(4-fluoro-3-sulfanylphenyl)-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methanone

C15H21FN2O2S — CID 107030625

IUPAC(4-fluoro-3-sulfanylphenyl)-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methanone
SMILESCC(C)(O)CN1CCN(C(=O)c2ccc(F)c(S)c2)CC1
InChIInChI=1S/C15H21FN2O2S/c1-15(2,20)10-17-5-7-18(8-6-17)14(19)11-3-4-12(16)13(21)9-11/h3-4,9,20-21H,5-8,10H2,1-2H3
InChIKeyOZRLTFJXZGCILG-UHFFFAOYSA-N
MW312.41 g/mol
LogP1.64
Rot. Bonds3

About (4-fluoro-3-sulfanylphenyl)-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methanone

(4-fluoro-3-sulfanylphenyl)-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methanone (PubChem CID 107030625) has the molecular formula C15H21FN2O2S and a molecular weight of 312.41 g/mol. Its IUPAC name is (4-fluoro-3-sulfanylphenyl)-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-fluoro-3-sulfanylphenyl)-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methanone
PubChem CID107030625
Molecular FormulaC15H21FN2O2S
Molecular Weight312.41 g/mol
Exact Mass312.13
IUPAC Name(4-fluoro-3-sulfanylphenyl)-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methanone
SMILESCC(C)(O)CN1CCN(C(=O)c2ccc(F)c(S)c2)CC1
InChIInChI=1S/C15H21FN2O2S/c1-15(2,20)10-17-5-7-18(8-6-17)14(19)11-3-4-12(16)13(21)9-11/h3-4,9,20-21H,5-8,10H2,1-2H3
InChIKeyOZRLTFJXZGCILG-UHFFFAOYSA-N
XLogP1.64
TPSA43.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2-chloro-4-pyridinyl)-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methanone
CID 63657797
3-[4-(2-hydroxy-2-methylpropyl)piperazine-1-carbonyl]benzonitrile
CID 63656587
(4-fluoro-3-sulfanylphenyl)-[4-(1-hydroxyethyl)piperidin-1-yl]methanone
CID 107037232
[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-pyrimidin-5-ylmethanone
CID 104627474
(4-fluoro-3-sulfanylphenyl)-(4-propan-2-ylazepan-1-yl)methanone
CID 107030669
(3-amino-4-fluorophenyl)-(4-ethylpiperazin-1-yl)methanone
CID 39354170
[(2R,6S)-2,6-dimethylmorpholin-4-yl]-(4-fluoro-3-sulfanylphenyl)methanone
CID 107036472
2-[4-(4-fluoro-3-methylbenzoyl)piperazin-1-yl]acetic acid
CID 63209941
(3-bromo-4-fluorophenyl)-(4-ethylpiperazin-1-yl)methanone
CID 67385652
3-[4-(3,4-difluorobenzoyl)piperazin-1-yl]propanoic acid;hydrochloride
CID 154739595
(3-aminopyrrolidin-1-yl)-(4-fluoro-3-sulfanylphenyl)methanone
CID 107027839
(4-fluoro-3-sulfanylphenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone
CID 107028932

Frequently Asked Questions

What is the IUPAC name of (4-fluoro-3-sulfanylphenyl)-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methanone?
The IUPAC name of (4-fluoro-3-sulfanylphenyl)-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methanone (CID 107030625) is (4-fluoro-3-sulfanylphenyl)-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methanone.
What is the SMILES notation for (4-fluoro-3-sulfanylphenyl)-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methanone?
The canonical SMILES for (4-fluoro-3-sulfanylphenyl)-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methanone is CC(C)(O)CN1CCN(C(=O)c2ccc(F)c(S)c2)CC1.
What is the InChIKey of (4-fluoro-3-sulfanylphenyl)-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methanone?
The InChIKey is OZRLTFJXZGCILG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2O2S/c1-15(2,20)10-17-5-7-18(8-6-17)14(19)11-3-4-12(16)13(21)9-11/h3-4,9,20-21H,5-8,10H2,1-2H3.
What are the key properties of (4-fluoro-3-sulfanylphenyl)-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methanone?
(4-fluoro-3-sulfanylphenyl)-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methanone has a molecular weight of 312.41 g/mol, XLogP of 1.64, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluoro-3-sulfanylphenyl)-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methanone is sourced from PubChem (CID 107030625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).