5-[[cyclopropyl(furan-2-ylmethyl)amino]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide

C18H17FN4O2S — CID 34219290

IUPAC5-[[cyclopropyl(furan-2-ylmethyl)amino]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(Nc1ccc(F)cc1)c1nnc(CN(Cc2ccco2)C2CC2)s1
InChIInChI=1S/C18H17FN4O2S/c19-12-3-5-13(6-4-12)20-17(24)18-22-21-16(26-18)11-23(14-7-8-14)10-15-2-1-9-25-15/h1-6,9,14H,7-8,10-11H2,(H,20,24)
InChIKeySXFPDXIIZYYCQS-UHFFFAOYSA-N
MW372.43 g/mol
LogP3.69
Rot. Bonds7

About 5-[[cyclopropyl(furan-2-ylmethyl)amino]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide

5-[[cyclopropyl(furan-2-ylmethyl)amino]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide (PubChem CID 34219290) has the molecular formula C18H17FN4O2S and a molecular weight of 372.43 g/mol. Its IUPAC name is 5-[[cyclopropyl(furan-2-ylmethyl)amino]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[[cyclopropyl(furan-2-ylmethyl)amino]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
PubChem CID34219290
Molecular FormulaC18H17FN4O2S
Molecular Weight372.43 g/mol
Exact Mass372.11
IUPAC Name5-[[cyclopropyl(furan-2-ylmethyl)amino]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(Nc1ccc(F)cc1)c1nnc(CN(Cc2ccco2)C2CC2)s1
InChIInChI=1S/C18H17FN4O2S/c19-12-3-5-13(6-4-12)20-17(24)18-22-21-16(26-18)11-23(14-7-8-14)10-15-2-1-9-25-15/h1-6,9,14H,7-8,10-11H2,(H,20,24)
InChIKeySXFPDXIIZYYCQS-UHFFFAOYSA-N
XLogP3.69
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[cyclopropyl(furan-2-ylmethyl)amino]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-[[cyclopropyl(furan-2-ylmethyl)amino]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide (CID 34219290) is 5-[[cyclopropyl(furan-2-ylmethyl)amino]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-[[cyclopropyl(furan-2-ylmethyl)amino]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-[[cyclopropyl(furan-2-ylmethyl)amino]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide is O=C(Nc1ccc(F)cc1)c1nnc(CN(Cc2ccco2)C2CC2)s1.
What is the InChIKey of 5-[[cyclopropyl(furan-2-ylmethyl)amino]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is SXFPDXIIZYYCQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN4O2S/c19-12-3-5-13(6-4-12)20-17(24)18-22-21-16(26-18)11-23(14-7-8-14)10-15-2-1-9-25-15/h1-6,9,14H,7-8,10-11H2,(H,20,24).
What are the key properties of 5-[[cyclopropyl(furan-2-ylmethyl)amino]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide?
5-[[cyclopropyl(furan-2-ylmethyl)amino]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 372.43 g/mol, XLogP of 3.69, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[cyclopropyl(furan-2-ylmethyl)amino]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 34219290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).