N-[(4-fluorophenyl)methyl]-N-methyl-2-[4-(1,2-oxazol-3-ylmethylsulfonyl)piperazin-1-yl]ethanamine

C18H25FN4O3S — CID 75456034

IUPACN-[(4-fluorophenyl)methyl]-N-methyl-2-[4-(1,2-oxazol-3-ylmethylsulfonyl)piperazin-1-yl]ethanamine
SMILESCN(CCN1CCN(S(=O)(=O)Cc2ccon2)CC1)Cc1ccc(F)cc1
InChIInChI=1S/C18H25FN4O3S/c1-21(14-16-2-4-17(19)5-3-16)7-8-22-9-11-23(12-10-22)27(24,25)15-18-6-13-26-20-18/h2-6,13H,7-12,14-15H2,1H3
InChIKeyILIMDZVZJGBMIB-UHFFFAOYSA-N
MW396.49 g/mol
LogP1.39
Rot. Bonds8

About N-[(4-fluorophenyl)methyl]-N-methyl-2-[4-(1,2-oxazol-3-ylmethylsulfonyl)piperazin-1-yl]ethanamine

N-[(4-fluorophenyl)methyl]-N-methyl-2-[4-(1,2-oxazol-3-ylmethylsulfonyl)piperazin-1-yl]ethanamine (PubChem CID 75456034) has the molecular formula C18H25FN4O3S and a molecular weight of 396.49 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-N-methyl-2-[4-(1,2-oxazol-3-ylmethylsulfonyl)piperazin-1-yl]ethanamine.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-N-methyl-2-[4-(1,2-oxazol-3-ylmethylsulfonyl)piperazin-1-yl]ethanamine
PubChem CID75456034
Molecular FormulaC18H25FN4O3S
Molecular Weight396.49 g/mol
Exact Mass396.16
IUPAC NameN-[(4-fluorophenyl)methyl]-N-methyl-2-[4-(1,2-oxazol-3-ylmethylsulfonyl)piperazin-1-yl]ethanamine
SMILESCN(CCN1CCN(S(=O)(=O)Cc2ccon2)CC1)Cc1ccc(F)cc1
InChIInChI=1S/C18H25FN4O3S/c1-21(14-16-2-4-17(19)5-3-16)7-8-22-9-11-23(12-10-22)27(24,25)15-18-6-13-26-20-18/h2-6,13H,7-12,14-15H2,1H3
InChIKeyILIMDZVZJGBMIB-UHFFFAOYSA-N
XLogP1.39
TPSA69.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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2-[1-(3,4-Difluorobenzyl)-4-(isoxazol-3-ylmethyl)piperazin-2-yl]ethanol
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2-[1-Benzyl-4-(isoxazol-3-ylmethyl)piperazin-2-yl]ethanol
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N-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-1-phenylmethanesulfonamide
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N-[(2-fluorophenyl)methyl]-N-(1,2-oxazol-3-ylmethyl)-1,1-dioxothiolan-3-amine
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3-[[4-(3-Phenylprop-2-ynyl)piperazin-1-yl]sulfonylmethyl]-1,2-oxazole
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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-N-methyl-2-[4-(1,2-oxazol-3-ylmethylsulfonyl)piperazin-1-yl]ethanamine?
The IUPAC name of N-[(4-fluorophenyl)methyl]-N-methyl-2-[4-(1,2-oxazol-3-ylmethylsulfonyl)piperazin-1-yl]ethanamine (CID 75456034) is N-[(4-fluorophenyl)methyl]-N-methyl-2-[4-(1,2-oxazol-3-ylmethylsulfonyl)piperazin-1-yl]ethanamine.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-N-methyl-2-[4-(1,2-oxazol-3-ylmethylsulfonyl)piperazin-1-yl]ethanamine?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-N-methyl-2-[4-(1,2-oxazol-3-ylmethylsulfonyl)piperazin-1-yl]ethanamine is CN(CCN1CCN(S(=O)(=O)Cc2ccon2)CC1)Cc1ccc(F)cc1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-N-methyl-2-[4-(1,2-oxazol-3-ylmethylsulfonyl)piperazin-1-yl]ethanamine?
The InChIKey is ILIMDZVZJGBMIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25FN4O3S/c1-21(14-16-2-4-17(19)5-3-16)7-8-22-9-11-23(12-10-22)27(24,25)15-18-6-13-26-20-18/h2-6,13H,7-12,14-15H2,1H3.
What are the key properties of N-[(4-fluorophenyl)methyl]-N-methyl-2-[4-(1,2-oxazol-3-ylmethylsulfonyl)piperazin-1-yl]ethanamine?
N-[(4-fluorophenyl)methyl]-N-methyl-2-[4-(1,2-oxazol-3-ylmethylsulfonyl)piperazin-1-yl]ethanamine has a molecular weight of 396.49 g/mol, XLogP of 1.39, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-N-methyl-2-[4-(1,2-oxazol-3-ylmethylsulfonyl)piperazin-1-yl]ethanamine is sourced from PubChem (CID 75456034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).