N-[[(5R,7S)-2-(1,3-thiazol-2-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid

C16H24F3N3O5S2 — CID 155849802

IUPACN-[[(5R,7S)-2-(1,3-thiazol-2-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)NC[C@@H]1CCC[C@]2(CCN(Cc3nccs3)C2)O1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H23N3O3S2.C2HF3O2/c1-22(18,19)16-9-12-3-2-4-14(20-12)5-7-17(11-14)10-13-15-6-8-21-13;3-2(4,5)1(6)7/h6,8,12,16H,2-5,7,9-11H2,1H3;(H,6,7)/t12-,14+;/m0./s1
InChIKeyDXCSEUYQXRMIDB-DSHXVJGRSA-N
MW459.51 g/mol
LogP1.84
Rot. Bonds5

About N-[[(5R,7S)-2-(1,3-thiazol-2-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid

N-[[(5R,7S)-2-(1,3-thiazol-2-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 155849802) has the molecular formula C16H24F3N3O5S2 and a molecular weight of 459.51 g/mol. Its IUPAC name is N-[[(5R,7S)-2-(1,3-thiazol-2-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[[(5R,7S)-2-(1,3-thiazol-2-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid
PubChem CID155849802
Molecular FormulaC16H24F3N3O5S2
Molecular Weight459.51 g/mol
Exact Mass459.11
IUPAC NameN-[[(5R,7S)-2-(1,3-thiazol-2-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)NC[C@@H]1CCC[C@]2(CCN(Cc3nccs3)C2)O1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H23N3O3S2.C2HF3O2/c1-22(18,19)16-9-12-3-2-4-14(20-12)5-7-17(11-14)10-13-15-6-8-21-13;3-2(4,5)1(6)7/h6,8,12,16H,2-5,7,9-11H2,1H3;(H,6,7)/t12-,14+;/m0./s1
InChIKeyDXCSEUYQXRMIDB-DSHXVJGRSA-N
XLogP1.84
TPSA108.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.51
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[(5R,7S)-2-(1,3-thiazol-2-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[[(5R,7S)-2-(1,3-thiazol-2-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid (CID 155849802) is N-[[(5R,7S)-2-(1,3-thiazol-2-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[[(5R,7S)-2-(1,3-thiazol-2-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[[(5R,7S)-2-(1,3-thiazol-2-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid is CS(=O)(=O)NC[C@@H]1CCC[C@]2(CCN(Cc3nccs3)C2)O1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[[(5R,7S)-2-(1,3-thiazol-2-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is DXCSEUYQXRMIDB-DSHXVJGRSA-N. The full InChI is InChI=1S/C14H23N3O3S2.C2HF3O2/c1-22(18,19)16-9-12-3-2-4-14(20-12)5-7-17(11-14)10-13-15-6-8-21-13;3-2(4,5)1(6)7/h6,8,12,16H,2-5,7,9-11H2,1H3;(H,6,7)/t12-,14+;/m0./s1.
What are the key properties of N-[[(5R,7S)-2-(1,3-thiazol-2-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid?
N-[[(5R,7S)-2-(1,3-thiazol-2-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 459.51 g/mol, XLogP of 1.84, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(5R,7S)-2-(1,3-thiazol-2-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155849802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).