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

C19H23F3N4O3S2 — CID 155847202

IUPAC2,7-bis[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid
SMILESCc1nc(CN2CCC3(CC(=O)N(Cc4csc(C)n4)C3)C2)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H22N4OS2.C2HF3O2/c1-12-18-14(8-23-12)6-20-4-3-17(10-20)5-16(22)21(11-17)7-15-9-24-13(2)19-15;3-2(4,5)1(6)7/h8-9H,3-7,10-11H2,1-2H3;(H,6,7)
InChIKeyCXPUWDNOXOLJLM-UHFFFAOYSA-N
MW476.55 g/mol
LogP3.47
Rot. Bonds4

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

2,7-bis[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid (PubChem CID 155847202) has the molecular formula C19H23F3N4O3S2 and a molecular weight of 476.55 g/mol. Its IUPAC name is 2,7-bis[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2,7-bis[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid
PubChem CID155847202
Molecular FormulaC19H23F3N4O3S2
Molecular Weight476.55 g/mol
Exact Mass476.12
IUPAC Name2,7-bis[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid
SMILESCc1nc(CN2CCC3(CC(=O)N(Cc4csc(C)n4)C3)C2)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H22N4OS2.C2HF3O2/c1-12-18-14(8-23-12)6-20-4-3-17(10-20)5-16(22)21(11-17)7-15-9-24-13(2)19-15;3-2(4,5)1(6)7/h8-9H,3-7,10-11H2,1-2H3;(H,6,7)
InChIKeyCXPUWDNOXOLJLM-UHFFFAOYSA-N
XLogP3.47
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.55
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

7-methylsulfonyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid
CID 155855511
9-ethyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
CID 155836446
(5S)-7-(furan-3-ylmethyl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one
CID 97374162
7-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(5-methylthiophen-2-yl)-2,7-diazaspiro[4.4]nonan-3-one
CID 131659854
1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63708198
1,4-dimethyl-9-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one;tris(2,2,2-trifluoroacetic acid)
CID 118747161
7-ethylsulfonyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one
CID 131657994
(5R)-2-(3-fluorophenyl)-7-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one
CID 97373990
(1-methylpyrrol-2-yl)-[7-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid
CID 155856719
2-methyl-4-[[9-(pyridin-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
CID 171689843
2-[(2-methyl-1,3-thiazol-4-yl)methyl]-8-[2-(trifluoromethyl)pyridine-4-carbonyl]-2,8-diazaspiro[4.5]decan-3-one
CID 155874190
2-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-pyrimidin-2-yl-2,7-diazaspiro[4.4]nonan-3-one
CID 118743886

Frequently Asked Questions

What is the IUPAC name of 2,7-bis[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 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) is 2,7-bis[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2,7-bis[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2,7-bis[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid is Cc1nc(CN2CCC3(CC(=O)N(Cc4csc(C)n4)C3)C2)cs1.O=C(O)C(F)(F)F.
What is the InChIKey of 2,7-bis[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid?
The InChIKey is CXPUWDNOXOLJLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4OS2.C2HF3O2/c1-12-18-14(8-23-12)6-20-4-3-17(10-20)5-16(22)21(11-17)7-15-9-24-13(2)19-15;3-2(4,5)1(6)7/h8-9H,3-7,10-11H2,1-2H3;(H,6,7).
What are the key properties of 2,7-bis[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid?
2,7-bis[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid has a molecular weight of 476.55 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-bis[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155847202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).