5-[(2,4-difluorophenoxy)methyl]-N-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]-1,2-oxazole-3-carboxamide

C16H14F2N4O3S2 — CID 25489866

IUPAC5-[(2,4-difluorophenoxy)methyl]-N-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]-1,2-oxazole-3-carboxamide
SMILESCc1nnc(SCCNC(=O)c2cc(COc3ccc(F)cc3F)on2)s1
InChIInChI=1S/C16H14F2N4O3S2/c1-9-20-21-16(27-9)26-5-4-19-15(23)13-7-11(25-22-13)8-24-14-3-2-10(17)6-12(14)18/h2-3,6-7H,4-5,8H2,1H3,(H,19,23)
InChIKeyBAKGCUSIOATSSZ-UHFFFAOYSA-N
MW412.44 g/mol
LogP3.21
Rot. Bonds8

About 5-[(2,4-difluorophenoxy)methyl]-N-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]-1,2-oxazole-3-carboxamide

5-[(2,4-difluorophenoxy)methyl]-N-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]-1,2-oxazole-3-carboxamide (PubChem CID 25489866) has the molecular formula C16H14F2N4O3S2 and a molecular weight of 412.44 g/mol. Its IUPAC name is 5-[(2,4-difluorophenoxy)methyl]-N-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound Name5-[(2,4-difluorophenoxy)methyl]-N-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]-1,2-oxazole-3-carboxamide
PubChem CID25489866
Molecular FormulaC16H14F2N4O3S2
Molecular Weight412.44 g/mol
Exact Mass412.05
IUPAC Name5-[(2,4-difluorophenoxy)methyl]-N-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]-1,2-oxazole-3-carboxamide
SMILESCc1nnc(SCCNC(=O)c2cc(COc3ccc(F)cc3F)on2)s1
InChIInChI=1S/C16H14F2N4O3S2/c1-9-20-21-16(27-9)26-5-4-19-15(23)13-7-11(25-22-13)8-24-14-3-2-10(17)6-12(14)18/h2-3,6-7H,4-5,8H2,1H3,(H,19,23)
InChIKeyBAKGCUSIOATSSZ-UHFFFAOYSA-N
XLogP3.21
TPSA90.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(2,4-difluorophenoxy)methyl]-N-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]-1,2-oxazole-3-carboxamide?
The IUPAC name of 5-[(2,4-difluorophenoxy)methyl]-N-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]-1,2-oxazole-3-carboxamide (CID 25489866) is 5-[(2,4-difluorophenoxy)methyl]-N-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]-1,2-oxazole-3-carboxamide.
What is the SMILES notation for 5-[(2,4-difluorophenoxy)methyl]-N-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]-1,2-oxazole-3-carboxamide?
The canonical SMILES for 5-[(2,4-difluorophenoxy)methyl]-N-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]-1,2-oxazole-3-carboxamide is Cc1nnc(SCCNC(=O)c2cc(COc3ccc(F)cc3F)on2)s1.
What is the InChIKey of 5-[(2,4-difluorophenoxy)methyl]-N-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]-1,2-oxazole-3-carboxamide?
The InChIKey is BAKGCUSIOATSSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F2N4O3S2/c1-9-20-21-16(27-9)26-5-4-19-15(23)13-7-11(25-22-13)8-24-14-3-2-10(17)6-12(14)18/h2-3,6-7H,4-5,8H2,1H3,(H,19,23).
What are the key properties of 5-[(2,4-difluorophenoxy)methyl]-N-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]-1,2-oxazole-3-carboxamide?
5-[(2,4-difluorophenoxy)methyl]-N-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]-1,2-oxazole-3-carboxamide has a molecular weight of 412.44 g/mol, XLogP of 3.21, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,4-difluorophenoxy)methyl]-N-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 25489866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).