(2S)-1-[(4R)-4-[4-(2,2-difluoroethyl)piperazine-1-carbonyl]-1,3-thiazolidin-3-yl]-2-methylbutan-1-one

C15H25F2N3O2S — CID 95292512

IUPAC(2S)-1-[(4R)-4-[4-(2,2-difluoroethyl)piperazine-1-carbonyl]-1,3-thiazolidin-3-yl]-2-methylbutan-1-one
SMILESCC[C@H](C)C(=O)N1CSC[C@H]1C(=O)N1CCN(CC(F)F)CC1
InChIInChI=1S/C15H25F2N3O2S/c1-3-11(2)14(21)20-10-23-9-12(20)15(22)19-6-4-18(5-7-19)8-13(16)17/h11-13H,3-10H2,1-2H3/t11-,12-/m0/s1
InChIKeyMFLXNXRXMURUJX-RYUDHWBXSA-N
MW349.45 g/mol
LogP1.34
Rot. Bonds5

About (2S)-1-[(4R)-4-[4-(2,2-difluoroethyl)piperazine-1-carbonyl]-1,3-thiazolidin-3-yl]-2-methylbutan-1-one

(2S)-1-[(4R)-4-[4-(2,2-difluoroethyl)piperazine-1-carbonyl]-1,3-thiazolidin-3-yl]-2-methylbutan-1-one (PubChem CID 95292512) has the molecular formula C15H25F2N3O2S and a molecular weight of 349.45 g/mol. Its IUPAC name is (2S)-1-[(4R)-4-[4-(2,2-difluoroethyl)piperazine-1-carbonyl]-1,3-thiazolidin-3-yl]-2-methylbutan-1-one.

Molecular Properties

Compound Name(2S)-1-[(4R)-4-[4-(2,2-difluoroethyl)piperazine-1-carbonyl]-1,3-thiazolidin-3-yl]-2-methylbutan-1-one
PubChem CID95292512
Molecular FormulaC15H25F2N3O2S
Molecular Weight349.45 g/mol
Exact Mass349.16
IUPAC Name(2S)-1-[(4R)-4-[4-(2,2-difluoroethyl)piperazine-1-carbonyl]-1,3-thiazolidin-3-yl]-2-methylbutan-1-one
SMILESCC[C@H](C)C(=O)N1CSC[C@H]1C(=O)N1CCN(CC(F)F)CC1
InChIInChI=1S/C15H25F2N3O2S/c1-3-11(2)14(21)20-10-23-9-12(20)15(22)19-6-4-18(5-7-19)8-13(16)17/h11-13H,3-10H2,1-2H3/t11-,12-/m0/s1
InChIKeyMFLXNXRXMURUJX-RYUDHWBXSA-N
XLogP1.34
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.45
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2,2-dimethylpropanoyl)-N-methyl-N-(3,3,3-trifluoropropyl)-1,3-thiazolidine-4-carboxamide
CID 56826360
N-ethyl-3-(2-fluoroacetyl)-N,5,5-trimethyl-1,3-thiazolidine-4-carboxamide
CID 23396551
1-[4-[4-(2,2-Difluoroethyl)piperazine-1-carbonyl]-1,3-thiazolidin-3-yl]-2-methylbutan-1-one
CID 53572598
Cyclobutyl-[4-[4-(2,2-difluoroethyl)piperazine-1-carbonyl]-1,3-thiazolidin-3-yl]methanone
CID 53575213
3-(2-Methylthiomorpholin-4-yl)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
CID 56787375
N-(3-methylbutyl)-3-(3,3,3-trifluoropropanoyl)-1,3-thiazolidine-4-carboxamide
CID 71876683
3-(2,2-difluoro-3-methylcyclopropanecarbonyl)-N,N-diethyl-1,3-thiazolidine-4-carboxamide
CID 75478220
(2R)-1-[(4S)-4-[4-(2,2-difluoroethyl)piperazine-1-carbonyl]-1,3-thiazolidin-3-yl]-2-methylbutan-1-one
CID 95292509
(2S)-1-[(4S)-4-[4-(2,2-difluoroethyl)piperazine-1-carbonyl]-1,3-thiazolidin-3-yl]-2-methylbutan-1-one
CID 95292510
(2R)-1-[(4R)-4-[4-(2,2-difluoroethyl)piperazine-1-carbonyl]-1,3-thiazolidin-3-yl]-2-methylbutan-1-one
CID 95292511
cyclobutyl-[(4S)-4-[4-(2,2-difluoroethyl)piperazine-1-carbonyl]-1,3-thiazolidin-3-yl]methanone
CID 95294810
cyclobutyl-[(4R)-4-[4-(2,2-difluoroethyl)piperazine-1-carbonyl]-1,3-thiazolidin-3-yl]methanone
CID 95294811

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(4R)-4-[4-(2,2-difluoroethyl)piperazine-1-carbonyl]-1,3-thiazolidin-3-yl]-2-methylbutan-1-one?
The IUPAC name of (2S)-1-[(4R)-4-[4-(2,2-difluoroethyl)piperazine-1-carbonyl]-1,3-thiazolidin-3-yl]-2-methylbutan-1-one (CID 95292512) is (2S)-1-[(4R)-4-[4-(2,2-difluoroethyl)piperazine-1-carbonyl]-1,3-thiazolidin-3-yl]-2-methylbutan-1-one.
What is the SMILES notation for (2S)-1-[(4R)-4-[4-(2,2-difluoroethyl)piperazine-1-carbonyl]-1,3-thiazolidin-3-yl]-2-methylbutan-1-one?
The canonical SMILES for (2S)-1-[(4R)-4-[4-(2,2-difluoroethyl)piperazine-1-carbonyl]-1,3-thiazolidin-3-yl]-2-methylbutan-1-one is CC[C@H](C)C(=O)N1CSC[C@H]1C(=O)N1CCN(CC(F)F)CC1.
What is the InChIKey of (2S)-1-[(4R)-4-[4-(2,2-difluoroethyl)piperazine-1-carbonyl]-1,3-thiazolidin-3-yl]-2-methylbutan-1-one?
The InChIKey is MFLXNXRXMURUJX-RYUDHWBXSA-N. The full InChI is InChI=1S/C15H25F2N3O2S/c1-3-11(2)14(21)20-10-23-9-12(20)15(22)19-6-4-18(5-7-19)8-13(16)17/h11-13H,3-10H2,1-2H3/t11-,12-/m0/s1.
What are the key properties of (2S)-1-[(4R)-4-[4-(2,2-difluoroethyl)piperazine-1-carbonyl]-1,3-thiazolidin-3-yl]-2-methylbutan-1-one?
(2S)-1-[(4R)-4-[4-(2,2-difluoroethyl)piperazine-1-carbonyl]-1,3-thiazolidin-3-yl]-2-methylbutan-1-one has a molecular weight of 349.45 g/mol, XLogP of 1.34, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(4R)-4-[4-(2,2-difluoroethyl)piperazine-1-carbonyl]-1,3-thiazolidin-3-yl]-2-methylbutan-1-one is sourced from PubChem (CID 95292512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).