1-butyl-5-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide

C12H15F3N4O2S — CID 17082633

IUPAC1-butyl-5-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide
SMILESCCCCN1CC(C(=O)Nc2nnc(C(F)(F)F)s2)CC1=O
InChIInChI=1S/C12H15F3N4O2S/c1-2-3-4-19-6-7(5-8(19)20)9(21)16-11-18-17-10(22-11)12(13,14)15/h7H,2-6H2,1H3,(H,16,18,21)
InChIKeyRSHILTDHLPIZLV-UHFFFAOYSA-N
MW336.34 g/mol
LogP2.14
Rot. Bonds5

About 1-butyl-5-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide

1-butyl-5-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide (PubChem CID 17082633) has the molecular formula C12H15F3N4O2S and a molecular weight of 336.34 g/mol. Its IUPAC name is 1-butyl-5-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-butyl-5-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide
PubChem CID17082633
Molecular FormulaC12H15F3N4O2S
Molecular Weight336.34 g/mol
Exact Mass336.09
IUPAC Name1-butyl-5-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide
SMILESCCCCN1CC(C(=O)Nc2nnc(C(F)(F)F)s2)CC1=O
InChIInChI=1S/C12H15F3N4O2S/c1-2-3-4-19-6-7(5-8(19)20)9(21)16-11-18-17-10(22-11)12(13,14)15/h7H,2-6H2,1H3,(H,16,18,21)
InChIKeyRSHILTDHLPIZLV-UHFFFAOYSA-N
XLogP2.14
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-5-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide?
The IUPAC name of 1-butyl-5-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide (CID 17082633) is 1-butyl-5-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide.
What is the SMILES notation for 1-butyl-5-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide?
The canonical SMILES for 1-butyl-5-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide is CCCCN1CC(C(=O)Nc2nnc(C(F)(F)F)s2)CC1=O.
What is the InChIKey of 1-butyl-5-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide?
The InChIKey is RSHILTDHLPIZLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N4O2S/c1-2-3-4-19-6-7(5-8(19)20)9(21)16-11-18-17-10(22-11)12(13,14)15/h7H,2-6H2,1H3,(H,16,18,21).
What are the key properties of 1-butyl-5-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide?
1-butyl-5-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide has a molecular weight of 336.34 g/mol, XLogP of 2.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-5-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 17082633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).