2-[(3-methylsulfonyl-3,9-diazaspiro[5.5]undecan-9-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid

C16H24F3N3O4S2 — CID 118743023

IUPAC2-[(3-methylsulfonyl-3,9-diazaspiro[5.5]undecan-9-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)N1CCC2(CCN(Cc3nccs3)CC2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H23N3O2S2.C2HF3O2/c1-21(18,19)17-9-4-14(5-10-17)2-7-16(8-3-14)12-13-15-6-11-20-13;3-2(4,5)1(6)7/h6,11H,2-5,7-10,12H2,1H3;(H,6,7)
InChIKeyQKOWJRHPAMSEMO-UHFFFAOYSA-N
MW443.51 g/mol
LogP2.41
Rot. Bonds3

About 2-[(3-methylsulfonyl-3,9-diazaspiro[5.5]undecan-9-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid

2-[(3-methylsulfonyl-3,9-diazaspiro[5.5]undecan-9-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid (PubChem CID 118743023) has the molecular formula C16H24F3N3O4S2 and a molecular weight of 443.51 g/mol. Its IUPAC name is 2-[(3-methylsulfonyl-3,9-diazaspiro[5.5]undecan-9-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[(3-methylsulfonyl-3,9-diazaspiro[5.5]undecan-9-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid
PubChem CID118743023
Molecular FormulaC16H24F3N3O4S2
Molecular Weight443.51 g/mol
Exact Mass443.12
IUPAC Name2-[(3-methylsulfonyl-3,9-diazaspiro[5.5]undecan-9-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)N1CCC2(CCN(Cc3nccs3)CC2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H23N3O2S2.C2HF3O2/c1-21(18,19)17-9-4-14(5-10-17)2-7-16(8-3-14)12-13-15-6-11-20-13;3-2(4,5)1(6)7/h6,11H,2-5,7-10,12H2,1H3;(H,6,7)
InChIKeyQKOWJRHPAMSEMO-UHFFFAOYSA-N
XLogP2.41
TPSA90.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.51
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-methylsulfonyl-3,9-diazaspiro[5.5]undecan-9-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[(3-methylsulfonyl-3,9-diazaspiro[5.5]undecan-9-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid (CID 118743023) is 2-[(3-methylsulfonyl-3,9-diazaspiro[5.5]undecan-9-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[(3-methylsulfonyl-3,9-diazaspiro[5.5]undecan-9-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[(3-methylsulfonyl-3,9-diazaspiro[5.5]undecan-9-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid is CS(=O)(=O)N1CCC2(CCN(Cc3nccs3)CC2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[(3-methylsulfonyl-3,9-diazaspiro[5.5]undecan-9-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid?
The InChIKey is QKOWJRHPAMSEMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O2S2.C2HF3O2/c1-21(18,19)17-9-4-14(5-10-17)2-7-16(8-3-14)12-13-15-6-11-20-13;3-2(4,5)1(6)7/h6,11H,2-5,7-10,12H2,1H3;(H,6,7).
What are the key properties of 2-[(3-methylsulfonyl-3,9-diazaspiro[5.5]undecan-9-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid?
2-[(3-methylsulfonyl-3,9-diazaspiro[5.5]undecan-9-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid has a molecular weight of 443.51 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methylsulfonyl-3,9-diazaspiro[5.5]undecan-9-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118743023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).