1-(cyclohexylmethyl)-9-(1,3-thiazol-2-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid

C22H32F3N3O3S — CID 155866244

IUPAC1-(cyclohexylmethyl)-9-(1,3-thiazol-2-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1CCC2(CCCN(Cc3nccs3)CC2)N1CC1CCCCC1
InChIInChI=1S/C20H31N3OS.C2HF3O2/c24-19-7-9-20(23(19)15-17-5-2-1-3-6-17)8-4-12-22(13-10-20)16-18-21-11-14-25-18;3-2(4,5)1(6)7/h11,14,17H,1-10,12-13,15-16H2;(H,6,7)
InChIKeyMMKRHDZDXKIGEV-UHFFFAOYSA-N
MW475.58 g/mol
LogP4.70
Rot. Bonds4

About 1-(cyclohexylmethyl)-9-(1,3-thiazol-2-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid

1-(cyclohexylmethyl)-9-(1,3-thiazol-2-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid (PubChem CID 155866244) has the molecular formula C22H32F3N3O3S and a molecular weight of 475.58 g/mol. Its IUPAC name is 1-(cyclohexylmethyl)-9-(1,3-thiazol-2-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-(cyclohexylmethyl)-9-(1,3-thiazol-2-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid
PubChem CID155866244
Molecular FormulaC22H32F3N3O3S
Molecular Weight475.58 g/mol
Exact Mass475.21
IUPAC Name1-(cyclohexylmethyl)-9-(1,3-thiazol-2-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1CCC2(CCCN(Cc3nccs3)CC2)N1CC1CCCCC1
InChIInChI=1S/C20H31N3OS.C2HF3O2/c24-19-7-9-20(23(19)15-17-5-2-1-3-6-17)8-4-12-22(13-10-20)16-18-21-11-14-25-18;3-2(4,5)1(6)7/h11,14,17H,1-10,12-13,15-16H2;(H,6,7)
InChIKeyMMKRHDZDXKIGEV-UHFFFAOYSA-N
XLogP4.70
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.58
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-Ethyl-9-(1,3-thiazol-2-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one
CID 118745442
2-(2-Methylpropyl)-8-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
CID 118743531
1-(2-Methoxyethyl)-9-(1,3-thiazol-2-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid
CID 118745102
1-Ethyl-9-(1,3-thiazol-2-ylmethyl)-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
CID 118745115
1-Methyl-9-(1,3-thiazol-2-ylmethyl)-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
CID 118745117
1-Ethyl-9-(1,3-thiazol-2-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid
CID 118745441
1-(Cyclopropylmethyl)-9-(1,3-thiazol-2-ylmethyl)-1,9-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)
CID 118746772
(5S,10S)-10-ethyl-1-(2-methoxyethyl)-9-(1,3-thiazol-2-ylmethyl)-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
CID 127023659
(5S,10S)-10-ethyl-1-methyl-9-(1,3-thiazol-2-ylmethyl)-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
CID 127023807
2-Ethyl-7-(2-methylpropanoyl)-10-(1,3-thiazol-2-ylmethyl)-2,7,10-triazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid
CID 155829956
(5S,10S)-10-ethyl-9-(1,3-thiazol-2-ylmethyl)-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
CID 155833245
1-pyrrolidin-1-yl-2-[(1R,5S)-3-(1,3-thiazol-2-ylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155836833

Frequently Asked Questions

What is the IUPAC name of 1-(cyclohexylmethyl)-9-(1,3-thiazol-2-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-(cyclohexylmethyl)-9-(1,3-thiazol-2-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid (CID 155866244) is 1-(cyclohexylmethyl)-9-(1,3-thiazol-2-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-(cyclohexylmethyl)-9-(1,3-thiazol-2-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-(cyclohexylmethyl)-9-(1,3-thiazol-2-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C1CCC2(CCCN(Cc3nccs3)CC2)N1CC1CCCCC1.
What is the InChIKey of 1-(cyclohexylmethyl)-9-(1,3-thiazol-2-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is MMKRHDZDXKIGEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3OS.C2HF3O2/c24-19-7-9-20(23(19)15-17-5-2-1-3-6-17)8-4-12-22(13-10-20)16-18-21-11-14-25-18;3-2(4,5)1(6)7/h11,14,17H,1-10,12-13,15-16H2;(H,6,7).
What are the key properties of 1-(cyclohexylmethyl)-9-(1,3-thiazol-2-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid?
1-(cyclohexylmethyl)-9-(1,3-thiazol-2-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 475.58 g/mol, XLogP of 4.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohexylmethyl)-9-(1,3-thiazol-2-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155866244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).