4-(aminomethyl)-N-[4-(difluoromethylsulfanyl)phenyl]oxane-4-carboxamide

C14H18F2N2O2S — CID 115439018

IUPAC4-(aminomethyl)-N-[4-(difluoromethylsulfanyl)phenyl]oxane-4-carboxamide
SMILESNCC1(C(=O)Nc2ccc(SC(F)F)cc2)CCOCC1
InChIInChI=1S/C14H18F2N2O2S/c15-13(16)21-11-3-1-10(2-4-11)18-12(19)14(9-17)5-7-20-8-6-14/h1-4,13H,5-9,17H2,(H,18,19)
InChIKeyOYRPWITUHSYJQR-UHFFFAOYSA-N
MW316.37 g/mol
LogP2.70
Rot. Bonds5

About 4-(aminomethyl)-N-[4-(difluoromethylsulfanyl)phenyl]oxane-4-carboxamide

4-(aminomethyl)-N-[4-(difluoromethylsulfanyl)phenyl]oxane-4-carboxamide (PubChem CID 115439018) has the molecular formula C14H18F2N2O2S and a molecular weight of 316.37 g/mol. Its IUPAC name is 4-(aminomethyl)-N-[4-(difluoromethylsulfanyl)phenyl]oxane-4-carboxamide.

Molecular Properties

Compound Name4-(aminomethyl)-N-[4-(difluoromethylsulfanyl)phenyl]oxane-4-carboxamide
PubChem CID115439018
Molecular FormulaC14H18F2N2O2S
Molecular Weight316.37 g/mol
Exact Mass316.11
IUPAC Name4-(aminomethyl)-N-[4-(difluoromethylsulfanyl)phenyl]oxane-4-carboxamide
SMILESNCC1(C(=O)Nc2ccc(SC(F)F)cc2)CCOCC1
InChIInChI=1S/C14H18F2N2O2S/c15-13(16)21-11-3-1-10(2-4-11)18-12(19)14(9-17)5-7-20-8-6-14/h1-4,13H,5-9,17H2,(H,18,19)
InChIKeyOYRPWITUHSYJQR-UHFFFAOYSA-N
XLogP2.70
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.37
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(aminomethyl)-N-(4-iodophenyl)oxane-4-carboxamide
CID 113310082
4-(aminomethyl)-N-[4-(2-chlorophenyl)sulfanylphenyl]oxane-4-carboxamide
CID 120928265
4-(aminomethyl)-N-[4-(phenylcarbamoylamino)phenyl]oxane-4-carboxamide;hydrochloride
CID 120920865
4-(aminomethyl)-N-[4-[[2-(dimethylamino)acetyl]amino]phenyl]oxane-4-carboxamide
CID 120941701
4-(aminomethyl)-N-[4-(prop-2-enylcarbamoyl)phenyl]oxane-4-carboxamide
CID 120926631
4-(aminomethyl)-N-[4-(ethylcarbamoyl)phenyl]oxane-4-carboxamide;hydrochloride
CID 120922928
4-(aminomethyl)-N-thiophen-3-yloxane-4-carboxamide;hydrochloride
CID 120933240
4-(aminomethyl)-N-(4-cyclopentyloxyphenyl)oxane-4-carboxamide;hydrochloride
CID 120923003
4-(aminomethyl)-N-[4-(2-pyrrolidin-1-ylethyl)phenyl]oxane-4-carboxamide
CID 120939966
N-(3-acetamido-4-fluorophenyl)-4-(aminomethyl)oxane-4-carboxamide;hydrochloride
CID 120921189
4-(aminomethyl)-N-[4-[2-(diethylamino)-2-oxoethyl]phenyl]oxane-4-carboxamide
CID 120922745
4-(aminomethyl)-N-[4-(3-fluorophenoxy)phenyl]oxane-4-carboxamide
CID 120926677

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-[4-(difluoromethylsulfanyl)phenyl]oxane-4-carboxamide?
The IUPAC name of 4-(aminomethyl)-N-[4-(difluoromethylsulfanyl)phenyl]oxane-4-carboxamide (CID 115439018) is 4-(aminomethyl)-N-[4-(difluoromethylsulfanyl)phenyl]oxane-4-carboxamide.
What is the SMILES notation for 4-(aminomethyl)-N-[4-(difluoromethylsulfanyl)phenyl]oxane-4-carboxamide?
The canonical SMILES for 4-(aminomethyl)-N-[4-(difluoromethylsulfanyl)phenyl]oxane-4-carboxamide is NCC1(C(=O)Nc2ccc(SC(F)F)cc2)CCOCC1.
What is the InChIKey of 4-(aminomethyl)-N-[4-(difluoromethylsulfanyl)phenyl]oxane-4-carboxamide?
The InChIKey is OYRPWITUHSYJQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2N2O2S/c15-13(16)21-11-3-1-10(2-4-11)18-12(19)14(9-17)5-7-20-8-6-14/h1-4,13H,5-9,17H2,(H,18,19).
What are the key properties of 4-(aminomethyl)-N-[4-(difluoromethylsulfanyl)phenyl]oxane-4-carboxamide?
4-(aminomethyl)-N-[4-(difluoromethylsulfanyl)phenyl]oxane-4-carboxamide has a molecular weight of 316.37 g/mol, XLogP of 2.70, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-[4-(difluoromethylsulfanyl)phenyl]oxane-4-carboxamide is sourced from PubChem (CID 115439018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).