7-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(5-methylthiophen-2-yl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid

C19H22F3N3O3S2 — CID 155840941

IUPAC7-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(5-methylthiophen-2-yl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid
SMILESCc1ccc(N2CC3(CCN(Cc4csc(C)n4)C3)CC2=O)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H21N3OS2.C2HF3O2/c1-12-3-4-16(23-12)20-11-17(7-15(20)21)5-6-19(10-17)8-14-9-22-13(2)18-14;3-2(4,5)1(6)7/h3-4,9H,5-8,10-11H2,1-2H3;(H,6,7)
InChIKeyQHCZZLRZWGEYHQ-UHFFFAOYSA-N
MW461.53 g/mol
LogP4.08
Rot. Bonds3

About 7-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(5-methylthiophen-2-yl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid

7-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(5-methylthiophen-2-yl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid (PubChem CID 155840941) has the molecular formula C19H22F3N3O3S2 and a molecular weight of 461.53 g/mol. Its IUPAC name is 7-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(5-methylthiophen-2-yl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name7-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(5-methylthiophen-2-yl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid
PubChem CID155840941
Molecular FormulaC19H22F3N3O3S2
Molecular Weight461.53 g/mol
Exact Mass461.11
IUPAC Name7-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(5-methylthiophen-2-yl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid
SMILESCc1ccc(N2CC3(CCN(Cc4csc(C)n4)C3)CC2=O)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H21N3OS2.C2HF3O2/c1-12-3-4-16(23-12)20-11-17(7-15(20)21)5-6-19(10-17)8-14-9-22-13(2)18-14;3-2(4,5)1(6)7/h3-4,9H,5-8,10-11H2,1-2H3;(H,6,7)
InChIKeyQHCZZLRZWGEYHQ-UHFFFAOYSA-N
XLogP4.08
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.53
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(5-methylthiophen-2-yl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 7-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(5-methylthiophen-2-yl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid (CID 155840941) is 7-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(5-methylthiophen-2-yl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 7-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(5-methylthiophen-2-yl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 7-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(5-methylthiophen-2-yl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid is Cc1ccc(N2CC3(CCN(Cc4csc(C)n4)C3)CC2=O)s1.O=C(O)C(F)(F)F.
What is the InChIKey of 7-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(5-methylthiophen-2-yl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid?
The InChIKey is QHCZZLRZWGEYHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3OS2.C2HF3O2/c1-12-3-4-16(23-12)20-11-17(7-15(20)21)5-6-19(10-17)8-14-9-22-13(2)18-14;3-2(4,5)1(6)7/h3-4,9H,5-8,10-11H2,1-2H3;(H,6,7).
What are the key properties of 7-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(5-methylthiophen-2-yl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid?
7-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(5-methylthiophen-2-yl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid has a molecular weight of 461.53 g/mol, XLogP of 4.08, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(5-methylthiophen-2-yl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155840941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).