[2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid

C19H22F3N3O4S2 — CID 155849395

IUPAC[2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1ccsc1)N1CCOCC2(CCN(Cc3nccs3)C2)C1
InChIInChI=1S/C17H21N3O2S2.C2HF3O2/c21-16(14-1-7-23-10-14)20-5-6-22-13-17(12-20)2-4-19(11-17)9-15-18-3-8-24-15;3-2(4,5)1(6)7/h1,3,7-8,10H,2,4-6,9,11-13H2;(H,6,7)
InChIKeyDZVANSZEJFWGDS-UHFFFAOYSA-N
MW477.53 g/mol
LogP3.20
Rot. Bonds3

About [2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid

[2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 155849395) has the molecular formula C19H22F3N3O4S2 and a molecular weight of 477.53 g/mol. Its IUPAC name is [2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid
PubChem CID155849395
Molecular FormulaC19H22F3N3O4S2
Molecular Weight477.53 g/mol
Exact Mass477.10
IUPAC Name[2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1ccsc1)N1CCOCC2(CCN(Cc3nccs3)C2)C1
InChIInChI=1S/C17H21N3O2S2.C2HF3O2/c21-16(14-1-7-23-10-14)20-5-6-22-13-17(12-20)2-4-19(11-17)9-15-18-3-8-24-15;3-2(4,5)1(6)7/h1,3,7-8,10H,2,4-6,9,11-13H2;(H,6,7)
InChIKeyDZVANSZEJFWGDS-UHFFFAOYSA-N
XLogP3.20
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 ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[(5aR,8aS)-7-(1,3-thiazol-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]-thiophen-3-ylmethanone
CID 97420304
[(5aR,8aS)-7-(1,3-thiazol-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid
CID 127023145
N-[[(3aR,6aR)-5-(1,3-thiazol-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]thiophene-3-carboxamide;2,2,2-trifluoroacetic acid
CID 127023674
[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
[2-(1,3-Thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 155850138
2-(1,3-Thiazol-2-ylmethyl)-10-(thiophen-3-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
CID 155864306
[(5S)-2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-thiophen-3-ylmethanone
CID 97384968
[(5R)-2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-thiophen-3-ylmethanone
CID 97384969
[(5aS,8aR)-7-(1,3-thiazol-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]-thiophen-3-ylmethanone
CID 124796129
[2-(1,3-Thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-thiophen-3-ylmethanone
CID 131652928

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid (CID 155849395) is [2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1ccsc1)N1CCOCC2(CCN(Cc3nccs3)C2)C1.
What is the InChIKey of [2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is DZVANSZEJFWGDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2S2.C2HF3O2/c21-16(14-1-7-23-10-14)20-5-6-22-13-17(12-20)2-4-19(11-17)9-15-18-3-8-24-15;3-2(4,5)1(6)7/h1,3,7-8,10H,2,4-6,9,11-13H2;(H,6,7).
What are the key properties of [2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid?
[2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 477.53 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155849395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).