(5-ethylthiophen-3-yl)-(1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)methanone;2,2,2-trifluoroacetic acid

C17H23F3N2O4S — CID 67292030

IUPAC(5-ethylthiophen-3-yl)-(1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCCc1cc(C(=O)N2CCOC3(CCNCC3)C2)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H22N2O2S.C2HF3O2/c1-2-13-9-12(10-20-13)14(18)17-7-8-19-15(11-17)3-5-16-6-4-15;3-2(4,5)1(6)7/h9-10,16H,2-8,11H2,1H3;(H,6,7)
InChIKeyDDDUWUQZWGSAJF-UHFFFAOYSA-N
MW408.44 g/mol
LogP2.54
Rot. Bonds2

About (5-ethylthiophen-3-yl)-(1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)methanone;2,2,2-trifluoroacetic acid

(5-ethylthiophen-3-yl)-(1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 67292030) has the molecular formula C17H23F3N2O4S and a molecular weight of 408.44 g/mol. Its IUPAC name is (5-ethylthiophen-3-yl)-(1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(5-ethylthiophen-3-yl)-(1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID67292030
Molecular FormulaC17H23F3N2O4S
Molecular Weight408.44 g/mol
Exact Mass408.13
IUPAC Name(5-ethylthiophen-3-yl)-(1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCCc1cc(C(=O)N2CCOC3(CCNCC3)C2)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H22N2O2S.C2HF3O2/c1-2-13-9-12(10-20-13)14(18)17-7-8-19-15(11-17)3-5-16-6-4-15;3-2(4,5)1(6)7/h9-10,16H,2-8,11H2,1H3;(H,6,7)
InChIKeyDDDUWUQZWGSAJF-UHFFFAOYSA-N
XLogP2.54
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.44
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5-ethylthiophen-3-yl)-(1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of (5-ethylthiophen-3-yl)-(1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)methanone;2,2,2-trifluoroacetic acid (CID 67292030) is (5-ethylthiophen-3-yl)-(1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (5-ethylthiophen-3-yl)-(1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for (5-ethylthiophen-3-yl)-(1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)methanone;2,2,2-trifluoroacetic acid is CCc1cc(C(=O)N2CCOC3(CCNCC3)C2)cs1.O=C(O)C(F)(F)F.
What is the InChIKey of (5-ethylthiophen-3-yl)-(1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is DDDUWUQZWGSAJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2S.C2HF3O2/c1-2-13-9-12(10-20-13)14(18)17-7-8-19-15(11-17)3-5-16-6-4-15;3-2(4,5)1(6)7/h9-10,16H,2-8,11H2,1H3;(H,6,7).
What are the key properties of (5-ethylthiophen-3-yl)-(1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)methanone;2,2,2-trifluoroacetic acid?
(5-ethylthiophen-3-yl)-(1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 408.44 g/mol, XLogP of 2.54, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-ethylthiophen-3-yl)-(1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67292030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).