2-methyl-7-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[3.5]nonan-3-one;2,2,2-trifluoroacetic acid

C14H18F3N3O3S — CID 155851009

IUPAC2-methyl-7-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[3.5]nonan-3-one;2,2,2-trifluoroacetic acid
SMILESCN1CC2(CCN(Cc3nccs3)CC2)C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C12H17N3OS.C2HF3O2/c1-14-9-12(11(14)16)2-5-15(6-3-12)8-10-13-4-7-17-10;3-2(4,5)1(6)7/h4,7H,2-3,5-6,8-9H2,1H3;(H,6,7)
InChIKeyAYSBZVBEBNKADQ-UHFFFAOYSA-N
MW365.38 g/mol
LogP1.83
Rot. Bonds2

About 2-methyl-7-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[3.5]nonan-3-one;2,2,2-trifluoroacetic acid

2-methyl-7-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[3.5]nonan-3-one;2,2,2-trifluoroacetic acid (PubChem CID 155851009) has the molecular formula C14H18F3N3O3S and a molecular weight of 365.38 g/mol. Its IUPAC name is 2-methyl-7-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[3.5]nonan-3-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-methyl-7-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[3.5]nonan-3-one;2,2,2-trifluoroacetic acid
PubChem CID155851009
Molecular FormulaC14H18F3N3O3S
Molecular Weight365.38 g/mol
Exact Mass365.10
IUPAC Name2-methyl-7-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[3.5]nonan-3-one;2,2,2-trifluoroacetic acid
SMILESCN1CC2(CCN(Cc3nccs3)CC2)C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C12H17N3OS.C2HF3O2/c1-14-9-12(11(14)16)2-5-15(6-3-12)8-10-13-4-7-17-10;3-2(4,5)1(6)7/h4,7H,2-3,5-6,8-9H2,1H3;(H,6,7)
InChIKeyAYSBZVBEBNKADQ-UHFFFAOYSA-N
XLogP1.83
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.38
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-Ethyl-8-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one
CID 97370133
2-Methyl-8-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one
CID 97393149
2-Ethyl-8-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
CID 118743510
2-Methyl-8-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
CID 118743530
2-(2-Methylpropyl)-8-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
CID 118743531
N,N-dimethyl-2-[1-oxo-8-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-2-yl]acetamide;2,2,2-trifluoroacetic acid
CID 118744147
1-Methyl-9-(1,3-thiazol-2-ylmethyl)-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
CID 118745117
N-methyl-N-(1,3-thiazol-2-ylmethyl)-1-(2,2,2-trifluoroacetyl)piperidine-4-carboxamide
CID 110715714
N-methyl-N-[2-(1,3-thiazol-2-yl)ethyl]-1-(2,2,2-trifluoroacetyl)piperidine-4-carboxamide
CID 110716020
(3,3-Difluorocyclobutyl)-[2-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]methanone
CID 131685089
1-Ethyl-4-methyl-9-(1,3-thiazol-2-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid
CID 155826377
N,N-dimethyl-9-(1,3-thiazol-2-ylmethyl)-3,9-diazaspiro[5.5]undecane-3-carboxamide;2,2,2-trifluoroacetic acid
CID 155831927

Frequently Asked Questions

What is the IUPAC name of 2-methyl-7-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[3.5]nonan-3-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-methyl-7-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[3.5]nonan-3-one;2,2,2-trifluoroacetic acid (CID 155851009) is 2-methyl-7-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[3.5]nonan-3-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-methyl-7-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[3.5]nonan-3-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-methyl-7-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[3.5]nonan-3-one;2,2,2-trifluoroacetic acid is CN1CC2(CCN(Cc3nccs3)CC2)C1=O.O=C(O)C(F)(F)F.
What is the InChIKey of 2-methyl-7-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[3.5]nonan-3-one;2,2,2-trifluoroacetic acid?
The InChIKey is AYSBZVBEBNKADQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3OS.C2HF3O2/c1-14-9-12(11(14)16)2-5-15(6-3-12)8-10-13-4-7-17-10;3-2(4,5)1(6)7/h4,7H,2-3,5-6,8-9H2,1H3;(H,6,7).
What are the key properties of 2-methyl-7-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[3.5]nonan-3-one;2,2,2-trifluoroacetic acid?
2-methyl-7-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[3.5]nonan-3-one;2,2,2-trifluoroacetic acid has a molecular weight of 365.38 g/mol, XLogP of 1.83, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-7-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[3.5]nonan-3-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155851009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).