[3-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)morpholin-4-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid

C18H20F3N3O4S2 — CID 155865493

IUPAC[3-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)morpholin-4-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1cccs1)N1CCOCC1c1csc(N2CCCC2)n1
InChIInChI=1S/C16H19N3O2S2.C2HF3O2/c20-15(14-4-3-9-22-14)19-7-8-21-10-13(19)12-11-23-16(17-12)18-5-1-2-6-18;3-2(4,5)1(6)7/h3-4,9,11,13H,1-2,5-8,10H2;(H,6,7)
InChIKeyQWJRTBYHIIBLRJ-UHFFFAOYSA-N
MW463.50 g/mol
LogP3.65
Rot. Bonds3

About [3-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)morpholin-4-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid

[3-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)morpholin-4-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 155865493) has the molecular formula C18H20F3N3O4S2 and a molecular weight of 463.50 g/mol. Its IUPAC name is [3-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)morpholin-4-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[3-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)morpholin-4-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid
PubChem CID155865493
Molecular FormulaC18H20F3N3O4S2
Molecular Weight463.50 g/mol
Exact Mass463.08
IUPAC Name[3-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)morpholin-4-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1cccs1)N1CCOCC1c1csc(N2CCCC2)n1
InChIInChI=1S/C16H19N3O2S2.C2HF3O2/c20-15(14-4-3-9-22-14)19-7-8-21-10-13(19)12-11-23-16(17-12)18-5-1-2-6-18;3-2(4,5)1(6)7/h3-4,9,11,13H,1-2,5-8,10H2;(H,6,7)
InChIKeyQWJRTBYHIIBLRJ-UHFFFAOYSA-N
XLogP3.65
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.50
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [3-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)morpholin-4-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [3-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)morpholin-4-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid (CID 155865493) is [3-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)morpholin-4-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [3-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)morpholin-4-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [3-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)morpholin-4-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1cccs1)N1CCOCC1c1csc(N2CCCC2)n1.
What is the InChIKey of [3-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)morpholin-4-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is QWJRTBYHIIBLRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2S2.C2HF3O2/c20-15(14-4-3-9-22-14)19-7-8-21-10-13(19)12-11-23-16(17-12)18-5-1-2-6-18;3-2(4,5)1(6)7/h3-4,9,11,13H,1-2,5-8,10H2;(H,6,7).
What are the key properties of [3-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)morpholin-4-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid?
[3-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)morpholin-4-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 463.50 g/mol, XLogP of 3.65, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)morpholin-4-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155865493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).