1-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,7-diazaspiro[3.4]octan-7-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid

C19H22F3N3O3S2 — CID 155833697

IUPAC1-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,7-diazaspiro[3.4]octan-7-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid
SMILESCc1nc(CN2CCC23CCN(C(=O)Cc2cccs2)C3)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H21N3OS2.C2HF3O2/c1-13-18-14(11-23-13)10-20-7-5-17(20)4-6-19(12-17)16(21)9-15-3-2-8-22-15;3-2(4,5)1(6)7/h2-3,8,11H,4-7,9-10,12H2,1H3;(H,6,7)
InChIKeyXGKIGQMHPNZEMP-UHFFFAOYSA-N
MW461.53 g/mol
LogP3.57
Rot. Bonds4

About 1-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,7-diazaspiro[3.4]octan-7-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid

1-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,7-diazaspiro[3.4]octan-7-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid (PubChem CID 155833697) has the molecular formula C19H22F3N3O3S2 and a molecular weight of 461.53 g/mol. Its IUPAC name is 1-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,7-diazaspiro[3.4]octan-7-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,7-diazaspiro[3.4]octan-7-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid
PubChem CID155833697
Molecular FormulaC19H22F3N3O3S2
Molecular Weight461.53 g/mol
Exact Mass461.11
IUPAC Name1-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,7-diazaspiro[3.4]octan-7-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid
SMILESCc1nc(CN2CCC23CCN(C(=O)Cc2cccs2)C3)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H21N3OS2.C2HF3O2/c1-13-18-14(11-23-13)10-20-7-5-17(20)4-6-19(12-17)16(21)9-15-3-2-8-22-15;3-2(4,5)1(6)7/h2-3,8,11H,4-7,9-10,12H2,1H3;(H,6,7)
InChIKeyXGKIGQMHPNZEMP-UHFFFAOYSA-N
XLogP3.57
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.53
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,7-diazaspiro[3.4]octan-7-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,7-diazaspiro[3.4]octan-7-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,7-diazaspiro[3.4]octan-7-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid (CID 155833697) is 1-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,7-diazaspiro[3.4]octan-7-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,7-diazaspiro[3.4]octan-7-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,7-diazaspiro[3.4]octan-7-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid is Cc1nc(CN2CCC23CCN(C(=O)Cc2cccs2)C3)cs1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,7-diazaspiro[3.4]octan-7-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid?
The InChIKey is XGKIGQMHPNZEMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3OS2.C2HF3O2/c1-13-18-14(11-23-13)10-20-7-5-17(20)4-6-19(12-17)16(21)9-15-3-2-8-22-15;3-2(4,5)1(6)7/h2-3,8,11H,4-7,9-10,12H2,1H3;(H,6,7).
What are the key properties of 1-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,7-diazaspiro[3.4]octan-7-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid?
1-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,7-diazaspiro[3.4]octan-7-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid has a molecular weight of 461.53 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,7-diazaspiro[3.4]octan-7-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155833697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).