5-[4-(2,2-difluoroethyl)-1,4-diazepan-1-yl]-3-ethyl-1,2,4-thiadiazole

C11H18F2N4S — CID 133328731

IUPAC5-[4-(2,2-difluoroethyl)-1,4-diazepan-1-yl]-3-ethyl-1,2,4-thiadiazole
SMILESCCc1nsc(N2CCCN(CC(F)F)CC2)n1
InChIInChI=1S/C11H18F2N4S/c1-2-10-14-11(18-15-10)17-5-3-4-16(6-7-17)8-9(12)13/h9H,2-8H2,1H3
InChIKeyMOTGTYIAFVZHHM-UHFFFAOYSA-N
MW276.36 g/mol
LogP1.88
Rot. Bonds4

About 5-[4-(2,2-difluoroethyl)-1,4-diazepan-1-yl]-3-ethyl-1,2,4-thiadiazole

5-[4-(2,2-difluoroethyl)-1,4-diazepan-1-yl]-3-ethyl-1,2,4-thiadiazole (PubChem CID 133328731) has the molecular formula C11H18F2N4S and a molecular weight of 276.36 g/mol. Its IUPAC name is 5-[4-(2,2-difluoroethyl)-1,4-diazepan-1-yl]-3-ethyl-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-[4-(2,2-difluoroethyl)-1,4-diazepan-1-yl]-3-ethyl-1,2,4-thiadiazole
PubChem CID133328731
Molecular FormulaC11H18F2N4S
Molecular Weight276.36 g/mol
Exact Mass276.12
IUPAC Name5-[4-(2,2-difluoroethyl)-1,4-diazepan-1-yl]-3-ethyl-1,2,4-thiadiazole
SMILESCCc1nsc(N2CCCN(CC(F)F)CC2)n1
InChIInChI=1S/C11H18F2N4S/c1-2-10-14-11(18-15-10)17-5-3-4-16(6-7-17)8-9(12)13/h9H,2-8H2,1H3
InChIKeyMOTGTYIAFVZHHM-UHFFFAOYSA-N
XLogP1.88
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(2,2-difluoroethyl)-1,4-diazepan-1-yl]-3-ethyl-1,2,4-thiadiazole?
The IUPAC name of 5-[4-(2,2-difluoroethyl)-1,4-diazepan-1-yl]-3-ethyl-1,2,4-thiadiazole (CID 133328731) is 5-[4-(2,2-difluoroethyl)-1,4-diazepan-1-yl]-3-ethyl-1,2,4-thiadiazole.
What is the SMILES notation for 5-[4-(2,2-difluoroethyl)-1,4-diazepan-1-yl]-3-ethyl-1,2,4-thiadiazole?
The canonical SMILES for 5-[4-(2,2-difluoroethyl)-1,4-diazepan-1-yl]-3-ethyl-1,2,4-thiadiazole is CCc1nsc(N2CCCN(CC(F)F)CC2)n1.
What is the InChIKey of 5-[4-(2,2-difluoroethyl)-1,4-diazepan-1-yl]-3-ethyl-1,2,4-thiadiazole?
The InChIKey is MOTGTYIAFVZHHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F2N4S/c1-2-10-14-11(18-15-10)17-5-3-4-16(6-7-17)8-9(12)13/h9H,2-8H2,1H3.
What are the key properties of 5-[4-(2,2-difluoroethyl)-1,4-diazepan-1-yl]-3-ethyl-1,2,4-thiadiazole?
5-[4-(2,2-difluoroethyl)-1,4-diazepan-1-yl]-3-ethyl-1,2,4-thiadiazole has a molecular weight of 276.36 g/mol, XLogP of 1.88, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2,2-difluoroethyl)-1,4-diazepan-1-yl]-3-ethyl-1,2,4-thiadiazole is sourced from PubChem (CID 133328731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).