2-[(5-methylthiophen-2-yl)methyl]-N-propan-2-yl-8-oxa-2-azaspiro[4.5]decane-4-carboxamide;2,2,2-trifluoroacetic acid

C20H29F3N2O4S — CID 118743580

IUPAC2-[(5-methylthiophen-2-yl)methyl]-N-propan-2-yl-8-oxa-2-azaspiro[4.5]decane-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1ccc(CN2CC(C(=O)NC(C)C)C3(CCOCC3)C2)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H28N2O2S.C2HF3O2/c1-13(2)19-17(21)16-11-20(10-15-5-4-14(3)23-15)12-18(16)6-8-22-9-7-18;3-2(4,5)1(6)7/h4-5,13,16H,6-12H2,1-3H3,(H,19,21);(H,6,7)
InChIKeyQPAWESMHTQEDAC-UHFFFAOYSA-N
MW450.52 g/mol
LogP3.44
Rot. Bonds4

About 2-[(5-methylthiophen-2-yl)methyl]-N-propan-2-yl-8-oxa-2-azaspiro[4.5]decane-4-carboxamide;2,2,2-trifluoroacetic acid

2-[(5-methylthiophen-2-yl)methyl]-N-propan-2-yl-8-oxa-2-azaspiro[4.5]decane-4-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 118743580) has the molecular formula C20H29F3N2O4S and a molecular weight of 450.52 g/mol. Its IUPAC name is 2-[(5-methylthiophen-2-yl)methyl]-N-propan-2-yl-8-oxa-2-azaspiro[4.5]decane-4-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[(5-methylthiophen-2-yl)methyl]-N-propan-2-yl-8-oxa-2-azaspiro[4.5]decane-4-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID118743580
Molecular FormulaC20H29F3N2O4S
Molecular Weight450.52 g/mol
Exact Mass450.18
IUPAC Name2-[(5-methylthiophen-2-yl)methyl]-N-propan-2-yl-8-oxa-2-azaspiro[4.5]decane-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1ccc(CN2CC(C(=O)NC(C)C)C3(CCOCC3)C2)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H28N2O2S.C2HF3O2/c1-13(2)19-17(21)16-11-20(10-15-5-4-14(3)23-15)12-18(16)6-8-22-9-7-18;3-2(4,5)1(6)7/h4-5,13,16H,6-12H2,1-3H3,(H,19,21);(H,6,7)
InChIKeyQPAWESMHTQEDAC-UHFFFAOYSA-N
XLogP3.44
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.52
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-methylthiophen-2-yl)methyl]-N-propan-2-yl-8-oxa-2-azaspiro[4.5]decane-4-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[(5-methylthiophen-2-yl)methyl]-N-propan-2-yl-8-oxa-2-azaspiro[4.5]decane-4-carboxamide;2,2,2-trifluoroacetic acid (CID 118743580) is 2-[(5-methylthiophen-2-yl)methyl]-N-propan-2-yl-8-oxa-2-azaspiro[4.5]decane-4-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[(5-methylthiophen-2-yl)methyl]-N-propan-2-yl-8-oxa-2-azaspiro[4.5]decane-4-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[(5-methylthiophen-2-yl)methyl]-N-propan-2-yl-8-oxa-2-azaspiro[4.5]decane-4-carboxamide;2,2,2-trifluoroacetic acid is Cc1ccc(CN2CC(C(=O)NC(C)C)C3(CCOCC3)C2)s1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[(5-methylthiophen-2-yl)methyl]-N-propan-2-yl-8-oxa-2-azaspiro[4.5]decane-4-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is QPAWESMHTQEDAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O2S.C2HF3O2/c1-13(2)19-17(21)16-11-20(10-15-5-4-14(3)23-15)12-18(16)6-8-22-9-7-18;3-2(4,5)1(6)7/h4-5,13,16H,6-12H2,1-3H3,(H,19,21);(H,6,7).
What are the key properties of 2-[(5-methylthiophen-2-yl)methyl]-N-propan-2-yl-8-oxa-2-azaspiro[4.5]decane-4-carboxamide;2,2,2-trifluoroacetic acid?
2-[(5-methylthiophen-2-yl)methyl]-N-propan-2-yl-8-oxa-2-azaspiro[4.5]decane-4-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 450.52 g/mol, XLogP of 3.44, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methylthiophen-2-yl)methyl]-N-propan-2-yl-8-oxa-2-azaspiro[4.5]decane-4-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118743580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).