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

C16H18F3N5O3S2 — CID 155855448

IUPAC2-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-(1,3,4-thiadiazol-2-yl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid
SMILESCc1nc(CN2CC3(CCN(c4nncs4)C3)CC2=O)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H17N5OS2.C2HF3O2/c1-10-16-11(6-21-10)5-19-8-14(4-12(19)20)2-3-18(7-14)13-17-15-9-22-13;3-2(4,5)1(6)7/h6,9H,2-5,7-8H2,1H3;(H,6,7)
InChIKeyASRAEKIADDUXHU-UHFFFAOYSA-N
MW449.48 g/mol
LogP2.57
Rot. Bonds3

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

2-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-(1,3,4-thiadiazol-2-yl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid (PubChem CID 155855448) has the molecular formula C16H18F3N5O3S2 and a molecular weight of 449.48 g/mol. Its IUPAC name is 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-(1,3,4-thiadiazol-2-yl)-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-(1,3,4-thiadiazol-2-yl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid
PubChem CID155855448
Molecular FormulaC16H18F3N5O3S2
Molecular Weight449.48 g/mol
Exact Mass449.08
IUPAC Name2-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-(1,3,4-thiadiazol-2-yl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid
SMILESCc1nc(CN2CC3(CCN(c4nncs4)C3)CC2=O)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H17N5OS2.C2HF3O2/c1-10-16-11(6-21-10)5-19-8-14(4-12(19)20)2-3-18(7-14)13-17-15-9-22-13;3-2(4,5)1(6)7/h6,9H,2-5,7-8H2,1H3;(H,6,7)
InChIKeyASRAEKIADDUXHU-UHFFFAOYSA-N
XLogP2.57
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.48
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-(1,3,4-thiadiazol-2-yl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

2-[(3aS,6aR)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-1,3,4-thiadiazole;bis(2,2,2-trifluoroacetic acid)
CID 127023744
2-[(2-Methyl-1,3-thiazol-4-yl)methyl]-7-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid
CID 155836820
2,7-Bis[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid
CID 155847202
(5R)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-(1,3,4-thiadiazol-2-yl)-2,7-diazaspiro[4.4]nonan-3-one
CID 97502063
(5S)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-(1,3,4-thiadiazol-2-yl)-2,7-diazaspiro[4.4]nonan-3-one
CID 97502064
2-[(2-Methyl-1,3-thiazol-4-yl)methyl]-7-(1,3,4-thiadiazol-2-yl)-2,7-diazaspiro[4.4]nonan-3-one
CID 131652910

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-(1,3,4-thiadiazol-2-yl)-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-(1,3,4-thiadiazol-2-yl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid (CID 155855448) is 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-(1,3,4-thiadiazol-2-yl)-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-(1,3,4-thiadiazol-2-yl)-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-(1,3,4-thiadiazol-2-yl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid is Cc1nc(CN2CC3(CCN(c4nncs4)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-(1,3,4-thiadiazol-2-yl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid?
The InChIKey is ASRAEKIADDUXHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5OS2.C2HF3O2/c1-10-16-11(6-21-10)5-19-8-14(4-12(19)20)2-3-18(7-14)13-17-15-9-22-13;3-2(4,5)1(6)7/h6,9H,2-5,7-8H2,1H3;(H,6,7).
What are the key properties of 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-(1,3,4-thiadiazol-2-yl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid?
2-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-(1,3,4-thiadiazol-2-yl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid has a molecular weight of 449.48 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-(1,3,4-thiadiazol-2-yl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155855448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).