N-propan-2-yl-2-[8-(thiophen-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]acetamide;2,2,2-trifluoroacetic acid

C20H29F3N2O4S — CID 118743995

IUPACN-propan-2-yl-2-[8-(thiophen-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]acetamide;2,2,2-trifluoroacetic acid
SMILESCC(C)NC(=O)CC1COC2(CCN(Cc3cccs3)CC2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H28N2O2S.C2HF3O2/c1-14(2)19-17(21)10-15-11-18(22-13-15)5-7-20(8-6-18)12-16-4-3-9-23-16;3-2(4,5)1(6)7/h3-4,9,14-15H,5-8,10-13H2,1-2H3,(H,19,21);(H,6,7)
InChIKeyFERDJCBGPVPDLC-UHFFFAOYSA-N
MW450.52 g/mol
LogP3.67
Rot. Bonds5

About N-propan-2-yl-2-[8-(thiophen-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]acetamide;2,2,2-trifluoroacetic acid

N-propan-2-yl-2-[8-(thiophen-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]acetamide;2,2,2-trifluoroacetic acid (PubChem CID 118743995) has the molecular formula C20H29F3N2O4S and a molecular weight of 450.52 g/mol. Its IUPAC name is N-propan-2-yl-2-[8-(thiophen-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-propan-2-yl-2-[8-(thiophen-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]acetamide;2,2,2-trifluoroacetic acid
PubChem CID118743995
Molecular FormulaC20H29F3N2O4S
Molecular Weight450.52 g/mol
Exact Mass450.18
IUPAC NameN-propan-2-yl-2-[8-(thiophen-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]acetamide;2,2,2-trifluoroacetic acid
SMILESCC(C)NC(=O)CC1COC2(CCN(Cc3cccs3)CC2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H28N2O2S.C2HF3O2/c1-14(2)19-17(21)10-15-11-18(22-13-15)5-7-20(8-6-18)12-16-4-3-9-23-16;3-2(4,5)1(6)7/h3-4,9,14-15H,5-8,10-13H2,1-2H3,(H,19,21);(H,6,7)
InChIKeyFERDJCBGPVPDLC-UHFFFAOYSA-N
XLogP3.67
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.52
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-propan-2-yl-2-[8-(thiophen-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]acetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-propan-2-yl-2-[8-(thiophen-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]acetamide;2,2,2-trifluoroacetic acid (CID 118743995) is N-propan-2-yl-2-[8-(thiophen-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]acetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-propan-2-yl-2-[8-(thiophen-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]acetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-propan-2-yl-2-[8-(thiophen-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]acetamide;2,2,2-trifluoroacetic acid is CC(C)NC(=O)CC1COC2(CCN(Cc3cccs3)CC2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of N-propan-2-yl-2-[8-(thiophen-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]acetamide;2,2,2-trifluoroacetic acid?
The InChIKey is FERDJCBGPVPDLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O2S.C2HF3O2/c1-14(2)19-17(21)10-15-11-18(22-13-15)5-7-20(8-6-18)12-16-4-3-9-23-16;3-2(4,5)1(6)7/h3-4,9,14-15H,5-8,10-13H2,1-2H3,(H,19,21);(H,6,7).
What are the key properties of N-propan-2-yl-2-[8-(thiophen-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]acetamide;2,2,2-trifluoroacetic acid?
N-propan-2-yl-2-[8-(thiophen-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 450.52 g/mol, XLogP of 3.67, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-propan-2-yl-2-[8-(thiophen-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118743995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).