3-cyclopropyl-5-[(3S)-4-(2,2-difluoroethyl)-3-ethylpiperazin-1-yl]-1,2,4-thiadiazole

C13H20F2N4S — CID 97330539

IUPAC3-cyclopropyl-5-[(3S)-4-(2,2-difluoroethyl)-3-ethylpiperazin-1-yl]-1,2,4-thiadiazole
SMILESCC[C@H]1CN(c2nc(C3CC3)ns2)CCN1CC(F)F
InChIInChI=1S/C13H20F2N4S/c1-2-10-7-19(6-5-18(10)8-11(14)15)13-16-12(17-20-13)9-3-4-9/h9-11H,2-8H2,1H3/t10-/m0/s1
InChIKeyJMJWVIGVLHFMOF-JTQLQIEISA-N
MW302.39 g/mol
LogP2.58
Rot. Bonds5

About 3-cyclopropyl-5-[(3S)-4-(2,2-difluoroethyl)-3-ethylpiperazin-1-yl]-1,2,4-thiadiazole

3-cyclopropyl-5-[(3S)-4-(2,2-difluoroethyl)-3-ethylpiperazin-1-yl]-1,2,4-thiadiazole (PubChem CID 97330539) has the molecular formula C13H20F2N4S and a molecular weight of 302.39 g/mol. Its IUPAC name is 3-cyclopropyl-5-[(3S)-4-(2,2-difluoroethyl)-3-ethylpiperazin-1-yl]-1,2,4-thiadiazole.

Molecular Properties

Compound Name3-cyclopropyl-5-[(3S)-4-(2,2-difluoroethyl)-3-ethylpiperazin-1-yl]-1,2,4-thiadiazole
PubChem CID97330539
Molecular FormulaC13H20F2N4S
Molecular Weight302.39 g/mol
Exact Mass302.14
IUPAC Name3-cyclopropyl-5-[(3S)-4-(2,2-difluoroethyl)-3-ethylpiperazin-1-yl]-1,2,4-thiadiazole
SMILESCC[C@H]1CN(c2nc(C3CC3)ns2)CCN1CC(F)F
InChIInChI=1S/C13H20F2N4S/c1-2-10-7-19(6-5-18(10)8-11(14)15)13-16-12(17-20-13)9-3-4-9/h9-11H,2-8H2,1H3/t10-/m0/s1
InChIKeyJMJWVIGVLHFMOF-JTQLQIEISA-N
XLogP2.58
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.39
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-5-[(3S)-4-(2,2-difluoroethyl)-3-ethylpiperazin-1-yl]-1,2,4-thiadiazole?
The IUPAC name of 3-cyclopropyl-5-[(3S)-4-(2,2-difluoroethyl)-3-ethylpiperazin-1-yl]-1,2,4-thiadiazole (CID 97330539) is 3-cyclopropyl-5-[(3S)-4-(2,2-difluoroethyl)-3-ethylpiperazin-1-yl]-1,2,4-thiadiazole.
What is the SMILES notation for 3-cyclopropyl-5-[(3S)-4-(2,2-difluoroethyl)-3-ethylpiperazin-1-yl]-1,2,4-thiadiazole?
The canonical SMILES for 3-cyclopropyl-5-[(3S)-4-(2,2-difluoroethyl)-3-ethylpiperazin-1-yl]-1,2,4-thiadiazole is CC[C@H]1CN(c2nc(C3CC3)ns2)CCN1CC(F)F.
What is the InChIKey of 3-cyclopropyl-5-[(3S)-4-(2,2-difluoroethyl)-3-ethylpiperazin-1-yl]-1,2,4-thiadiazole?
The InChIKey is JMJWVIGVLHFMOF-JTQLQIEISA-N. The full InChI is InChI=1S/C13H20F2N4S/c1-2-10-7-19(6-5-18(10)8-11(14)15)13-16-12(17-20-13)9-3-4-9/h9-11H,2-8H2,1H3/t10-/m0/s1.
What are the key properties of 3-cyclopropyl-5-[(3S)-4-(2,2-difluoroethyl)-3-ethylpiperazin-1-yl]-1,2,4-thiadiazole?
3-cyclopropyl-5-[(3S)-4-(2,2-difluoroethyl)-3-ethylpiperazin-1-yl]-1,2,4-thiadiazole has a molecular weight of 302.39 g/mol, XLogP of 2.58, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-5-[(3S)-4-(2,2-difluoroethyl)-3-ethylpiperazin-1-yl]-1,2,4-thiadiazole is sourced from PubChem (CID 97330539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).