8-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid

C15H20F3N3O3S — CID 155845691

IUPAC8-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
SMILESCc1nc(CN2CCC3(CCNC3=O)CC2)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H19N3OS.C2HF3O2/c1-10-15-11(9-18-10)8-16-6-3-13(4-7-16)2-5-14-12(13)17;3-2(4,5)1(6)7/h9H,2-8H2,1H3,(H,14,17);(H,6,7)
InChIKeyZJAFKNCPQBVXQC-UHFFFAOYSA-N
MW379.40 g/mol
LogP2.19
Rot. Bonds2

About 8-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid

8-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid (PubChem CID 155845691) has the molecular formula C15H20F3N3O3S and a molecular weight of 379.40 g/mol. Its IUPAC name is 8-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name8-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
PubChem CID155845691
Molecular FormulaC15H20F3N3O3S
Molecular Weight379.40 g/mol
Exact Mass379.12
IUPAC Name8-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
SMILESCc1nc(CN2CCC3(CCNC3=O)CC2)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H19N3OS.C2HF3O2/c1-10-15-11(9-18-10)8-16-6-3-13(4-7-16)2-5-14-12(13)17;3-2(4,5)1(6)7/h9H,2-8H2,1H3,(H,14,17);(H,6,7)
InChIKeyZJAFKNCPQBVXQC-UHFFFAOYSA-N
XLogP2.19
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.40
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-N-propylpiperidine-4-carboxamide
CID 53518138
1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-N-propylpiperidine-4-carboxamide
CID 53519126
1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-N-propylpiperidine-4-carboxamide
CID 53519583
1-Ethyl-4-methyl-9-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid
CID 118744417
N-[(4-methyl-1,3-thiazol-2-yl)methyl]-1-(2,2,2-trifluoroethyl)piperidine-4-carboxamide
CID 53513342
N-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-(3,3,3-trifluoropropyl)piperidine-4-carboxamide
CID 53544551
N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 55227646
1-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-4-carbonyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 56514508
N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 63710931
N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(2,2,2-trifluoroethyl)piperidine-4-carboxamide
CID 86853856
N-(1,3-thiazol-4-ylmethyl)-1-(2,2,2-trifluoroacetyl)piperidine-4-carboxamide
CID 110717374
N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(2,2,2-trifluoroacetyl)piperidine-4-carboxamide
CID 110717422

Frequently Asked Questions

What is the IUPAC name of 8-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 8-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid (CID 155845691) is 8-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 8-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 8-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid is Cc1nc(CN2CCC3(CCNC3=O)CC2)cs1.O=C(O)C(F)(F)F.
What is the InChIKey of 8-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid?
The InChIKey is ZJAFKNCPQBVXQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3OS.C2HF3O2/c1-10-15-11(9-18-10)8-16-6-3-13(4-7-16)2-5-14-12(13)17;3-2(4,5)1(6)7/h9H,2-8H2,1H3,(H,14,17);(H,6,7).
What are the key properties of 8-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid?
8-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 379.40 g/mol, XLogP of 2.19, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155845691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).