9-(cyclohexylmethyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid

C23H34F3N3O3S — CID 155868235

IUPAC9-(cyclohexylmethyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid
SMILESCc1nc(CN2C(=O)CCC23CCCN(CC2CCCCC2)CC3)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H33N3OS.C2HF3O2/c1-17-22-19(16-26-17)15-24-20(25)8-10-21(24)9-5-12-23(13-11-21)14-18-6-3-2-4-7-18;3-2(4,5)1(6)7/h16,18H,2-15H2,1H3;(H,6,7)
InChIKeyHKQINGQMTLMOIA-UHFFFAOYSA-N
MW489.60 g/mol
LogP5.01
Rot. Bonds4

About 9-(cyclohexylmethyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid

9-(cyclohexylmethyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid (PubChem CID 155868235) has the molecular formula C23H34F3N3O3S and a molecular weight of 489.60 g/mol. Its IUPAC name is 9-(cyclohexylmethyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name9-(cyclohexylmethyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid
PubChem CID155868235
Molecular FormulaC23H34F3N3O3S
Molecular Weight489.60 g/mol
Exact Mass489.23
IUPAC Name9-(cyclohexylmethyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid
SMILESCc1nc(CN2C(=O)CCC23CCCN(CC2CCCCC2)CC3)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H33N3OS.C2HF3O2/c1-17-22-19(16-26-17)15-24-20(25)8-10-21(24)9-5-12-23(13-11-21)14-18-6-3-2-4-7-18;3-2(4,5)1(6)7/h16,18H,2-15H2,1H3;(H,6,7)
InChIKeyHKQINGQMTLMOIA-UHFFFAOYSA-N
XLogP5.01
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.60
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 9-(cyclohexylmethyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-Cyclopentyl-1-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]ethanone
CID 56812935
8-(2-Methoxyethyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)
CID 118745980
(5R)-9-[(3,3-difluorocyclobutyl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,9-diazaspiro[4.6]undecan-2-one
CID 129546585
(5S)-9-[(3,3-difluorocyclobutyl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,9-diazaspiro[4.6]undecan-2-one
CID 129546586
9-[(3,3-Difluorocyclobutyl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,9-diazaspiro[4.6]undecan-2-one
CID 131678857
2-(3,3-Difluorocyclobutyl)-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]ethanone
CID 154759958
(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
9-(Cyclohexylmethyl)-4-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid
CID 155844749
9-[(2-Methyl-1,3-thiazol-4-yl)methyl]-2-prop-2-enyl-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
CID 155854358
8-(2-Methoxyacetyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
CID 155854536

Frequently Asked Questions

What is the IUPAC name of 9-(cyclohexylmethyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 9-(cyclohexylmethyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid (CID 155868235) is 9-(cyclohexylmethyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 9-(cyclohexylmethyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 9-(cyclohexylmethyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid is Cc1nc(CN2C(=O)CCC23CCCN(CC2CCCCC2)CC3)cs1.O=C(O)C(F)(F)F.
What is the InChIKey of 9-(cyclohexylmethyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is HKQINGQMTLMOIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3OS.C2HF3O2/c1-17-22-19(16-26-17)15-24-20(25)8-10-21(24)9-5-12-23(13-11-21)14-18-6-3-2-4-7-18;3-2(4,5)1(6)7/h16,18H,2-15H2,1H3;(H,6,7).
What are the key properties of 9-(cyclohexylmethyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid?
9-(cyclohexylmethyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 489.60 g/mol, XLogP of 5.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(cyclohexylmethyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155868235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).