N-(thiophen-2-ylmethyl)-8-oxa-2-azaspiro[4.5]decane-4-carboxamide;2,2,2-trifluoroacetic acid

C16H21F3N2O4S — CID 118743518

IUPACN-(thiophen-2-ylmethyl)-8-oxa-2-azaspiro[4.5]decane-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NCc1cccs1)C1CNCC12CCOCC2.O=C(O)C(F)(F)F
InChIInChI=1S/C14H20N2O2S.C2HF3O2/c17-13(16-8-11-2-1-7-19-11)12-9-15-10-14(12)3-5-18-6-4-14;3-2(4,5)1(6)7/h1-2,7,12,15H,3-6,8-10H2,(H,16,17);(H,6,7)
InChIKeyRQCVIWZOPJQUMM-UHFFFAOYSA-N
MW394.42 g/mol
LogP2.01
Rot. Bonds3

About N-(thiophen-2-ylmethyl)-8-oxa-2-azaspiro[4.5]decane-4-carboxamide;2,2,2-trifluoroacetic acid

N-(thiophen-2-ylmethyl)-8-oxa-2-azaspiro[4.5]decane-4-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 118743518) has the molecular formula C16H21F3N2O4S and a molecular weight of 394.42 g/mol. Its IUPAC name is N-(thiophen-2-ylmethyl)-8-oxa-2-azaspiro[4.5]decane-4-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(thiophen-2-ylmethyl)-8-oxa-2-azaspiro[4.5]decane-4-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID118743518
Molecular FormulaC16H21F3N2O4S
Molecular Weight394.42 g/mol
Exact Mass394.12
IUPAC NameN-(thiophen-2-ylmethyl)-8-oxa-2-azaspiro[4.5]decane-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NCc1cccs1)C1CNCC12CCOCC2.O=C(O)C(F)(F)F
InChIInChI=1S/C14H20N2O2S.C2HF3O2/c17-13(16-8-11-2-1-7-19-11)12-9-15-10-14(12)3-5-18-6-4-14;3-2(4,5)1(6)7/h1-2,7,12,15H,3-6,8-10H2,(H,16,17);(H,6,7)
InChIKeyRQCVIWZOPJQUMM-UHFFFAOYSA-N
XLogP2.01
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.42
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(thiophen-2-ylmethyl)-8-oxa-2-azaspiro[4.5]decane-4-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(thiophen-2-ylmethyl)-8-oxa-2-azaspiro[4.5]decane-4-carboxamide;2,2,2-trifluoroacetic acid (CID 118743518) is N-(thiophen-2-ylmethyl)-8-oxa-2-azaspiro[4.5]decane-4-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(thiophen-2-ylmethyl)-8-oxa-2-azaspiro[4.5]decane-4-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(thiophen-2-ylmethyl)-8-oxa-2-azaspiro[4.5]decane-4-carboxamide;2,2,2-trifluoroacetic acid is O=C(NCc1cccs1)C1CNCC12CCOCC2.O=C(O)C(F)(F)F.
What is the InChIKey of N-(thiophen-2-ylmethyl)-8-oxa-2-azaspiro[4.5]decane-4-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is RQCVIWZOPJQUMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2S.C2HF3O2/c17-13(16-8-11-2-1-7-19-11)12-9-15-10-14(12)3-5-18-6-4-14;3-2(4,5)1(6)7/h1-2,7,12,15H,3-6,8-10H2,(H,16,17);(H,6,7).
What are the key properties of N-(thiophen-2-ylmethyl)-8-oxa-2-azaspiro[4.5]decane-4-carboxamide;2,2,2-trifluoroacetic acid?
N-(thiophen-2-ylmethyl)-8-oxa-2-azaspiro[4.5]decane-4-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 394.42 g/mol, XLogP of 2.01, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(thiophen-2-ylmethyl)-8-oxa-2-azaspiro[4.5]decane-4-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118743518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).