1-methylsulfonyl-9-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid

C16H24F3N3O5S2 — CID 155828276

IUPAC1-methylsulfonyl-9-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
SMILESCc1nc(CN2CCC3(CC2)COCCN3S(C)(=O)=O)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H23N3O3S2.C2HF3O2/c1-12-15-13(10-21-12)9-16-5-3-14(4-6-16)11-20-8-7-17(14)22(2,18)19;3-2(4,5)1(6)7/h10H,3-9,11H2,1-2H3;(H,6,7)
InChIKeyYKVGWCDGUBOIIY-UHFFFAOYSA-N
MW459.51 g/mol
LogP1.71
Rot. Bonds3

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

1-methylsulfonyl-9-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid (PubChem CID 155828276) has the molecular formula C16H24F3N3O5S2 and a molecular weight of 459.51 g/mol. Its IUPAC name is 1-methylsulfonyl-9-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-methylsulfonyl-9-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
PubChem CID155828276
Molecular FormulaC16H24F3N3O5S2
Molecular Weight459.51 g/mol
Exact Mass459.11
IUPAC Name1-methylsulfonyl-9-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
SMILESCc1nc(CN2CCC3(CC2)COCCN3S(C)(=O)=O)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H23N3O3S2.C2HF3O2/c1-12-15-13(10-21-12)9-16-5-3-14(4-6-16)11-20-8-7-17(14)22(2,18)19;3-2(4,5)1(6)7/h10H,3-9,11H2,1-2H3;(H,6,7)
InChIKeyYKVGWCDGUBOIIY-UHFFFAOYSA-N
XLogP1.71
TPSA100.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.51
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonyl-9-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-methylsulfonyl-9-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid (CID 155828276) is 1-methylsulfonyl-9-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-methylsulfonyl-9-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-methylsulfonyl-9-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid is Cc1nc(CN2CCC3(CC2)COCCN3S(C)(=O)=O)cs1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-methylsulfonyl-9-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
The InChIKey is YKVGWCDGUBOIIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O3S2.C2HF3O2/c1-12-15-13(10-21-12)9-16-5-3-14(4-6-16)11-20-8-7-17(14)22(2,18)19;3-2(4,5)1(6)7/h10H,3-9,11H2,1-2H3;(H,6,7).
What are the key properties of 1-methylsulfonyl-9-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
1-methylsulfonyl-9-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid has a molecular weight of 459.51 g/mol, XLogP of 1.71, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonyl-9-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155828276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).