N-(3-fluorophenyl)-5-[[2-(furan-2-ylmethylamino)-2-oxoethoxy]methyl]-1,3,4-thiadiazole-2-carboxamide

C17H15FN4O4S — CID 46320022

IUPACN-(3-fluorophenyl)-5-[[2-(furan-2-ylmethylamino)-2-oxoethoxy]methyl]-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(COCc1nnc(C(=O)Nc2cccc(F)c2)s1)NCc1ccco1
InChIInChI=1S/C17H15FN4O4S/c18-11-3-1-4-12(7-11)20-16(24)17-22-21-15(27-17)10-25-9-14(23)19-8-13-5-2-6-26-13/h1-7H,8-10H2,(H,19,23)(H,20,24)
InChIKeyAYJQOQSEDJFNCM-UHFFFAOYSA-N
MW390.40 g/mol
LogP2.36
Rot. Bonds8

About N-(3-fluorophenyl)-5-[[2-(furan-2-ylmethylamino)-2-oxoethoxy]methyl]-1,3,4-thiadiazole-2-carboxamide

N-(3-fluorophenyl)-5-[[2-(furan-2-ylmethylamino)-2-oxoethoxy]methyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 46320022) has the molecular formula C17H15FN4O4S and a molecular weight of 390.40 g/mol. Its IUPAC name is N-(3-fluorophenyl)-5-[[2-(furan-2-ylmethylamino)-2-oxoethoxy]methyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-(3-fluorophenyl)-5-[[2-(furan-2-ylmethylamino)-2-oxoethoxy]methyl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID46320022
Molecular FormulaC17H15FN4O4S
Molecular Weight390.40 g/mol
Exact Mass390.08
IUPAC NameN-(3-fluorophenyl)-5-[[2-(furan-2-ylmethylamino)-2-oxoethoxy]methyl]-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(COCc1nnc(C(=O)Nc2cccc(F)c2)s1)NCc1ccco1
InChIInChI=1S/C17H15FN4O4S/c18-11-3-1-4-12(7-11)20-16(24)17-22-21-15(27-17)10-25-9-14(23)19-8-13-5-2-6-26-13/h1-7H,8-10H2,(H,19,23)(H,20,24)
InChIKeyAYJQOQSEDJFNCM-UHFFFAOYSA-N
XLogP2.36
TPSA106.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.40
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(3-fluorophenyl)-5-[[2-(furan-2-ylmethylamino)-2-oxoethoxy]methyl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-(3-fluorophenyl)-5-[[2-(furan-2-ylmethylamino)-2-oxoethoxy]methyl]-1,3,4-thiadiazole-2-carboxamide (CID 46320022) is N-(3-fluorophenyl)-5-[[2-(furan-2-ylmethylamino)-2-oxoethoxy]methyl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-(3-fluorophenyl)-5-[[2-(furan-2-ylmethylamino)-2-oxoethoxy]methyl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-(3-fluorophenyl)-5-[[2-(furan-2-ylmethylamino)-2-oxoethoxy]methyl]-1,3,4-thiadiazole-2-carboxamide is O=C(COCc1nnc(C(=O)Nc2cccc(F)c2)s1)NCc1ccco1.
What is the InChIKey of N-(3-fluorophenyl)-5-[[2-(furan-2-ylmethylamino)-2-oxoethoxy]methyl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is AYJQOQSEDJFNCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN4O4S/c18-11-3-1-4-12(7-11)20-16(24)17-22-21-15(27-17)10-25-9-14(23)19-8-13-5-2-6-26-13/h1-7H,8-10H2,(H,19,23)(H,20,24).
What are the key properties of N-(3-fluorophenyl)-5-[[2-(furan-2-ylmethylamino)-2-oxoethoxy]methyl]-1,3,4-thiadiazole-2-carboxamide?
N-(3-fluorophenyl)-5-[[2-(furan-2-ylmethylamino)-2-oxoethoxy]methyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 390.40 g/mol, XLogP of 2.36, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluorophenyl)-5-[[2-(furan-2-ylmethylamino)-2-oxoethoxy]methyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 46320022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).