[(1S)-1-[2-(6-fluoro-1H-indole-3-carbonyl)-1,3-thiazol-4-yl]propyl] 2-morpholin-4-ylacetate

C21H22FN3O4S — CID 155213851

IUPAC[(1S)-1-[2-(6-fluoro-1H-indole-3-carbonyl)-1,3-thiazol-4-yl]propyl] 2-morpholin-4-ylacetate
SMILESCC[C@H](OC(=O)CN1CCOCC1)c1csc(C(=O)c2c[nH]c3cc(F)ccc23)n1
InChIInChI=1S/C21H22FN3O4S/c1-2-18(29-19(26)11-25-5-7-28-8-6-25)17-12-30-21(24-17)20(27)15-10-23-16-9-13(22)3-4-14(15)16/h3-4,9-10,12,18,23H,2,5-8,11H2,1H3/t18-/m0/s1
InChIKeyYYLULFNIRXBECC-SFHVURJKSA-N
MW431.49 g/mol
LogP3.32
Rot. Bonds7

About [(1S)-1-[2-(6-fluoro-1H-indole-3-carbonyl)-1,3-thiazol-4-yl]propyl] 2-morpholin-4-ylacetate

[(1S)-1-[2-(6-fluoro-1H-indole-3-carbonyl)-1,3-thiazol-4-yl]propyl] 2-morpholin-4-ylacetate (PubChem CID 155213851) has the molecular formula C21H22FN3O4S and a molecular weight of 431.49 g/mol. Its IUPAC name is [(1S)-1-[2-(6-fluoro-1H-indole-3-carbonyl)-1,3-thiazol-4-yl]propyl] 2-morpholin-4-ylacetate.

Molecular Properties

Compound Name[(1S)-1-[2-(6-fluoro-1H-indole-3-carbonyl)-1,3-thiazol-4-yl]propyl] 2-morpholin-4-ylacetate
PubChem CID155213851
Molecular FormulaC21H22FN3O4S
Molecular Weight431.49 g/mol
Exact Mass431.13
IUPAC Name[(1S)-1-[2-(6-fluoro-1H-indole-3-carbonyl)-1,3-thiazol-4-yl]propyl] 2-morpholin-4-ylacetate
SMILESCC[C@H](OC(=O)CN1CCOCC1)c1csc(C(=O)c2c[nH]c3cc(F)ccc23)n1
InChIInChI=1S/C21H22FN3O4S/c1-2-18(29-19(26)11-25-5-7-28-8-6-25)17-12-30-21(24-17)20(27)15-10-23-16-9-13(22)3-4-14(15)16/h3-4,9-10,12,18,23H,2,5-8,11H2,1H3/t18-/m0/s1
InChIKeyYYLULFNIRXBECC-SFHVURJKSA-N
XLogP3.32
TPSA84.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[2-(6-fluoro-1H-indole-3-carbonyl)-1,3-thiazol-4-yl]propyl] 2-morpholin-4-ylacetate?
The IUPAC name of [(1S)-1-[2-(6-fluoro-1H-indole-3-carbonyl)-1,3-thiazol-4-yl]propyl] 2-morpholin-4-ylacetate (CID 155213851) is [(1S)-1-[2-(6-fluoro-1H-indole-3-carbonyl)-1,3-thiazol-4-yl]propyl] 2-morpholin-4-ylacetate.
What is the SMILES notation for [(1S)-1-[2-(6-fluoro-1H-indole-3-carbonyl)-1,3-thiazol-4-yl]propyl] 2-morpholin-4-ylacetate?
The canonical SMILES for [(1S)-1-[2-(6-fluoro-1H-indole-3-carbonyl)-1,3-thiazol-4-yl]propyl] 2-morpholin-4-ylacetate is CC[C@H](OC(=O)CN1CCOCC1)c1csc(C(=O)c2c[nH]c3cc(F)ccc23)n1.
What is the InChIKey of [(1S)-1-[2-(6-fluoro-1H-indole-3-carbonyl)-1,3-thiazol-4-yl]propyl] 2-morpholin-4-ylacetate?
The InChIKey is YYLULFNIRXBECC-SFHVURJKSA-N. The full InChI is InChI=1S/C21H22FN3O4S/c1-2-18(29-19(26)11-25-5-7-28-8-6-25)17-12-30-21(24-17)20(27)15-10-23-16-9-13(22)3-4-14(15)16/h3-4,9-10,12,18,23H,2,5-8,11H2,1H3/t18-/m0/s1.
What are the key properties of [(1S)-1-[2-(6-fluoro-1H-indole-3-carbonyl)-1,3-thiazol-4-yl]propyl] 2-morpholin-4-ylacetate?
[(1S)-1-[2-(6-fluoro-1H-indole-3-carbonyl)-1,3-thiazol-4-yl]propyl] 2-morpholin-4-ylacetate has a molecular weight of 431.49 g/mol, XLogP of 3.32, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[2-(6-fluoro-1H-indole-3-carbonyl)-1,3-thiazol-4-yl]propyl] 2-morpholin-4-ylacetate is sourced from PubChem (CID 155213851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).