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

C12H17F2N3O2S — CID 126834569

IUPAC[4-(2,2-difluoro-3-hydroxypropyl)piperazin-1-yl]-(5-methyl-1,2-thiazol-3-yl)methanone
SMILESCc1cc(C(=O)N2CCN(CC(F)(F)CO)CC2)ns1
InChIInChI=1S/C12H17F2N3O2S/c1-9-6-10(15-20-9)11(19)17-4-2-16(3-5-17)7-12(13,14)8-18/h6,18H,2-5,7-8H2,1H3
InChIKeyUUNNEAKDZVJIPV-UHFFFAOYSA-N
MW305.35 g/mol
LogP0.84
Rot. Bonds4

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

[4-(2,2-difluoro-3-hydroxypropyl)piperazin-1-yl]-(5-methyl-1,2-thiazol-3-yl)methanone (PubChem CID 126834569) has the molecular formula C12H17F2N3O2S and a molecular weight of 305.35 g/mol. Its IUPAC name is [4-(2,2-difluoro-3-hydroxypropyl)piperazin-1-yl]-(5-methyl-1,2-thiazol-3-yl)methanone.

Molecular Properties

Compound Name[4-(2,2-difluoro-3-hydroxypropyl)piperazin-1-yl]-(5-methyl-1,2-thiazol-3-yl)methanone
PubChem CID126834569
Molecular FormulaC12H17F2N3O2S
Molecular Weight305.35 g/mol
Exact Mass305.10
IUPAC Name[4-(2,2-difluoro-3-hydroxypropyl)piperazin-1-yl]-(5-methyl-1,2-thiazol-3-yl)methanone
SMILESCc1cc(C(=O)N2CCN(CC(F)(F)CO)CC2)ns1
InChIInChI=1S/C12H17F2N3O2S/c1-9-6-10(15-20-9)11(19)17-4-2-16(3-5-17)7-12(13,14)8-18/h6,18H,2-5,7-8H2,1H3
InChIKeyUUNNEAKDZVJIPV-UHFFFAOYSA-N
XLogP0.84
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.35
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(2,2-difluoro-3-hydroxypropyl)piperazin-1-yl]-(5-methyl-1,2-thiazol-3-yl)methanone?
The IUPAC name of [4-(2,2-difluoro-3-hydroxypropyl)piperazin-1-yl]-(5-methyl-1,2-thiazol-3-yl)methanone (CID 126834569) is [4-(2,2-difluoro-3-hydroxypropyl)piperazin-1-yl]-(5-methyl-1,2-thiazol-3-yl)methanone.
What is the SMILES notation for [4-(2,2-difluoro-3-hydroxypropyl)piperazin-1-yl]-(5-methyl-1,2-thiazol-3-yl)methanone?
The canonical SMILES for [4-(2,2-difluoro-3-hydroxypropyl)piperazin-1-yl]-(5-methyl-1,2-thiazol-3-yl)methanone is Cc1cc(C(=O)N2CCN(CC(F)(F)CO)CC2)ns1.
What is the InChIKey of [4-(2,2-difluoro-3-hydroxypropyl)piperazin-1-yl]-(5-methyl-1,2-thiazol-3-yl)methanone?
The InChIKey is UUNNEAKDZVJIPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2N3O2S/c1-9-6-10(15-20-9)11(19)17-4-2-16(3-5-17)7-12(13,14)8-18/h6,18H,2-5,7-8H2,1H3.
What are the key properties of [4-(2,2-difluoro-3-hydroxypropyl)piperazin-1-yl]-(5-methyl-1,2-thiazol-3-yl)methanone?
[4-(2,2-difluoro-3-hydroxypropyl)piperazin-1-yl]-(5-methyl-1,2-thiazol-3-yl)methanone has a molecular weight of 305.35 g/mol, XLogP of 0.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,2-difluoro-3-hydroxypropyl)piperazin-1-yl]-(5-methyl-1,2-thiazol-3-yl)methanone is sourced from PubChem (CID 126834569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).