N-cyclopropyl-N-[5-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide

C12H15F3N4O2S2 — CID 8783346

IUPACN-cyclopropyl-N-[5-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide
SMILESCCC(=O)N(c1nnc(SCC(=O)NCC(F)(F)F)s1)C1CC1
InChIInChI=1S/C12H15F3N4O2S2/c1-2-9(21)19(7-3-4-7)10-17-18-11(23-10)22-5-8(20)16-6-12(13,14)15/h7H,2-6H2,1H3,(H,16,20)
InChIKeyPTSQGQODYBHLSG-UHFFFAOYSA-N
MW368.41 g/mol
LogP2.21
Rot. Bonds7

About N-cyclopropyl-N-[5-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide

N-cyclopropyl-N-[5-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide (PubChem CID 8783346) has the molecular formula C12H15F3N4O2S2 and a molecular weight of 368.41 g/mol. Its IUPAC name is N-cyclopropyl-N-[5-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide.

Molecular Properties

Compound NameN-cyclopropyl-N-[5-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide
PubChem CID8783346
Molecular FormulaC12H15F3N4O2S2
Molecular Weight368.41 g/mol
Exact Mass368.06
IUPAC NameN-cyclopropyl-N-[5-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide
SMILESCCC(=O)N(c1nnc(SCC(=O)NCC(F)(F)F)s1)C1CC1
InChIInChI=1S/C12H15F3N4O2S2/c1-2-9(21)19(7-3-4-7)10-17-18-11(23-10)22-5-8(20)16-6-12(13,14)15/h7H,2-6H2,1H3,(H,16,20)
InChIKeyPTSQGQODYBHLSG-UHFFFAOYSA-N
XLogP2.21
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-N-[5-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide?
The IUPAC name of N-cyclopropyl-N-[5-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide (CID 8783346) is N-cyclopropyl-N-[5-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide.
What is the SMILES notation for N-cyclopropyl-N-[5-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide?
The canonical SMILES for N-cyclopropyl-N-[5-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide is CCC(=O)N(c1nnc(SCC(=O)NCC(F)(F)F)s1)C1CC1.
What is the InChIKey of N-cyclopropyl-N-[5-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide?
The InChIKey is PTSQGQODYBHLSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N4O2S2/c1-2-9(21)19(7-3-4-7)10-17-18-11(23-10)22-5-8(20)16-6-12(13,14)15/h7H,2-6H2,1H3,(H,16,20).
What are the key properties of N-cyclopropyl-N-[5-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide?
N-cyclopropyl-N-[5-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide has a molecular weight of 368.41 g/mol, XLogP of 2.21, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-N-[5-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide is sourced from PubChem (CID 8783346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).