N-[(4-fluorophenyl)methyl]-N-[(5-methyl-2-thiophen-3-yl-1,3-oxazol-4-yl)methyl]oxan-4-amine

C21H23FN2O2S — CID 126800943

IUPACN-[(4-fluorophenyl)methyl]-N-[(5-methyl-2-thiophen-3-yl-1,3-oxazol-4-yl)methyl]oxan-4-amine
SMILESCc1oc(-c2ccsc2)nc1CN(Cc1ccc(F)cc1)C1CCOCC1
InChIInChI=1S/C21H23FN2O2S/c1-15-20(23-21(26-15)17-8-11-27-14-17)13-24(19-6-9-25-10-7-19)12-16-2-4-18(22)5-3-16/h2-5,8,11,14,19H,6-7,9-10,12-13H2,1H3
InChIKeyZYAJMPBATZKYJV-UHFFFAOYSA-N
MW386.49 g/mol
LogP5.03
Rot. Bonds6

About N-[(4-fluorophenyl)methyl]-N-[(5-methyl-2-thiophen-3-yl-1,3-oxazol-4-yl)methyl]oxan-4-amine

N-[(4-fluorophenyl)methyl]-N-[(5-methyl-2-thiophen-3-yl-1,3-oxazol-4-yl)methyl]oxan-4-amine (PubChem CID 126800943) has the molecular formula C21H23FN2O2S and a molecular weight of 386.49 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-N-[(5-methyl-2-thiophen-3-yl-1,3-oxazol-4-yl)methyl]oxan-4-amine.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-N-[(5-methyl-2-thiophen-3-yl-1,3-oxazol-4-yl)methyl]oxan-4-amine
PubChem CID126800943
Molecular FormulaC21H23FN2O2S
Molecular Weight386.49 g/mol
Exact Mass386.15
IUPAC NameN-[(4-fluorophenyl)methyl]-N-[(5-methyl-2-thiophen-3-yl-1,3-oxazol-4-yl)methyl]oxan-4-amine
SMILESCc1oc(-c2ccsc2)nc1CN(Cc1ccc(F)cc1)C1CCOCC1
InChIInChI=1S/C21H23FN2O2S/c1-15-20(23-21(26-15)17-8-11-27-14-17)13-24(19-6-9-25-10-7-19)12-16-2-4-18(22)5-3-16/h2-5,8,11,14,19H,6-7,9-10,12-13H2,1H3
InChIKeyZYAJMPBATZKYJV-UHFFFAOYSA-N
XLogP5.03
TPSA38.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.49
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-N-[(5-methyl-2-thiophen-3-yl-1,3-oxazol-4-yl)methyl]oxan-4-amine?
The IUPAC name of N-[(4-fluorophenyl)methyl]-N-[(5-methyl-2-thiophen-3-yl-1,3-oxazol-4-yl)methyl]oxan-4-amine (CID 126800943) is N-[(4-fluorophenyl)methyl]-N-[(5-methyl-2-thiophen-3-yl-1,3-oxazol-4-yl)methyl]oxan-4-amine.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-N-[(5-methyl-2-thiophen-3-yl-1,3-oxazol-4-yl)methyl]oxan-4-amine?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-N-[(5-methyl-2-thiophen-3-yl-1,3-oxazol-4-yl)methyl]oxan-4-amine is Cc1oc(-c2ccsc2)nc1CN(Cc1ccc(F)cc1)C1CCOCC1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-N-[(5-methyl-2-thiophen-3-yl-1,3-oxazol-4-yl)methyl]oxan-4-amine?
The InChIKey is ZYAJMPBATZKYJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2O2S/c1-15-20(23-21(26-15)17-8-11-27-14-17)13-24(19-6-9-25-10-7-19)12-16-2-4-18(22)5-3-16/h2-5,8,11,14,19H,6-7,9-10,12-13H2,1H3.
What are the key properties of N-[(4-fluorophenyl)methyl]-N-[(5-methyl-2-thiophen-3-yl-1,3-oxazol-4-yl)methyl]oxan-4-amine?
N-[(4-fluorophenyl)methyl]-N-[(5-methyl-2-thiophen-3-yl-1,3-oxazol-4-yl)methyl]oxan-4-amine has a molecular weight of 386.49 g/mol, XLogP of 5.03, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-N-[(5-methyl-2-thiophen-3-yl-1,3-oxazol-4-yl)methyl]oxan-4-amine is sourced from PubChem (CID 126800943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).