8-methylsulfonyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid

C16H22F3N3O5S2 — CID 155854844

IUPAC8-methylsulfonyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
SMILESCc1nc(CN2C(=O)CCC23CCN(S(C)(=O)=O)CC3)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H21N3O3S2.C2HF3O2/c1-11-15-12(10-21-11)9-17-13(18)3-4-14(17)5-7-16(8-6-14)22(2,19)20;3-2(4,5)1(6)7/h10H,3-9H2,1-2H3;(H,6,7)
InChIKeyLRQURIWDLSIBOE-UHFFFAOYSA-N
MW457.50 g/mol
LogP2.00
Rot. Bonds3

About 8-methylsulfonyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid

8-methylsulfonyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid (PubChem CID 155854844) has the molecular formula C16H22F3N3O5S2 and a molecular weight of 457.50 g/mol. Its IUPAC name is 8-methylsulfonyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name8-methylsulfonyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
PubChem CID155854844
Molecular FormulaC16H22F3N3O5S2
Molecular Weight457.50 g/mol
Exact Mass457.10
IUPAC Name8-methylsulfonyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
SMILESCc1nc(CN2C(=O)CCC23CCN(S(C)(=O)=O)CC3)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H21N3O3S2.C2HF3O2/c1-11-15-12(10-21-11)9-17-13(18)3-4-14(17)5-7-16(8-6-14)22(2,19)20;3-2(4,5)1(6)7/h10H,3-9H2,1-2H3;(H,6,7)
InChIKeyLRQURIWDLSIBOE-UHFFFAOYSA-N
XLogP2.00
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.50
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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
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
N-methyl-3-(3-methylpiperidin-1-yl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]propanamide;2,2,2-trifluoroacetic acid
CID 154891616
2-(2-Methoxyethyl)-8-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
CID 155823594
(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-Cyclopropylsulfonyl-1-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid
CID 155828738
N,N-dimethyl-2-[8-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-2-yl]acetamide;2,2,2-trifluoroacetic acid
CID 155832911
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,7aS)-N,N-dimethyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-sulfonamide;2,2,2-trifluoroacetic acid
CID 155840663
2-(2-Methoxyethyl)-9-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
CID 155846617
1-[1'-Methylsulfonyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]spiro[2,3a,5,6,7,7a-hexahydropyrrolo[3,2-b]pyridine-3,3'-pyrrolidine]-1-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155848934

Frequently Asked Questions

What is the IUPAC name of 8-methylsulfonyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 8-methylsulfonyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid (CID 155854844) is 8-methylsulfonyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 8-methylsulfonyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 8-methylsulfonyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid is Cc1nc(CN2C(=O)CCC23CCN(S(C)(=O)=O)CC3)cs1.O=C(O)C(F)(F)F.
What is the InChIKey of 8-methylsulfonyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is LRQURIWDLSIBOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3S2.C2HF3O2/c1-11-15-12(10-21-11)9-17-13(18)3-4-14(17)5-7-16(8-6-14)22(2,19)20;3-2(4,5)1(6)7/h10H,3-9H2,1-2H3;(H,6,7).
What are the key properties of 8-methylsulfonyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
8-methylsulfonyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 457.50 g/mol, XLogP of 2.00, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methylsulfonyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155854844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).