5-[3-(difluoromethyl)pyrrolidin-1-yl]-3-(methoxymethyl)-1,2,4-thiadiazole

C9H13F2N3OS — CID 166603001

IUPAC5-[3-(difluoromethyl)pyrrolidin-1-yl]-3-(methoxymethyl)-1,2,4-thiadiazole
SMILESCOCc1nsc(N2CCC(C(F)F)C2)n1
InChIInChI=1S/C9H13F2N3OS/c1-15-5-7-12-9(16-13-7)14-3-2-6(4-14)8(10)11/h6,8H,2-5H2,1H3
InChIKeyMUSUVCDNYPGPCT-UHFFFAOYSA-N
MW249.29 g/mol
LogP1.78
Rot. Bonds4

About 5-[3-(difluoromethyl)pyrrolidin-1-yl]-3-(methoxymethyl)-1,2,4-thiadiazole

5-[3-(difluoromethyl)pyrrolidin-1-yl]-3-(methoxymethyl)-1,2,4-thiadiazole (PubChem CID 166603001) has the molecular formula C9H13F2N3OS and a molecular weight of 249.29 g/mol. Its IUPAC name is 5-[3-(difluoromethyl)pyrrolidin-1-yl]-3-(methoxymethyl)-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-[3-(difluoromethyl)pyrrolidin-1-yl]-3-(methoxymethyl)-1,2,4-thiadiazole
PubChem CID166603001
Molecular FormulaC9H13F2N3OS
Molecular Weight249.29 g/mol
Exact Mass249.07
IUPAC Name5-[3-(difluoromethyl)pyrrolidin-1-yl]-3-(methoxymethyl)-1,2,4-thiadiazole
SMILESCOCc1nsc(N2CCC(C(F)F)C2)n1
InChIInChI=1S/C9H13F2N3OS/c1-15-5-7-12-9(16-13-7)14-3-2-6(4-14)8(10)11/h6,8H,2-5H2,1H3
InChIKeyMUSUVCDNYPGPCT-UHFFFAOYSA-N
XLogP1.78
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(difluoromethyl)pyrrolidin-1-yl]-3-(methoxymethyl)-1,2,4-thiadiazole?
The IUPAC name of 5-[3-(difluoromethyl)pyrrolidin-1-yl]-3-(methoxymethyl)-1,2,4-thiadiazole (CID 166603001) is 5-[3-(difluoromethyl)pyrrolidin-1-yl]-3-(methoxymethyl)-1,2,4-thiadiazole.
What is the SMILES notation for 5-[3-(difluoromethyl)pyrrolidin-1-yl]-3-(methoxymethyl)-1,2,4-thiadiazole?
The canonical SMILES for 5-[3-(difluoromethyl)pyrrolidin-1-yl]-3-(methoxymethyl)-1,2,4-thiadiazole is COCc1nsc(N2CCC(C(F)F)C2)n1.
What is the InChIKey of 5-[3-(difluoromethyl)pyrrolidin-1-yl]-3-(methoxymethyl)-1,2,4-thiadiazole?
The InChIKey is MUSUVCDNYPGPCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F2N3OS/c1-15-5-7-12-9(16-13-7)14-3-2-6(4-14)8(10)11/h6,8H,2-5H2,1H3.
What are the key properties of 5-[3-(difluoromethyl)pyrrolidin-1-yl]-3-(methoxymethyl)-1,2,4-thiadiazole?
5-[3-(difluoromethyl)pyrrolidin-1-yl]-3-(methoxymethyl)-1,2,4-thiadiazole has a molecular weight of 249.29 g/mol, XLogP of 1.78, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(difluoromethyl)pyrrolidin-1-yl]-3-(methoxymethyl)-1,2,4-thiadiazole is sourced from PubChem (CID 166603001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).