1-[1-(cyclopropylmethyl)-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid

C20H27F3N2O4S — CID 118743039

IUPAC1-[1-(cyclopropylmethyl)-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid
SMILESO=C(Cc1cccs1)N1CCC2(CC1)COCCN2CC1CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H26N2O2S.C2HF3O2/c21-17(12-16-2-1-11-23-16)19-7-5-18(6-8-19)14-22-10-9-20(18)13-15-3-4-15;3-2(4,5)1(6)7/h1-2,11,15H,3-10,12-14H2;(H,6,7)
InChIKeyKZYDMCUSRGMCPS-UHFFFAOYSA-N
MW448.51 g/mol
LogP3.03
Rot. Bonds4

About 1-[1-(cyclopropylmethyl)-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid

1-[1-(cyclopropylmethyl)-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid (PubChem CID 118743039) has the molecular formula C20H27F3N2O4S and a molecular weight of 448.51 g/mol. Its IUPAC name is 1-[1-(cyclopropylmethyl)-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[1-(cyclopropylmethyl)-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid
PubChem CID118743039
Molecular FormulaC20H27F3N2O4S
Molecular Weight448.51 g/mol
Exact Mass448.16
IUPAC Name1-[1-(cyclopropylmethyl)-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid
SMILESO=C(Cc1cccs1)N1CCC2(CC1)COCCN2CC1CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H26N2O2S.C2HF3O2/c21-17(12-16-2-1-11-23-16)19-7-5-18(6-8-19)14-22-10-9-20(18)13-15-3-4-15;3-2(4,5)1(6)7/h1-2,11,15H,3-10,12-14H2;(H,6,7)
InChIKeyKZYDMCUSRGMCPS-UHFFFAOYSA-N
XLogP3.03
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.51
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(cyclopropylmethyl)-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[1-(cyclopropylmethyl)-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid (CID 118743039) is 1-[1-(cyclopropylmethyl)-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[1-(cyclopropylmethyl)-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[1-(cyclopropylmethyl)-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid is O=C(Cc1cccs1)N1CCC2(CC1)COCCN2CC1CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[1-(cyclopropylmethyl)-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid?
The InChIKey is KZYDMCUSRGMCPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O2S.C2HF3O2/c21-17(12-16-2-1-11-23-16)19-7-5-18(6-8-19)14-22-10-9-20(18)13-15-3-4-15;3-2(4,5)1(6)7/h1-2,11,15H,3-10,12-14H2;(H,6,7).
What are the key properties of 1-[1-(cyclopropylmethyl)-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid?
1-[1-(cyclopropylmethyl)-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid has a molecular weight of 448.51 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(cyclopropylmethyl)-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118743039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).