[4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid

C19H22F3N3O4S2 — CID 155824678

IUPAC[4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1ccsc1)N1CCC2(CC1)CN(Cc1nccs1)CCO2
InChIInChI=1S/C17H21N3O2S2.C2HF3O2/c21-16(14-1-9-23-12-14)20-5-2-17(3-6-20)13-19(7-8-22-17)11-15-18-4-10-24-15;3-2(4,5)1(6)7/h1,4,9-10,12H,2-3,5-8,11,13H2;(H,6,7)
InChIKeyCGPOLJFDUTWXKC-UHFFFAOYSA-N
MW477.53 g/mol
LogP3.35
Rot. Bonds3

About [4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid

[4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 155824678) has the molecular formula C19H22F3N3O4S2 and a molecular weight of 477.53 g/mol. Its IUPAC name is [4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid
PubChem CID155824678
Molecular FormulaC19H22F3N3O4S2
Molecular Weight477.53 g/mol
Exact Mass477.10
IUPAC Name[4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1ccsc1)N1CCC2(CC1)CN(Cc1nccs1)CCO2
InChIInChI=1S/C17H21N3O2S2.C2HF3O2/c21-16(14-1-9-23-12-14)20-5-2-17(3-6-20)13-19(7-8-22-17)11-15-18-4-10-24-15;3-2(4,5)1(6)7/h1,4,9-10,12H,2-3,5-8,11,13H2;(H,6,7)
InChIKeyCGPOLJFDUTWXKC-UHFFFAOYSA-N
XLogP3.35
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.53
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid (CID 155824678) is [4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1ccsc1)N1CCC2(CC1)CN(Cc1nccs1)CCO2.
What is the InChIKey of [4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is CGPOLJFDUTWXKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2S2.C2HF3O2/c21-16(14-1-9-23-12-14)20-5-2-17(3-6-20)13-19(7-8-22-17)11-15-18-4-10-24-15;3-2(4,5)1(6)7/h1,4,9-10,12H,2-3,5-8,11,13H2;(H,6,7).
What are the key properties of [4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid?
[4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 477.53 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155824678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).