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

C17H25F3N2O5S2 — CID 155833203

IUPACN-[[(5R,7S)-2-(thiophen-3-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(Cc3ccsc3)C2)O1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H24N2O3S2.C2HF3O2/c1-22(18,19)16-9-14-3-2-5-15(20-14)6-7-17(12-15)10-13-4-8-21-11-13;3-2(4,5)1(6)7/h4,8,11,14,16H,2-3,5-7,9-10,12H2,1H3;(H,6,7)/t14-,15+;/m0./s1
InChIKeyRETQGTJTOFVVBP-LDXVYITESA-N
MW458.52 g/mol
LogP2.44
Rot. Bonds5

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

N-[[(5R,7S)-2-(thiophen-3-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 155833203) has the molecular formula C17H25F3N2O5S2 and a molecular weight of 458.52 g/mol. Its IUPAC name is N-[[(5R,7S)-2-(thiophen-3-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[[(5R,7S)-2-(thiophen-3-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid
PubChem CID155833203
Molecular FormulaC17H25F3N2O5S2
Molecular Weight458.52 g/mol
Exact Mass458.12
IUPAC NameN-[[(5R,7S)-2-(thiophen-3-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(Cc3ccsc3)C2)O1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H24N2O3S2.C2HF3O2/c1-22(18,19)16-9-14-3-2-5-15(20-14)6-7-17(12-15)10-13-4-8-21-11-13;3-2(4,5)1(6)7/h4,8,11,14,16H,2-3,5-7,9-10,12H2,1H3;(H,6,7)/t14-,15+;/m0./s1
InChIKeyRETQGTJTOFVVBP-LDXVYITESA-N
XLogP2.44
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of N-[[(5R,7S)-2-(thiophen-3-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-(thiophen-3-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid (CID 155833203) is N-[[(5R,7S)-2-(thiophen-3-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-(thiophen-3-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-(thiophen-3-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(Cc3ccsc3)C2)O1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[[(5R,7S)-2-(thiophen-3-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is RETQGTJTOFVVBP-LDXVYITESA-N. The full InChI is InChI=1S/C15H24N2O3S2.C2HF3O2/c1-22(18,19)16-9-14-3-2-5-15(20-14)6-7-17(12-15)10-13-4-8-21-11-13;3-2(4,5)1(6)7/h4,8,11,14,16H,2-3,5-7,9-10,12H2,1H3;(H,6,7)/t14-,15+;/m0./s1.
What are the key properties of N-[[(5R,7S)-2-(thiophen-3-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid?
N-[[(5R,7S)-2-(thiophen-3-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 458.52 g/mol, XLogP of 2.44, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(5R,7S)-2-(thiophen-3-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155833203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).