ethane;1-(2-fluoro-5-hydroxysulfanylphenyl)-4-[(4-propan-2-ylpiperidin-1-yl)methyl]piperidine;hydrate

C22H39FN2O2S — CID 178004691

IUPACethane;1-(2-fluoro-5-hydroxysulfanylphenyl)-4-[(4-propan-2-ylpiperidin-1-yl)methyl]piperidine;hydrate
SMILESCC.CC(C)C1CCN(CC2CCN(c3cc(SO)ccc3F)CC2)CC1.O
InChIInChI=1S/C20H31FN2OS.C2H6.H2O/c1-15(2)17-7-9-22(10-8-17)14-16-5-11-23(12-6-16)20-13-18(25-24)3-4-19(20)21;1-2;/h3-4,13,15-17,24H,5-12,14H2,1-2H3;1-2H3;1H2
InChIKeyXGVKSURUASVAKB-UHFFFAOYSA-N
MW414.63 g/mol
LogP5.18
Rot. Bonds5

About ethane;1-(2-fluoro-5-hydroxysulfanylphenyl)-4-[(4-propan-2-ylpiperidin-1-yl)methyl]piperidine;hydrate

ethane;1-(2-fluoro-5-hydroxysulfanylphenyl)-4-[(4-propan-2-ylpiperidin-1-yl)methyl]piperidine;hydrate (PubChem CID 178004691) has the molecular formula C22H39FN2O2S and a molecular weight of 414.63 g/mol. Its IUPAC name is ethane;1-(2-fluoro-5-hydroxysulfanylphenyl)-4-[(4-propan-2-ylpiperidin-1-yl)methyl]piperidine;hydrate.

Molecular Properties

Compound Nameethane;1-(2-fluoro-5-hydroxysulfanylphenyl)-4-[(4-propan-2-ylpiperidin-1-yl)methyl]piperidine;hydrate
PubChem CID178004691
Molecular FormulaC22H39FN2O2S
Molecular Weight414.63 g/mol
Exact Mass414.27
IUPAC Nameethane;1-(2-fluoro-5-hydroxysulfanylphenyl)-4-[(4-propan-2-ylpiperidin-1-yl)methyl]piperidine;hydrate
SMILESCC.CC(C)C1CCN(CC2CCN(c3cc(SO)ccc3F)CC2)CC1.O
InChIInChI=1S/C20H31FN2OS.C2H6.H2O/c1-15(2)17-7-9-22(10-8-17)14-16-5-11-23(12-6-16)20-13-18(25-24)3-4-19(20)21;1-2;/h3-4,13,15-17,24H,5-12,14H2,1-2H3;1-2H3;1H2
InChIKeyXGVKSURUASVAKB-UHFFFAOYSA-N
XLogP5.18
TPSA58.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.63
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethane;1-(2-fluoro-5-hydroxysulfanylphenyl)-4-[(4-propan-2-ylpiperidin-1-yl)methyl]piperidine;hydrate with MolForge

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Related Compounds

1-(3-fluoro-5-propan-2-ylsulfanylphenyl)-4-[(4-propan-2-ylpiperidin-1-yl)methyl]piperidine
CID 178004896
4-ethyl-1-[[1-[5-ethylsulfanyl-2-(trifluoromethyl)phenyl]piperidin-4-yl]methyl]piperidine;methanol
CID 178004572
1-(cyclobutylmethyl)-4-propan-2-ylpiperidine;ethane
CID 170608342
1-(cyclopentylmethyl)-4-propan-2-ylpiperidine
CID 142532061
ethane;methane;3-[4-[(4-propan-2-ylpiperidin-1-yl)methyl]piperidin-1-yl]benzenesulfinate
CID 178004799
N-[[3-fluoro-4-(4-propan-2-ylpiperidin-1-yl)phenyl]methyl]ethanamine
CID 103499514
(1R)-1-[2-[4-(cyclopropylmethyl)piperazin-1-yl]-6-fluorophenyl]ethanol
CID 63371168
(1S)-1-[2-[4-(cyclopropylmethyl)piperazin-1-yl]-6-fluorophenyl]ethanol
CID 78940212
ethane;1-ethyl-4-[(3-propan-2-ylpyrrolidin-1-yl)methyl]piperidine
CID 178154612
1-propan-2-yl-4-[(1-propan-2-ylpiperidin-4-yl)methyl]piperazine;1-propan-2-yl-4-[(4-propan-2-ylpiperidin-1-yl)methyl]piperidine
CID 167695333
(1R)-1-[2-[4-(cyclopropylmethyl)piperazin-1-yl]phenyl]propan-1-ol
CID 103959883
5-chloro-2-(4-propan-2-ylpiperidin-1-yl)benzenecarbothioamide
CID 103495712

Frequently Asked Questions

What is the IUPAC name of ethane;1-(2-fluoro-5-hydroxysulfanylphenyl)-4-[(4-propan-2-ylpiperidin-1-yl)methyl]piperidine;hydrate?
The IUPAC name of ethane;1-(2-fluoro-5-hydroxysulfanylphenyl)-4-[(4-propan-2-ylpiperidin-1-yl)methyl]piperidine;hydrate (CID 178004691) is ethane;1-(2-fluoro-5-hydroxysulfanylphenyl)-4-[(4-propan-2-ylpiperidin-1-yl)methyl]piperidine;hydrate.
What is the SMILES notation for ethane;1-(2-fluoro-5-hydroxysulfanylphenyl)-4-[(4-propan-2-ylpiperidin-1-yl)methyl]piperidine;hydrate?
The canonical SMILES for ethane;1-(2-fluoro-5-hydroxysulfanylphenyl)-4-[(4-propan-2-ylpiperidin-1-yl)methyl]piperidine;hydrate is CC.CC(C)C1CCN(CC2CCN(c3cc(SO)ccc3F)CC2)CC1.O.
What is the InChIKey of ethane;1-(2-fluoro-5-hydroxysulfanylphenyl)-4-[(4-propan-2-ylpiperidin-1-yl)methyl]piperidine;hydrate?
The InChIKey is XGVKSURUASVAKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31FN2OS.C2H6.H2O/c1-15(2)17-7-9-22(10-8-17)14-16-5-11-23(12-6-16)20-13-18(25-24)3-4-19(20)21;1-2;/h3-4,13,15-17,24H,5-12,14H2,1-2H3;1-2H3;1H2.
What are the key properties of ethane;1-(2-fluoro-5-hydroxysulfanylphenyl)-4-[(4-propan-2-ylpiperidin-1-yl)methyl]piperidine;hydrate?
ethane;1-(2-fluoro-5-hydroxysulfanylphenyl)-4-[(4-propan-2-ylpiperidin-1-yl)methyl]piperidine;hydrate has a molecular weight of 414.63 g/mol, XLogP of 5.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-(2-fluoro-5-hydroxysulfanylphenyl)-4-[(4-propan-2-ylpiperidin-1-yl)methyl]piperidine;hydrate is sourced from PubChem (CID 178004691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).