[4-(2,2-difluoro-3-hydroxypropyl)piperazin-1-yl]-(3-methyl-1,2,4-thiadiazol-5-yl)methanone

C11H16F2N4O2S — CID 138021038

IUPAC[4-(2,2-difluoro-3-hydroxypropyl)piperazin-1-yl]-(3-methyl-1,2,4-thiadiazol-5-yl)methanone
SMILESCc1nsc(C(=O)N2CCN(CC(F)(F)CO)CC2)n1
InChIInChI=1S/C11H16F2N4O2S/c1-8-14-9(20-15-8)10(19)17-4-2-16(3-5-17)6-11(12,13)7-18/h18H,2-7H2,1H3
InChIKeyUXIUPXBAKUBSLU-UHFFFAOYSA-N
MW306.34 g/mol
LogP0.23
Rot. Bonds4

About [4-(2,2-difluoro-3-hydroxypropyl)piperazin-1-yl]-(3-methyl-1,2,4-thiadiazol-5-yl)methanone

[4-(2,2-difluoro-3-hydroxypropyl)piperazin-1-yl]-(3-methyl-1,2,4-thiadiazol-5-yl)methanone (PubChem CID 138021038) has the molecular formula C11H16F2N4O2S and a molecular weight of 306.34 g/mol. Its IUPAC name is [4-(2,2-difluoro-3-hydroxypropyl)piperazin-1-yl]-(3-methyl-1,2,4-thiadiazol-5-yl)methanone.

Molecular Properties

Compound Name[4-(2,2-difluoro-3-hydroxypropyl)piperazin-1-yl]-(3-methyl-1,2,4-thiadiazol-5-yl)methanone
PubChem CID138021038
Molecular FormulaC11H16F2N4O2S
Molecular Weight306.34 g/mol
Exact Mass306.10
IUPAC Name[4-(2,2-difluoro-3-hydroxypropyl)piperazin-1-yl]-(3-methyl-1,2,4-thiadiazol-5-yl)methanone
SMILESCc1nsc(C(=O)N2CCN(CC(F)(F)CO)CC2)n1
InChIInChI=1S/C11H16F2N4O2S/c1-8-14-9(20-15-8)10(19)17-4-2-16(3-5-17)6-11(12,13)7-18/h18H,2-7H2,1H3
InChIKeyUXIUPXBAKUBSLU-UHFFFAOYSA-N
XLogP0.23
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-(2,2-difluoro-3-hydroxypropyl)piperazin-1-yl]-(3-methyl-1,2,4-thiadiazol-5-yl)methanone?
The IUPAC name of [4-(2,2-difluoro-3-hydroxypropyl)piperazin-1-yl]-(3-methyl-1,2,4-thiadiazol-5-yl)methanone (CID 138021038) is [4-(2,2-difluoro-3-hydroxypropyl)piperazin-1-yl]-(3-methyl-1,2,4-thiadiazol-5-yl)methanone.
What is the SMILES notation for [4-(2,2-difluoro-3-hydroxypropyl)piperazin-1-yl]-(3-methyl-1,2,4-thiadiazol-5-yl)methanone?
The canonical SMILES for [4-(2,2-difluoro-3-hydroxypropyl)piperazin-1-yl]-(3-methyl-1,2,4-thiadiazol-5-yl)methanone is Cc1nsc(C(=O)N2CCN(CC(F)(F)CO)CC2)n1.
What is the InChIKey of [4-(2,2-difluoro-3-hydroxypropyl)piperazin-1-yl]-(3-methyl-1,2,4-thiadiazol-5-yl)methanone?
The InChIKey is UXIUPXBAKUBSLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F2N4O2S/c1-8-14-9(20-15-8)10(19)17-4-2-16(3-5-17)6-11(12,13)7-18/h18H,2-7H2,1H3.
What are the key properties of [4-(2,2-difluoro-3-hydroxypropyl)piperazin-1-yl]-(3-methyl-1,2,4-thiadiazol-5-yl)methanone?
[4-(2,2-difluoro-3-hydroxypropyl)piperazin-1-yl]-(3-methyl-1,2,4-thiadiazol-5-yl)methanone has a molecular weight of 306.34 g/mol, XLogP of 0.23, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,2-difluoro-3-hydroxypropyl)piperazin-1-yl]-(3-methyl-1,2,4-thiadiazol-5-yl)methanone is sourced from PubChem (CID 138021038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).