9-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,9-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid

C16H22F3N3O3S — CID 155842102

IUPAC9-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,9-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid
SMILESCc1nc(CN2CCC3(CCCC(=O)N3)CC2)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H21N3OS.C2HF3O2/c1-11-15-12(10-19-11)9-17-7-5-14(6-8-17)4-2-3-13(18)16-14;3-2(4,5)1(6)7/h10H,2-9H2,1H3,(H,16,18);(H,6,7)
InChIKeyZZXQIWNUFHIRNA-UHFFFAOYSA-N
MW393.43 g/mol
LogP2.72
Rot. Bonds2

About 9-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,9-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid

9-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,9-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid (PubChem CID 155842102) has the molecular formula C16H22F3N3O3S and a molecular weight of 393.43 g/mol. Its IUPAC name is 9-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,9-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name9-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,9-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid
PubChem CID155842102
Molecular FormulaC16H22F3N3O3S
Molecular Weight393.43 g/mol
Exact Mass393.13
IUPAC Name9-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,9-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid
SMILESCc1nc(CN2CCC3(CCCC(=O)N3)CC2)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H21N3OS.C2HF3O2/c1-11-15-12(10-19-11)9-17-7-5-14(6-8-17)4-2-3-13(18)16-14;3-2(4,5)1(6)7/h10H,2-9H2,1H3,(H,16,18);(H,6,7)
InChIKeyZZXQIWNUFHIRNA-UHFFFAOYSA-N
XLogP2.72
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.43
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[2-[1-(cyclohexanecarbonyl)piperidin-3-yl]-1,3-thiazol-4-yl]methyl]acetamide
CID 53149401
N-({2-[1-(cyclohexylcarbonyl)piperidin-3-yl]-1,3-thiazol-4-yl}methyl)-2-methylpropanamide
CID 71842083
4-Methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-propan-2-yl-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid
CID 118744416
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
4-Methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-propanoyl-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid
CID 118744421
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
3-[4-[(2-Tert-butyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl]-6-(trifluoromethyl)piperidin-2-one
CID 112842852
1-[(2-Methyl-1,3-thiazol-4-yl)methyl]-9-(3,3,3-trifluoropropanoyl)-1,4,9-triazaspiro[5.5]undecan-5-one
CID 134073005
(3aR,7aR)-1-(cyclopentylmethyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid
CID 155825343
9-[(2-Methyl-1,3-thiazol-4-yl)methyl]-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid
CID 155833871
1-[1-[(2-Methyl-1,3-thiazol-4-yl)methyl]-1,8-diazaspiro[4.5]decan-8-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155834789
1-(2-Methoxyethyl)-8-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid
CID 155835414

Frequently Asked Questions

What is the IUPAC name of 9-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,9-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 9-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,9-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid (CID 155842102) is 9-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,9-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 9-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,9-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 9-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,9-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid is Cc1nc(CN2CCC3(CCCC(=O)N3)CC2)cs1.O=C(O)C(F)(F)F.
What is the InChIKey of 9-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,9-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is ZZXQIWNUFHIRNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3OS.C2HF3O2/c1-11-15-12(10-19-11)9-17-7-5-14(6-8-17)4-2-3-13(18)16-14;3-2(4,5)1(6)7/h10H,2-9H2,1H3,(H,16,18);(H,6,7).
What are the key properties of 9-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,9-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid?
9-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,9-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 393.43 g/mol, XLogP of 2.72, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,9-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155842102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).