(2R,4S)-2-(4-fluorophenyl)-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]oxan-4-amine

C17H21FN2OS — CID 129471595

IUPAC(2R,4S)-2-(4-fluorophenyl)-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]oxan-4-amine
SMILESCc1nc(CN(C)[C@H]2CCO[C@@H](c3ccc(F)cc3)C2)cs1
InChIInChI=1S/C17H21FN2OS/c1-12-19-15(11-22-12)10-20(2)16-7-8-21-17(9-16)13-3-5-14(18)6-4-13/h3-6,11,16-17H,7-10H2,1-2H3/t16-,17+/m0/s1
InChIKeyQCSRRYQAHSRCJZ-DLBZAZTESA-N
MW320.43 g/mol
LogP3.94
Rot. Bonds4

About (2R,4S)-2-(4-fluorophenyl)-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]oxan-4-amine

(2R,4S)-2-(4-fluorophenyl)-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]oxan-4-amine (PubChem CID 129471595) has the molecular formula C17H21FN2OS and a molecular weight of 320.43 g/mol. Its IUPAC name is (2R,4S)-2-(4-fluorophenyl)-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]oxan-4-amine.

Molecular Properties

Compound Name(2R,4S)-2-(4-fluorophenyl)-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]oxan-4-amine
PubChem CID129471595
Molecular FormulaC17H21FN2OS
Molecular Weight320.43 g/mol
Exact Mass320.14
IUPAC Name(2R,4S)-2-(4-fluorophenyl)-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]oxan-4-amine
SMILESCc1nc(CN(C)[C@H]2CCO[C@@H](c3ccc(F)cc3)C2)cs1
InChIInChI=1S/C17H21FN2OS/c1-12-19-15(11-22-12)10-20(2)16-7-8-21-17(9-16)13-3-5-14(18)6-4-13/h3-6,11,16-17H,7-10H2,1-2H3/t16-,17+/m0/s1
InChIKeyQCSRRYQAHSRCJZ-DLBZAZTESA-N
XLogP3.94
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,4S)-2-(4-fluorophenyl)-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]oxan-4-amine?
The IUPAC name of (2R,4S)-2-(4-fluorophenyl)-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]oxan-4-amine (CID 129471595) is (2R,4S)-2-(4-fluorophenyl)-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]oxan-4-amine.
What is the SMILES notation for (2R,4S)-2-(4-fluorophenyl)-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]oxan-4-amine?
The canonical SMILES for (2R,4S)-2-(4-fluorophenyl)-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]oxan-4-amine is Cc1nc(CN(C)[C@H]2CCO[C@@H](c3ccc(F)cc3)C2)cs1.
What is the InChIKey of (2R,4S)-2-(4-fluorophenyl)-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]oxan-4-amine?
The InChIKey is QCSRRYQAHSRCJZ-DLBZAZTESA-N. The full InChI is InChI=1S/C17H21FN2OS/c1-12-19-15(11-22-12)10-20(2)16-7-8-21-17(9-16)13-3-5-14(18)6-4-13/h3-6,11,16-17H,7-10H2,1-2H3/t16-,17+/m0/s1.
What are the key properties of (2R,4S)-2-(4-fluorophenyl)-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]oxan-4-amine?
(2R,4S)-2-(4-fluorophenyl)-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]oxan-4-amine has a molecular weight of 320.43 g/mol, XLogP of 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-2-(4-fluorophenyl)-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]oxan-4-amine is sourced from PubChem (CID 129471595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).