2-methyl-4-[(2-propylsulfonyl-2,7-diazaspiro[3.4]octan-7-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid

C16H24F3N3O4S2 — CID 155854636

IUPAC2-methyl-4-[(2-propylsulfonyl-2,7-diazaspiro[3.4]octan-7-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid
SMILESCCCS(=O)(=O)N1CC2(CCN(Cc3csc(C)n3)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H23N3O2S2.C2HF3O2/c1-3-6-21(18,19)17-10-14(11-17)4-5-16(9-14)7-13-8-20-12(2)15-13;3-2(4,5)1(6)7/h8H,3-7,9-11H2,1-2H3;(H,6,7)
InChIKeyKYROTEQBDOYUPX-UHFFFAOYSA-N
MW443.51 g/mol
LogP2.33
Rot. Bonds5

About 2-methyl-4-[(2-propylsulfonyl-2,7-diazaspiro[3.4]octan-7-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid

2-methyl-4-[(2-propylsulfonyl-2,7-diazaspiro[3.4]octan-7-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid (PubChem CID 155854636) has the molecular formula C16H24F3N3O4S2 and a molecular weight of 443.51 g/mol. Its IUPAC name is 2-methyl-4-[(2-propylsulfonyl-2,7-diazaspiro[3.4]octan-7-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-methyl-4-[(2-propylsulfonyl-2,7-diazaspiro[3.4]octan-7-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid
PubChem CID155854636
Molecular FormulaC16H24F3N3O4S2
Molecular Weight443.51 g/mol
Exact Mass443.12
IUPAC Name2-methyl-4-[(2-propylsulfonyl-2,7-diazaspiro[3.4]octan-7-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid
SMILESCCCS(=O)(=O)N1CC2(CCN(Cc3csc(C)n3)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H23N3O2S2.C2HF3O2/c1-3-6-21(18,19)17-10-14(11-17)4-5-16(9-14)7-13-8-20-12(2)15-13;3-2(4,5)1(6)7/h8H,3-7,9-11H2,1-2H3;(H,6,7)
InChIKeyKYROTEQBDOYUPX-UHFFFAOYSA-N
XLogP2.33
TPSA90.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.51
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[(2-propylsulfonyl-2,7-diazaspiro[3.4]octan-7-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-methyl-4-[(2-propylsulfonyl-2,7-diazaspiro[3.4]octan-7-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid (CID 155854636) is 2-methyl-4-[(2-propylsulfonyl-2,7-diazaspiro[3.4]octan-7-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-methyl-4-[(2-propylsulfonyl-2,7-diazaspiro[3.4]octan-7-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-methyl-4-[(2-propylsulfonyl-2,7-diazaspiro[3.4]octan-7-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid is CCCS(=O)(=O)N1CC2(CCN(Cc3csc(C)n3)C2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-methyl-4-[(2-propylsulfonyl-2,7-diazaspiro[3.4]octan-7-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid?
The InChIKey is KYROTEQBDOYUPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O2S2.C2HF3O2/c1-3-6-21(18,19)17-10-14(11-17)4-5-16(9-14)7-13-8-20-12(2)15-13;3-2(4,5)1(6)7/h8H,3-7,9-11H2,1-2H3;(H,6,7).
What are the key properties of 2-methyl-4-[(2-propylsulfonyl-2,7-diazaspiro[3.4]octan-7-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid?
2-methyl-4-[(2-propylsulfonyl-2,7-diazaspiro[3.4]octan-7-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid has a molecular weight of 443.51 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[(2-propylsulfonyl-2,7-diazaspiro[3.4]octan-7-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155854636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).