(5R)-5-methyl-2-[4-[2-(2,2,3,3-tetrafluoropropoxy)ethyl]piperazin-1-yl]-4,5-dihydro-1,3-thiazole

C13H21F4N3OS — CID 99828848

IUPAC(5R)-5-methyl-2-[4-[2-(2,2,3,3-tetrafluoropropoxy)ethyl]piperazin-1-yl]-4,5-dihydro-1,3-thiazole
SMILESC[C@@H]1CN=C(N2CCN(CCOCC(F)(F)C(F)F)CC2)S1
InChIInChI=1S/C13H21F4N3OS/c1-10-8-18-12(22-10)20-4-2-19(3-5-20)6-7-21-9-13(16,17)11(14)15/h10-11H,2-9H2,1H3/t10-/m1/s1
InChIKeyPGWWVPPDGIHNIH-SNVBAGLBSA-N
MW343.39 g/mol
LogP2.01
Rot. Bonds6

About (5R)-5-methyl-2-[4-[2-(2,2,3,3-tetrafluoropropoxy)ethyl]piperazin-1-yl]-4,5-dihydro-1,3-thiazole

(5R)-5-methyl-2-[4-[2-(2,2,3,3-tetrafluoropropoxy)ethyl]piperazin-1-yl]-4,5-dihydro-1,3-thiazole (PubChem CID 99828848) has the molecular formula C13H21F4N3OS and a molecular weight of 343.39 g/mol. Its IUPAC name is (5R)-5-methyl-2-[4-[2-(2,2,3,3-tetrafluoropropoxy)ethyl]piperazin-1-yl]-4,5-dihydro-1,3-thiazole.

Molecular Properties

Compound Name(5R)-5-methyl-2-[4-[2-(2,2,3,3-tetrafluoropropoxy)ethyl]piperazin-1-yl]-4,5-dihydro-1,3-thiazole
PubChem CID99828848
Molecular FormulaC13H21F4N3OS
Molecular Weight343.39 g/mol
Exact Mass343.13
IUPAC Name(5R)-5-methyl-2-[4-[2-(2,2,3,3-tetrafluoropropoxy)ethyl]piperazin-1-yl]-4,5-dihydro-1,3-thiazole
SMILESC[C@@H]1CN=C(N2CCN(CCOCC(F)(F)C(F)F)CC2)S1
InChIInChI=1S/C13H21F4N3OS/c1-10-8-18-12(22-10)20-4-2-19(3-5-20)6-7-21-9-13(16,17)11(14)15/h10-11H,2-9H2,1H3/t10-/m1/s1
InChIKeyPGWWVPPDGIHNIH-SNVBAGLBSA-N
XLogP2.01
TPSA28.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

5-methyl-2-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]-4,5-dihydro-1,3-thiazole
CID 75377123
(5S)-5-methyl-2-[4-(5-pyrazol-1-ylpentyl)piperazin-1-yl]-4,5-dihydro-1,3-thiazole
CID 96558661
4-methyl-3-[2-[4-(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)piperazin-1-yl]ethyl]-1,3-thiazol-2-one
CID 71976345
(2R)-1-[4-[(5R)-5-methyl-4,5-dihydro-1,3-thiazol-2-yl]piperazin-1-yl]-3-pyrazol-1-ylpropan-2-ol
CID 96558635
1-[4-(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)piperazin-1-yl]-3-(4-methylpyrazol-1-yl)propan-1-one
CID 71986153
4-chloro-5-methyl-1-[2-(2,2,3,3-tetrafluoropropoxy)ethyl]pyrazole
CID 99827721
(3aS,7aS)-2-[2-(2,2,3,3-tetrafluoropropoxy)ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 99858229
2-[2-(2,2,3,3-tetrafluoropropoxy)ethoxy]ethanol
CID 97109325
(7aS)-2-[2-(2,2,3,3-tetrafluoropropoxy)ethyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
CID 99858231
6-methyl-2-[2-(2,2,3,3-tetrafluoropropoxy)ethyl]pyridazin-3-one
CID 86818472
1-(2,3-dimethylpyrrolidin-1-yl)-3-(2,2,3,3-tetrafluoropropoxy)propan-1-one
CID 91652691
2-[4-[2-(2,2,2-trifluoroethoxy)ethyl]piperazin-1-yl]pyridin-3-amine
CID 61490854

Frequently Asked Questions

What is the IUPAC name of (5R)-5-methyl-2-[4-[2-(2,2,3,3-tetrafluoropropoxy)ethyl]piperazin-1-yl]-4,5-dihydro-1,3-thiazole?
The IUPAC name of (5R)-5-methyl-2-[4-[2-(2,2,3,3-tetrafluoropropoxy)ethyl]piperazin-1-yl]-4,5-dihydro-1,3-thiazole (CID 99828848) is (5R)-5-methyl-2-[4-[2-(2,2,3,3-tetrafluoropropoxy)ethyl]piperazin-1-yl]-4,5-dihydro-1,3-thiazole.
What is the SMILES notation for (5R)-5-methyl-2-[4-[2-(2,2,3,3-tetrafluoropropoxy)ethyl]piperazin-1-yl]-4,5-dihydro-1,3-thiazole?
The canonical SMILES for (5R)-5-methyl-2-[4-[2-(2,2,3,3-tetrafluoropropoxy)ethyl]piperazin-1-yl]-4,5-dihydro-1,3-thiazole is C[C@@H]1CN=C(N2CCN(CCOCC(F)(F)C(F)F)CC2)S1.
What is the InChIKey of (5R)-5-methyl-2-[4-[2-(2,2,3,3-tetrafluoropropoxy)ethyl]piperazin-1-yl]-4,5-dihydro-1,3-thiazole?
The InChIKey is PGWWVPPDGIHNIH-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H21F4N3OS/c1-10-8-18-12(22-10)20-4-2-19(3-5-20)6-7-21-9-13(16,17)11(14)15/h10-11H,2-9H2,1H3/t10-/m1/s1.
What are the key properties of (5R)-5-methyl-2-[4-[2-(2,2,3,3-tetrafluoropropoxy)ethyl]piperazin-1-yl]-4,5-dihydro-1,3-thiazole?
(5R)-5-methyl-2-[4-[2-(2,2,3,3-tetrafluoropropoxy)ethyl]piperazin-1-yl]-4,5-dihydro-1,3-thiazole has a molecular weight of 343.39 g/mol, XLogP of 2.01, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-methyl-2-[4-[2-(2,2,3,3-tetrafluoropropoxy)ethyl]piperazin-1-yl]-4,5-dihydro-1,3-thiazole is sourced from PubChem (CID 99828848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).