molecular hydrogen;propan-2-yl 4-[3-(3-fluoro-4-methylsulfinylanilino)propyl]piperidine-1-carboxylate;hydrate

C19H33FN2O4S — CID 143388183

IUPACmolecular hydrogen;propan-2-yl 4-[3-(3-fluoro-4-methylsulfinylanilino)propyl]piperidine-1-carboxylate;hydrate
SMILESCC(C)OC(=O)N1CCC(CCCNc2ccc(S(C)=O)c(F)c2)CC1.O.[H][H]
InChIInChI=1S/C19H29FN2O3S.H2O.H2/c1-14(2)25-19(23)22-11-8-15(9-12-22)5-4-10-21-16-6-7-18(26(3)24)17(20)13-16;;/h6-7,13-15,21H,4-5,8-12H2,1-3H3;1H2;1H
InChIKeyCWGXLCHWPNBOQA-UHFFFAOYSA-N
MW404.55 g/mol
LogP3.43
Rot. Bonds7

About molecular hydrogen;propan-2-yl 4-[3-(3-fluoro-4-methylsulfinylanilino)propyl]piperidine-1-carboxylate;hydrate

molecular hydrogen;propan-2-yl 4-[3-(3-fluoro-4-methylsulfinylanilino)propyl]piperidine-1-carboxylate;hydrate (PubChem CID 143388183) has the molecular formula C19H33FN2O4S and a molecular weight of 404.55 g/mol. Its IUPAC name is molecular hydrogen;propan-2-yl 4-[3-(3-fluoro-4-methylsulfinylanilino)propyl]piperidine-1-carboxylate;hydrate.

Molecular Properties

Compound Namemolecular hydrogen;propan-2-yl 4-[3-(3-fluoro-4-methylsulfinylanilino)propyl]piperidine-1-carboxylate;hydrate
PubChem CID143388183
Molecular FormulaC19H33FN2O4S
Molecular Weight404.55 g/mol
Exact Mass404.21
IUPAC Namemolecular hydrogen;propan-2-yl 4-[3-(3-fluoro-4-methylsulfinylanilino)propyl]piperidine-1-carboxylate;hydrate
SMILESCC(C)OC(=O)N1CCC(CCCNc2ccc(S(C)=O)c(F)c2)CC1.O.[H][H]
InChIInChI=1S/C19H29FN2O3S.H2O.H2/c1-14(2)25-19(23)22-11-8-15(9-12-22)5-4-10-21-16-6-7-18(26(3)24)17(20)13-16;;/h6-7,13-15,21H,4-5,8-12H2,1-3H3;1H2;1H
InChIKeyCWGXLCHWPNBOQA-UHFFFAOYSA-N
XLogP3.43
TPSA90.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.55
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[3-(3-fluoro-4-methylsulfinylphenoxy)propyl]piperidine-1-carboxylate
CID 59234126
tert-butyl 4-[3-(4-carbonocyanidoyl-3-fluoroanilino)propyl]piperidine-1-carboxylate
CID 89383954
4-[4-(4-methylsulfinylanilino)butyl]piperidine-1-carboxylic acid
CID 141164995
ethane;propan-2-yl 4-(3-hydroxypropyl)piperidine-1-carboxylate
CID 143188885
1-[[2-fluoro-4-[3-(1-propan-2-yloxycarbonylpiperidin-4-yl)propoxy]benzoyl]amino]ethylideneazanium
CID 143923615
propan-2-yl 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperidine-1-carboxylate
CID 59158861
tert-butyl 4-[3-[(3-hydroxy-1-benzofuran-5-yl)amino]propyl]piperidine-1-carboxylate
CID 91929704
tert-butyl 4-[4-[4-methylsulfinyl-3-(trifluoromethyl)phenyl]butyl]piperidine-1-carboxylate
CID 59234060
propan-2-yl 4-[[6-(2-fluoro-4-methylsulfinylphenyl)-3-pyridinyl]oxymethyl]piperidine-1-carboxylate
CID 59177814
N-(3-fluoro-4-methylsulfinylphenyl)-4-methylmorpholine-2-carboxamide
CID 75470295
propan-2-yl 4-pent-3-ynylpiperidine-1-carboxylate
CID 67133661
propan-2-yl 4-[5-ethyl-6-(2-fluoro-4-methylsulfinylphenoxy)pyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 143023181

Frequently Asked Questions

What is the IUPAC name of molecular hydrogen;propan-2-yl 4-[3-(3-fluoro-4-methylsulfinylanilino)propyl]piperidine-1-carboxylate;hydrate?
The IUPAC name of molecular hydrogen;propan-2-yl 4-[3-(3-fluoro-4-methylsulfinylanilino)propyl]piperidine-1-carboxylate;hydrate (CID 143388183) is molecular hydrogen;propan-2-yl 4-[3-(3-fluoro-4-methylsulfinylanilino)propyl]piperidine-1-carboxylate;hydrate.
What is the SMILES notation for molecular hydrogen;propan-2-yl 4-[3-(3-fluoro-4-methylsulfinylanilino)propyl]piperidine-1-carboxylate;hydrate?
The canonical SMILES for molecular hydrogen;propan-2-yl 4-[3-(3-fluoro-4-methylsulfinylanilino)propyl]piperidine-1-carboxylate;hydrate is CC(C)OC(=O)N1CCC(CCCNc2ccc(S(C)=O)c(F)c2)CC1.O.[H][H].
What is the InChIKey of molecular hydrogen;propan-2-yl 4-[3-(3-fluoro-4-methylsulfinylanilino)propyl]piperidine-1-carboxylate;hydrate?
The InChIKey is CWGXLCHWPNBOQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29FN2O3S.H2O.H2/c1-14(2)25-19(23)22-11-8-15(9-12-22)5-4-10-21-16-6-7-18(26(3)24)17(20)13-16;;/h6-7,13-15,21H,4-5,8-12H2,1-3H3;1H2;1H.
What are the key properties of molecular hydrogen;propan-2-yl 4-[3-(3-fluoro-4-methylsulfinylanilino)propyl]piperidine-1-carboxylate;hydrate?
molecular hydrogen;propan-2-yl 4-[3-(3-fluoro-4-methylsulfinylanilino)propyl]piperidine-1-carboxylate;hydrate has a molecular weight of 404.55 g/mol, XLogP of 3.43, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for molecular hydrogen;propan-2-yl 4-[3-(3-fluoro-4-methylsulfinylanilino)propyl]piperidine-1-carboxylate;hydrate is sourced from PubChem (CID 143388183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).