N-[3-[1-(1-cyclohexylethyl)-4-(4-fluorophenyl)-2-oxo-1,3-diazinan-4-yl]propyl]methanesulfonamide

C22H34FN3O3S — CID 68733854

IUPACN-[3-[1-(1-cyclohexylethyl)-4-(4-fluorophenyl)-2-oxo-1,3-diazinan-4-yl]propyl]methanesulfonamide
SMILESCC(C1CCCCC1)N1CCC(CCCNS(C)(=O)=O)(c2ccc(F)cc2)NC1=O
InChIInChI=1S/C22H34FN3O3S/c1-17(18-7-4-3-5-8-18)26-16-14-22(25-21(26)27,13-6-15-24-30(2,28)29)19-9-11-20(23)12-10-19/h9-12,17-18,24H,3-8,13-16H2,1-2H3,(H,25,27)
InChIKeyZYEYDOUGNUMNTG-UHFFFAOYSA-N
MW439.60 g/mol
LogP3.73
Rot. Bonds8

About N-[3-[1-(1-cyclohexylethyl)-4-(4-fluorophenyl)-2-oxo-1,3-diazinan-4-yl]propyl]methanesulfonamide

N-[3-[1-(1-cyclohexylethyl)-4-(4-fluorophenyl)-2-oxo-1,3-diazinan-4-yl]propyl]methanesulfonamide (PubChem CID 68733854) has the molecular formula C22H34FN3O3S and a molecular weight of 439.60 g/mol. Its IUPAC name is N-[3-[1-(1-cyclohexylethyl)-4-(4-fluorophenyl)-2-oxo-1,3-diazinan-4-yl]propyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[1-(1-cyclohexylethyl)-4-(4-fluorophenyl)-2-oxo-1,3-diazinan-4-yl]propyl]methanesulfonamide
PubChem CID68733854
Molecular FormulaC22H34FN3O3S
Molecular Weight439.60 g/mol
Exact Mass439.23
IUPAC NameN-[3-[1-(1-cyclohexylethyl)-4-(4-fluorophenyl)-2-oxo-1,3-diazinan-4-yl]propyl]methanesulfonamide
SMILESCC(C1CCCCC1)N1CCC(CCCNS(C)(=O)=O)(c2ccc(F)cc2)NC1=O
InChIInChI=1S/C22H34FN3O3S/c1-17(18-7-4-3-5-8-18)26-16-14-22(25-21(26)27,13-6-15-24-30(2,28)29)19-9-11-20(23)12-10-19/h9-12,17-18,24H,3-8,13-16H2,1-2H3,(H,25,27)
InChIKeyZYEYDOUGNUMNTG-UHFFFAOYSA-N
XLogP3.73
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.60
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[3-[1-(1-cyclohexylethyl)-4-(4-fluorophenyl)-2-oxo-1,3-diazinan-4-yl]propyl]methanesulfonamide with MolForge

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Related Compounds

N-[2-[(6S)-3-[(1S)-1-cyclohexylethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]ethyl]methanesulfonamide
CID 58109744
N-[3-[(6S)-3-[(2S)-3,3-dimethylbutan-2-yl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propyl]methanesulfonamide
CID 67444850
(6R)-6-(3-aminopropyl)-3-[(1S)-1-cyclohexylethyl]-6-(4-fluorophenyl)-1,3-oxazinan-2-one
CID 58109421
3-[(4S)-1-[(1S)-1-(4-bromophenyl)ethyl]-4-(4-fluorophenyl)-2-oxo-1,3-diazinan-4-yl]propyl methanesulfonate
CID 87554341
(4S)-1-[(1R)-1-cyclohexylethyl]-4-(4-fluorophenyl)-4-prop-2-enylpiperidin-2-one
CID 91142930
N-[2-[(6S)-3-[(2S)-3,3-dimethylbutan-2-yl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]ethyl]methanesulfonamide
CID 42642287
3-[(4S)-1-[(1S)-1-cyclohexylethyl]-4-(4-fluorophenyl)-2-oxopiperidin-4-yl]propanamide
CID 67104912
3-[1-[(1S)-1-cyclohexylethyl]-4-(4-fluorophenyl)-2-oxopiperidin-4-yl]propanamide
CID 67104915
N-[3-[6-(4-fluorophenyl)-3-[(1S)-1-(4-methoxyphenyl)ethyl]-2-oxo-1,3-oxazinan-6-yl]propyl]methanesulfonamide
CID 66856319
N-[3-[3-[1-[4-(4-fluorophenyl)phenyl]ethyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]propyl]methanesulfonamide
CID 91603450
N-[3-[[cyclopropyl-(4-fluorophenyl)methyl]amino]propyl]methanesulfonamide
CID 103832837
1-[1-(4-chlorophenyl)ethyl]-4-(4-fluorophenyl)-4-(2-hydroxyethyl)-1,3-diazinan-2-one
CID 68781220

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-(1-cyclohexylethyl)-4-(4-fluorophenyl)-2-oxo-1,3-diazinan-4-yl]propyl]methanesulfonamide?
The IUPAC name of N-[3-[1-(1-cyclohexylethyl)-4-(4-fluorophenyl)-2-oxo-1,3-diazinan-4-yl]propyl]methanesulfonamide (CID 68733854) is N-[3-[1-(1-cyclohexylethyl)-4-(4-fluorophenyl)-2-oxo-1,3-diazinan-4-yl]propyl]methanesulfonamide.
What is the SMILES notation for N-[3-[1-(1-cyclohexylethyl)-4-(4-fluorophenyl)-2-oxo-1,3-diazinan-4-yl]propyl]methanesulfonamide?
The canonical SMILES for N-[3-[1-(1-cyclohexylethyl)-4-(4-fluorophenyl)-2-oxo-1,3-diazinan-4-yl]propyl]methanesulfonamide is CC(C1CCCCC1)N1CCC(CCCNS(C)(=O)=O)(c2ccc(F)cc2)NC1=O.
What is the InChIKey of N-[3-[1-(1-cyclohexylethyl)-4-(4-fluorophenyl)-2-oxo-1,3-diazinan-4-yl]propyl]methanesulfonamide?
The InChIKey is ZYEYDOUGNUMNTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34FN3O3S/c1-17(18-7-4-3-5-8-18)26-16-14-22(25-21(26)27,13-6-15-24-30(2,28)29)19-9-11-20(23)12-10-19/h9-12,17-18,24H,3-8,13-16H2,1-2H3,(H,25,27).
What are the key properties of N-[3-[1-(1-cyclohexylethyl)-4-(4-fluorophenyl)-2-oxo-1,3-diazinan-4-yl]propyl]methanesulfonamide?
N-[3-[1-(1-cyclohexylethyl)-4-(4-fluorophenyl)-2-oxo-1,3-diazinan-4-yl]propyl]methanesulfonamide has a molecular weight of 439.60 g/mol, XLogP of 3.73, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-(1-cyclohexylethyl)-4-(4-fluorophenyl)-2-oxo-1,3-diazinan-4-yl]propyl]methanesulfonamide is sourced from PubChem (CID 68733854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).