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

C20H30F3N3O3S — CID 155867687

IUPAC9-(2-methylpropyl)-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(CC(C)C)CC3)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H29N3OS.C2HF3O2/c1-14(2)11-20-9-4-6-18(8-10-20)7-5-17(22)21(18)12-16-13-23-15(3)19-16;3-2(4,5)1(6)7/h13-14H,4-12H2,1-3H3;(H,6,7)
InChIKeyUHFWLDGSYMTRCY-UHFFFAOYSA-N
MW449.54 g/mol
LogP4.09
Rot. Bonds4

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

9-(2-methylpropyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid (PubChem CID 155867687) has the molecular formula C20H30F3N3O3S and a molecular weight of 449.54 g/mol. Its IUPAC name is 9-(2-methylpropyl)-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-(2-methylpropyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid
PubChem CID155867687
Molecular FormulaC20H30F3N3O3S
Molecular Weight449.54 g/mol
Exact Mass449.20
IUPAC Name9-(2-methylpropyl)-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(CC(C)C)CC3)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H29N3OS.C2HF3O2/c1-14(2)11-20-9-4-6-18(8-10-20)7-5-17(22)21(18)12-16-13-23-15(3)19-16;3-2(4,5)1(6)7/h13-14H,4-12H2,1-3H3;(H,6,7)
InChIKeyUHFWLDGSYMTRCY-UHFFFAOYSA-N
XLogP4.09
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.54
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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
N-(cyclopropylmethyl)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-azaspiro[2.4]heptane-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155826398
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
(3aS,6aR)-1-(cyclopropylmethyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid
CID 155848786
8-(2-Ethoxyacetyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
CID 155854356

Frequently Asked Questions

What is the IUPAC name of 9-(2-methylpropyl)-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-(2-methylpropyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid (CID 155867687) is 9-(2-methylpropyl)-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-(2-methylpropyl)-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-(2-methylpropyl)-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(CC(C)C)CC3)cs1.O=C(O)C(F)(F)F.
What is the InChIKey of 9-(2-methylpropyl)-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 UHFWLDGSYMTRCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3OS.C2HF3O2/c1-14(2)11-20-9-4-6-18(8-10-20)7-5-17(22)21(18)12-16-13-23-15(3)19-16;3-2(4,5)1(6)7/h13-14H,4-12H2,1-3H3;(H,6,7).
What are the key properties of 9-(2-methylpropyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid?
9-(2-methylpropyl)-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 449.54 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-methylpropyl)-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 155867687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).