIONTTQ-UHFFFAOYSA-N
MW460.51 g/mol
LogP3.21
Rot. Bonds8

About 5-[[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanylmethyl]-N-(3-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide

5-[[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanylmethyl]-N-(3-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide (PubChem CID 46319623) has the molecular formula C20H17FN4O4S2 and a molecular weight of 460.51 g/mol. Its IUPAC name is 5-[[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanylmethyl]-N-(3-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanylmethyl]-N-(3-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
PubChem CID46319623
Molecular FormulaC20H17FN4O4S2
Molecular Weight460.51 g/mol
Exact Mass460.07
IUPAC Name5-[[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanylmethyl]-N-(3-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(CSCc1nnc(C(=O)Nc2cccc(F)c2)s1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C20H17FN4O4S2/c21-13-2-1-3-14(7-13)23-19(27)20-25-24-18(31-20)10-30-9-17(26)22-8-12-4-5-15-16(6-12)29-11-28-15/h1-7H,8-11H2,(H,22,26)(H,23,27)
InChIKeyABVBWXQOIONTTQ-UHFFFAOYSA-N
XLogP3.21
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.51
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-(3-fluorophenyl)-5-[[2-(3-methylbutylamino)-2-oxoethyl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 46319630
N-(3-chlorophenyl)-5-[[2-[(4-ethylphenyl)methylamino]-2-oxoethyl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 46319519
N-(1,3-benzodioxol-5-yl)-5-[[(2-phenylacetyl)amino]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 53099994
N-(3-fluorophenyl)-5-[(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 46319624
N-(3-fluorophenyl)-5-[[(2-phenylacetyl)amino]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 53099884
N-(3-chlorophenyl)-5-[[2-[(4-methylphenyl)methylamino]-2-oxoethyl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 46319501
1-N-(1,3-benzodioxol-5-ylmethyl)-3-N-(3-fluorophenyl)benzene-1,3-dicarboxamide
CID 109054904
N-(1,3-benzodioxol-5-ylmethyl)-N'-(3-fluorophenyl)oxamide
CID 3136649
5-[[2-[[4-(dimethylamino)phenyl]methylamino]-2-oxoethyl]sulfanylmethyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 46319605
N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-fluorophenyl)methylsulfanyl]acetamide
CID 78786604
5-[4-(1,3-benzodioxol-5-ylmethylamino)-4-oxobutyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46320154
N-(3-fluorophenyl)-5-[[2-[[(1R)-2-methyl-1-thiophen-2-ylpropyl]amino]-2-oxoethyl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 92867989

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanylmethyl]-N-(3-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-[[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanylmethyl]-N-(3-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide (CID 46319623) is 5-[[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanylmethyl]-N-(3-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-[[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanylmethyl]-N-(3-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-[[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanylmethyl]-N-(3-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide is O=C(CSCc1nnc(C(=O)Nc2cccc(F)c2)s1)NCc1ccc2c(c1)OCO2.
What is the InChIKey of 5-[[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanylmethyl]-N-(3-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is ABVBWXQOIONTTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN4O4S2/c21-13-2-1-3-14(7-13)23-19(27)20-25-24-18(31-20)10-30-9-17(26)22-8-12-4-5-15-16(6-12)29-11-28-15/h1-7H,8-11H2,(H,22,26)(H,23,27).
What are the key properties of 5-[[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanylmethyl]-N-(3-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide?
5-[[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanylmethyl]-N-(3-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 460.51 g/mol, XLogP of 3.21, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanylmethyl]-N-(3-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 46319623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).