10-methylsulfonyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-oxa-2,10-diazaspiro[4.6]undecane;2,2,2-trifluoroacetic acid

C16H24F3N3O5S2 — CID 155842759

IUPAC10-methylsulfonyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-oxa-2,10-diazaspiro[4.6]undecane;2,2,2-trifluoroacetic acid
SMILESCc1nc(CN2CCC3(COCCN(S(C)(=O)=O)C3)C2)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H23N3O3S2.C2HF3O2/c1-12-15-13(8-21-12)7-16-4-3-14(9-16)10-17(22(2,18)19)5-6-20-11-14;3-2(4,5)1(6)7/h8H,3-7,9-11H2,1-2H3;(H,6,7)
InChIKeyOPMNYIZUOQXANZ-UHFFFAOYSA-N
MW459.51 g/mol
LogP1.57
Rot. Bonds3

About 10-methylsulfonyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-oxa-2,10-diazaspiro[4.6]undecane;2,2,2-trifluoroacetic acid

10-methylsulfonyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-oxa-2,10-diazaspiro[4.6]undecane;2,2,2-trifluoroacetic acid (PubChem CID 155842759) has the molecular formula C16H24F3N3O5S2 and a molecular weight of 459.51 g/mol. Its IUPAC name is 10-methylsulfonyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-oxa-2,10-diazaspiro[4.6]undecane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name10-methylsulfonyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-oxa-2,10-diazaspiro[4.6]undecane;2,2,2-trifluoroacetic acid
PubChem CID155842759
Molecular FormulaC16H24F3N3O5S2
Molecular Weight459.51 g/mol
Exact Mass459.11
IUPAC Name10-methylsulfonyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-oxa-2,10-diazaspiro[4.6]undecane;2,2,2-trifluoroacetic acid
SMILESCc1nc(CN2CCC3(COCCN(S(C)(=O)=O)C3)C2)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H23N3O3S2.C2HF3O2/c1-12-15-13(8-21-12)7-16-4-3-14(9-16)10-17(22(2,18)19)5-6-20-11-14;3-2(4,5)1(6)7/h8H,3-7,9-11H2,1-2H3;(H,6,7)
InChIKeyOPMNYIZUOQXANZ-UHFFFAOYSA-N
XLogP1.57
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 ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 10-methylsulfonyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-oxa-2,10-diazaspiro[4.6]undecane;2,2,2-trifluoroacetic acid?
The IUPAC name of 10-methylsulfonyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-oxa-2,10-diazaspiro[4.6]undecane;2,2,2-trifluoroacetic acid (CID 155842759) is 10-methylsulfonyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-oxa-2,10-diazaspiro[4.6]undecane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 10-methylsulfonyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-oxa-2,10-diazaspiro[4.6]undecane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 10-methylsulfonyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-oxa-2,10-diazaspiro[4.6]undecane;2,2,2-trifluoroacetic acid is Cc1nc(CN2CCC3(COCCN(S(C)(=O)=O)C3)C2)cs1.O=C(O)C(F)(F)F.
What is the InChIKey of 10-methylsulfonyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-oxa-2,10-diazaspiro[4.6]undecane;2,2,2-trifluoroacetic acid?
The InChIKey is OPMNYIZUOQXANZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O3S2.C2HF3O2/c1-12-15-13(8-21-12)7-16-4-3-14(9-16)10-17(22(2,18)19)5-6-20-11-14;3-2(4,5)1(6)7/h8H,3-7,9-11H2,1-2H3;(H,6,7).
What are the key properties of 10-methylsulfonyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-oxa-2,10-diazaspiro[4.6]undecane;2,2,2-trifluoroacetic acid?
10-methylsulfonyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-oxa-2,10-diazaspiro[4.6]undecane;2,2,2-trifluoroacetic acid has a molecular weight of 459.51 g/mol, XLogP of 1.57, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10-methylsulfonyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-oxa-2,10-diazaspiro[4.6]undecane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155842759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).