N-(furan-2-ylmethyl)-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanediamide

C12H11F3N4O3S — CID 938954

IUPACN-(furan-2-ylmethyl)-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanediamide
SMILESO=C(CCC(=O)Nc1nnc(C(F)(F)F)s1)NCc1ccco1
InChIInChI=1S/C12H11F3N4O3S/c13-12(14,15)10-18-19-11(23-10)17-9(21)4-3-8(20)16-6-7-2-1-5-22-7/h1-2,5H,3-4,6H2,(H,16,20)(H,17,19,21)
InChIKeyORCLVSCEGUWULO-UHFFFAOYSA-N
MW348.31 g/mol
LogP2.18
Rot. Bonds6

About N-(furan-2-ylmethyl)-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanediamide

N-(furan-2-ylmethyl)-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanediamide (PubChem CID 938954) has the molecular formula C12H11F3N4O3S and a molecular weight of 348.31 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanediamide.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanediamide
PubChem CID938954
Molecular FormulaC12H11F3N4O3S
Molecular Weight348.31 g/mol
Exact Mass348.05
IUPAC NameN-(furan-2-ylmethyl)-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanediamide
SMILESO=C(CCC(=O)Nc1nnc(C(F)(F)F)s1)NCc1ccco1
InChIInChI=1S/C12H11F3N4O3S/c13-12(14,15)10-18-19-11(23-10)17-9(21)4-3-8(20)16-6-7-2-1-5-22-7/h1-2,5H,3-4,6H2,(H,16,20)(H,17,19,21)
InChIKeyORCLVSCEGUWULO-UHFFFAOYSA-N
XLogP2.18
TPSA97.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.31
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanediamide?
The IUPAC name of N-(furan-2-ylmethyl)-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanediamide (CID 938954) is N-(furan-2-ylmethyl)-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanediamide.
What is the SMILES notation for N-(furan-2-ylmethyl)-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanediamide?
The canonical SMILES for N-(furan-2-ylmethyl)-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanediamide is O=C(CCC(=O)Nc1nnc(C(F)(F)F)s1)NCc1ccco1.
What is the InChIKey of N-(furan-2-ylmethyl)-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanediamide?
The InChIKey is ORCLVSCEGUWULO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N4O3S/c13-12(14,15)10-18-19-11(23-10)17-9(21)4-3-8(20)16-6-7-2-1-5-22-7/h1-2,5H,3-4,6H2,(H,16,20)(H,17,19,21).
What are the key properties of N-(furan-2-ylmethyl)-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanediamide?
N-(furan-2-ylmethyl)-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanediamide has a molecular weight of 348.31 g/mol, XLogP of 2.18, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanediamide is sourced from PubChem (CID 938954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).