(2S)-4-[5-[(4-fluorophenyl)methyl]-4-[[(3R)-oxolan-3-yl]methyl]-1,2,4-triazol-3-yl]-2-(1,3-thiazol-2-yl)morpholine

C21H24FN5O2S — CID 124731500

IUPAC(2S)-4-[5-[(4-fluorophenyl)methyl]-4-[[(3R)-oxolan-3-yl]methyl]-1,2,4-triazol-3-yl]-2-(1,3-thiazol-2-yl)morpholine
SMILESFc1ccc(Cc2nnc(N3CCO[C@H](c4nccs4)C3)n2C[C@H]2CCOC2)cc1
InChIInChI=1S/C21H24FN5O2S/c22-17-3-1-15(2-4-17)11-19-24-25-21(27(19)12-16-5-8-28-14-16)26-7-9-29-18(13-26)20-23-6-10-30-20/h1-4,6,10,16,18H,5,7-9,11-14H2/t16-,18+/m1/s1
InChIKeyJBVHICYWFFJODQ-AEFFLSMTSA-N
MW429.52 g/mol
LogP3.08
Rot. Bonds6

About (2S)-4-[5-[(4-fluorophenyl)methyl]-4-[[(3R)-oxolan-3-yl]methyl]-1,2,4-triazol-3-yl]-2-(1,3-thiazol-2-yl)morpholine

(2S)-4-[5-[(4-fluorophenyl)methyl]-4-[[(3R)-oxolan-3-yl]methyl]-1,2,4-triazol-3-yl]-2-(1,3-thiazol-2-yl)morpholine (PubChem CID 124731500) has the molecular formula C21H24FN5O2S and a molecular weight of 429.52 g/mol. Its IUPAC name is (2S)-4-[5-[(4-fluorophenyl)methyl]-4-[[(3R)-oxolan-3-yl]methyl]-1,2,4-triazol-3-yl]-2-(1,3-thiazol-2-yl)morpholine.

Molecular Properties

Compound Name(2S)-4-[5-[(4-fluorophenyl)methyl]-4-[[(3R)-oxolan-3-yl]methyl]-1,2,4-triazol-3-yl]-2-(1,3-thiazol-2-yl)morpholine
PubChem CID124731500
Molecular FormulaC21H24FN5O2S
Molecular Weight429.52 g/mol
Exact Mass429.16
IUPAC Name(2S)-4-[5-[(4-fluorophenyl)methyl]-4-[[(3R)-oxolan-3-yl]methyl]-1,2,4-triazol-3-yl]-2-(1,3-thiazol-2-yl)morpholine
SMILESFc1ccc(Cc2nnc(N3CCO[C@H](c4nccs4)C3)n2C[C@H]2CCOC2)cc1
InChIInChI=1S/C21H24FN5O2S/c22-17-3-1-15(2-4-17)11-19-24-25-21(27(19)12-16-5-8-28-14-16)26-7-9-29-18(13-26)20-23-6-10-30-20/h1-4,6,10,16,18H,5,7-9,11-14H2/t16-,18+/m1/s1
InChIKeyJBVHICYWFFJODQ-AEFFLSMTSA-N
XLogP3.08
TPSA65.30 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (2S)-4-[5-[(4-fluorophenyl)methyl]-4-[[(3R)-oxolan-3-yl]methyl]-1,2,4-triazol-3-yl]-2-(1,3-thiazol-2-yl)morpholine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-[5-[(4-fluorophenyl)methyl]-4-[[(3R)-oxolan-3-yl]methyl]-1,2,4-triazol-3-yl]-2-(1,3-thiazol-2-yl)morpholine?
The IUPAC name of (2S)-4-[5-[(4-fluorophenyl)methyl]-4-[[(3R)-oxolan-3-yl]methyl]-1,2,4-triazol-3-yl]-2-(1,3-thiazol-2-yl)morpholine (CID 124731500) is (2S)-4-[5-[(4-fluorophenyl)methyl]-4-[[(3R)-oxolan-3-yl]methyl]-1,2,4-triazol-3-yl]-2-(1,3-thiazol-2-yl)morpholine.
What is the SMILES notation for (2S)-4-[5-[(4-fluorophenyl)methyl]-4-[[(3R)-oxolan-3-yl]methyl]-1,2,4-triazol-3-yl]-2-(1,3-thiazol-2-yl)morpholine?
The canonical SMILES for (2S)-4-[5-[(4-fluorophenyl)methyl]-4-[[(3R)-oxolan-3-yl]methyl]-1,2,4-triazol-3-yl]-2-(1,3-thiazol-2-yl)morpholine is Fc1ccc(Cc2nnc(N3CCO[C@H](c4nccs4)C3)n2C[C@H]2CCOC2)cc1.
What is the InChIKey of (2S)-4-[5-[(4-fluorophenyl)methyl]-4-[[(3R)-oxolan-3-yl]methyl]-1,2,4-triazol-3-yl]-2-(1,3-thiazol-2-yl)morpholine?
The InChIKey is JBVHICYWFFJODQ-AEFFLSMTSA-N. The full InChI is InChI=1S/C21H24FN5O2S/c22-17-3-1-15(2-4-17)11-19-24-25-21(27(19)12-16-5-8-28-14-16)26-7-9-29-18(13-26)20-23-6-10-30-20/h1-4,6,10,16,18H,5,7-9,11-14H2/t16-,18+/m1/s1.
What are the key properties of (2S)-4-[5-[(4-fluorophenyl)methyl]-4-[[(3R)-oxolan-3-yl]methyl]-1,2,4-triazol-3-yl]-2-(1,3-thiazol-2-yl)morpholine?
(2S)-4-[5-[(4-fluorophenyl)methyl]-4-[[(3R)-oxolan-3-yl]methyl]-1,2,4-triazol-3-yl]-2-(1,3-thiazol-2-yl)morpholine has a molecular weight of 429.52 g/mol, XLogP of 3.08, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[5-[(4-fluorophenyl)methyl]-4-[[(3R)-oxolan-3-yl]methyl]-1,2,4-triazol-3-yl]-2-(1,3-thiazol-2-yl)morpholine is sourced from PubChem (CID 124731500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).