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

C19H24F3N3O5S — CID 155855021

IUPAC2-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-[(2R)-oxolane-2-carbonyl]-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid
SMILESCc1nc(CN2CC3(CCN(C(=O)[C@H]4CCCO4)C3)CC2=O)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H23N3O3S.C2HF3O2/c1-12-18-13(9-24-12)8-20-11-17(7-15(20)21)4-5-19(10-17)16(22)14-3-2-6-23-14;3-2(4,5)1(6)7/h9,14H,2-8,10-11H2,1H3;(H,6,7)/t14-,17?;/m1./s1
InChIKeyDLUUHIXEAWINSA-JOZUQTIUSA-N
MW463.48 g/mol
LogP2.21
Rot. Bonds3

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

2-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-[(2R)-oxolane-2-carbonyl]-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid (PubChem CID 155855021) has the molecular formula C19H24F3N3O5S and a molecular weight of 463.48 g/mol. Its IUPAC name is 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-[(2R)-oxolane-2-carbonyl]-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-[(2R)-oxolane-2-carbonyl]-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid
PubChem CID155855021
Molecular FormulaC19H24F3N3O5S
Molecular Weight463.48 g/mol
Exact Mass463.14
IUPAC Name2-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-[(2R)-oxolane-2-carbonyl]-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid
SMILESCc1nc(CN2CC3(CCN(C(=O)[C@H]4CCCO4)C3)CC2=O)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H23N3O3S.C2HF3O2/c1-12-18-13(9-24-12)8-20-11-17(7-15(20)21)4-5-19(10-17)16(22)14-3-2-6-23-14;3-2(4,5)1(6)7/h9,14H,2-8,10-11H2,1H3;(H,6,7)/t14-,17?;/m1./s1
InChIKeyDLUUHIXEAWINSA-JOZUQTIUSA-N
XLogP2.21
TPSA100.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.48
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-[(2R)-oxolane-2-carbonyl]-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-[(2R)-oxolane-2-carbonyl]-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid (CID 155855021) is 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-[(2R)-oxolane-2-carbonyl]-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-[(2R)-oxolane-2-carbonyl]-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-[(2R)-oxolane-2-carbonyl]-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid is Cc1nc(CN2CC3(CCN(C(=O)[C@H]4CCCO4)C3)CC2=O)cs1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-[(2R)-oxolane-2-carbonyl]-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid?
The InChIKey is DLUUHIXEAWINSA-JOZUQTIUSA-N. The full InChI is InChI=1S/C17H23N3O3S.C2HF3O2/c1-12-18-13(9-24-12)8-20-11-17(7-15(20)21)4-5-19(10-17)16(22)14-3-2-6-23-14;3-2(4,5)1(6)7/h9,14H,2-8,10-11H2,1H3;(H,6,7)/t14-,17?;/m1./s1.
What are the key properties of 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-[(2R)-oxolane-2-carbonyl]-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid?
2-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-[(2R)-oxolane-2-carbonyl]-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid has a molecular weight of 463.48 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-[(2R)-oxolane-2-carbonyl]-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155855021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).