3-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]methyl]-1,2,4-thiadiazole-5-carboxamide

C11H15F3N4OS — CID 138021001

IUPAC3-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]methyl]-1,2,4-thiadiazole-5-carboxamide
SMILESCc1nsc(C(=O)NCC2CCCN2CC(F)(F)F)n1
InChIInChI=1S/C11H15F3N4OS/c1-7-16-10(20-17-7)9(19)15-5-8-3-2-4-18(8)6-11(12,13)14/h8H,2-6H2,1H3,(H,15,19)
InChIKeyNWMLMVXCCIAWBC-UHFFFAOYSA-N
MW308.33 g/mol
LogP1.60
Rot. Bonds4

About 3-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]methyl]-1,2,4-thiadiazole-5-carboxamide

3-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]methyl]-1,2,4-thiadiazole-5-carboxamide (PubChem CID 138021001) has the molecular formula C11H15F3N4OS and a molecular weight of 308.33 g/mol. Its IUPAC name is 3-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]methyl]-1,2,4-thiadiazole-5-carboxamide.

Molecular Properties

Compound Name3-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]methyl]-1,2,4-thiadiazole-5-carboxamide
PubChem CID138021001
Molecular FormulaC11H15F3N4OS
Molecular Weight308.33 g/mol
Exact Mass308.09
IUPAC Name3-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]methyl]-1,2,4-thiadiazole-5-carboxamide
SMILESCc1nsc(C(=O)NCC2CCCN2CC(F)(F)F)n1
InChIInChI=1S/C11H15F3N4OS/c1-7-16-10(20-17-7)9(19)15-5-8-3-2-4-18(8)6-11(12,13)14/h8H,2-6H2,1H3,(H,15,19)
InChIKeyNWMLMVXCCIAWBC-UHFFFAOYSA-N
XLogP1.60
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]methyl]-1,2,4-thiadiazole-5-carboxamide?
The IUPAC name of 3-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]methyl]-1,2,4-thiadiazole-5-carboxamide (CID 138021001) is 3-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]methyl]-1,2,4-thiadiazole-5-carboxamide.
What is the SMILES notation for 3-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]methyl]-1,2,4-thiadiazole-5-carboxamide?
The canonical SMILES for 3-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]methyl]-1,2,4-thiadiazole-5-carboxamide is Cc1nsc(C(=O)NCC2CCCN2CC(F)(F)F)n1.
What is the InChIKey of 3-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]methyl]-1,2,4-thiadiazole-5-carboxamide?
The InChIKey is NWMLMVXCCIAWBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N4OS/c1-7-16-10(20-17-7)9(19)15-5-8-3-2-4-18(8)6-11(12,13)14/h8H,2-6H2,1H3,(H,15,19).
What are the key properties of 3-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]methyl]-1,2,4-thiadiazole-5-carboxamide?
3-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]methyl]-1,2,4-thiadiazole-5-carboxamide has a molecular weight of 308.33 g/mol, XLogP of 1.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]methyl]-1,2,4-thiadiazole-5-carboxamide is sourced from PubChem (CID 138021001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).