N-cyclopropyl-2-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane-10-carboxamide;2,2,2-trifluoroacetic acid

C19H26F3N3O4S — CID 118743370

IUPACN-cyclopropyl-2-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane-10-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NC1CC1)N1CCOCC2(CCN(Cc3cccs3)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H25N3O2S.C2HF3O2/c21-16(18-14-3-4-14)20-7-8-22-13-17(12-20)5-6-19(11-17)10-15-2-1-9-23-15;3-2(4,5)1(6)7/h1-2,9,14H,3-8,10-13H2,(H,18,21);(H,6,7)
InChIKeyCGZQWVFIRQNPCT-UHFFFAOYSA-N
MW449.50 g/mol
LogP2.78
Rot. Bonds3

About N-cyclopropyl-2-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane-10-carboxamide;2,2,2-trifluoroacetic acid

N-cyclopropyl-2-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane-10-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 118743370) has the molecular formula C19H26F3N3O4S and a molecular weight of 449.50 g/mol. Its IUPAC name is N-cyclopropyl-2-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane-10-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-cyclopropyl-2-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane-10-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID118743370
Molecular FormulaC19H26F3N3O4S
Molecular Weight449.50 g/mol
Exact Mass449.16
IUPAC NameN-cyclopropyl-2-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane-10-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NC1CC1)N1CCOCC2(CCN(Cc3cccs3)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H25N3O2S.C2HF3O2/c21-16(18-14-3-4-14)20-7-8-22-13-17(12-20)5-6-19(11-17)10-15-2-1-9-23-15;3-2(4,5)1(6)7/h1-2,9,14H,3-8,10-13H2,(H,18,21);(H,6,7)
InChIKeyCGZQWVFIRQNPCT-UHFFFAOYSA-N
XLogP2.78
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.50
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane-10-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-cyclopropyl-2-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane-10-carboxamide;2,2,2-trifluoroacetic acid (CID 118743370) is N-cyclopropyl-2-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane-10-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-cyclopropyl-2-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane-10-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-cyclopropyl-2-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane-10-carboxamide;2,2,2-trifluoroacetic acid is O=C(NC1CC1)N1CCOCC2(CCN(Cc3cccs3)C2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of N-cyclopropyl-2-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane-10-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is CGZQWVFIRQNPCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O2S.C2HF3O2/c21-16(18-14-3-4-14)20-7-8-22-13-17(12-20)5-6-19(11-17)10-15-2-1-9-23-15;3-2(4,5)1(6)7/h1-2,9,14H,3-8,10-13H2,(H,18,21);(H,6,7).
What are the key properties of N-cyclopropyl-2-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane-10-carboxamide;2,2,2-trifluoroacetic acid?
N-cyclopropyl-2-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane-10-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 449.50 g/mol, XLogP of 2.78, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-2-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane-10-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118743370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).