[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]-[4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone;2,2,2-trifluoroacetic acid

C20H26F3N3O5S — CID 155869816

IUPAC[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]-[4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone;2,2,2-trifluoroacetic acid
SMILESO=C(C1[C@H]2COC[C@@H]12)N1CCC2(CC1)CN(Cc1nccs1)CCO2.O=C(O)C(F)(F)F
InChIInChI=1S/C18H25N3O3S.C2HF3O2/c22-17(16-13-10-23-11-14(13)16)21-4-1-18(2-5-21)12-20(6-7-24-18)9-15-19-3-8-25-15;3-2(4,5)1(6)7/h3,8,13-14,16H,1-2,4-7,9-12H2;(H,6,7)/t13-,14+,16?;
InChIKeyJUZYVALEXYUXNM-DNCNHEBUSA-N
MW477.51 g/mol
LogP1.86
Rot. Bonds3

About [(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]-[4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone;2,2,2-trifluoroacetic acid

[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]-[4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone;2,2,2-trifluoroacetic acid (PubChem CID 155869816) has the molecular formula C20H26F3N3O5S and a molecular weight of 477.51 g/mol. Its IUPAC name is [(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]-[4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]-[4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone;2,2,2-trifluoroacetic acid
PubChem CID155869816
Molecular FormulaC20H26F3N3O5S
Molecular Weight477.51 g/mol
Exact Mass477.15
IUPAC Name[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]-[4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone;2,2,2-trifluoroacetic acid
SMILESO=C(C1[C@H]2COC[C@@H]12)N1CCC2(CC1)CN(Cc1nccs1)CCO2.O=C(O)C(F)(F)F
InChIInChI=1S/C18H25N3O3S.C2HF3O2/c22-17(16-13-10-23-11-14(13)16)21-4-1-18(2-5-21)12-20(6-7-24-18)9-15-19-3-8-25-15;3-2(4,5)1(6)7/h3,8,13-14,16H,1-2,4-7,9-12H2;(H,6,7)/t13-,14+,16?;
InChIKeyJUZYVALEXYUXNM-DNCNHEBUSA-N
XLogP1.86
TPSA92.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.51
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]-[4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

4-(Cyclopropylmethyl)-9-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
CID 118743952
4-(Cyclopropylmethyl)-5-methyl-9-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
CID 118744209
Oxan-4-yl-[9-(1,3-thiazol-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methanone;2,2,2-trifluoroacetic acid
CID 118745135
[(2S,3aS,7aS)-6-(1,3-thiazol-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-(4-methylpiperidin-1-yl)methanone;2,2,2-trifluoroacetic acid
CID 127021291
(3aS,4R,7aS)-N-(cyclopropylmethyl)-6-(1,3-thiazol-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 127021467
[(3aS,4S,7aS)-6-(1,3-thiazol-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-4-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid
CID 127021627
[(3aS,4R,7aS)-6-(1,3-thiazol-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-4-yl]-(oxazinan-2-yl)methanone;bis(2,2,2-trifluoroacetic acid)
CID 127023200
N-[9-(1,3-thiazol-2-ylmethyl)-3-oxa-9-azaspiro[5.5]undecan-5-yl]cyclopropanecarboxamide;2,2,2-trifluoroacetic acid
CID 155826109
9-(Cyclopropylmethyl)-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
CID 155829871
1-[4-(1,3-Thiazol-2-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155831848
N-[[(1R,3aS,7aS)-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]cyclopropanecarboxamide;2,2,2-trifluoroacetic acid
CID 155835147
(5aR,9aR)-4-(cyclopropylmethyl)-8-(1,3-thiazol-2-ylmethyl)-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one;2,2,2-trifluoroacetic acid
CID 155838106

Frequently Asked Questions

What is the IUPAC name of [(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]-[4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]-[4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone;2,2,2-trifluoroacetic acid (CID 155869816) is [(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]-[4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]-[4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]-[4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone;2,2,2-trifluoroacetic acid is O=C(C1[C@H]2COC[C@@H]12)N1CCC2(CC1)CN(Cc1nccs1)CCO2.O=C(O)C(F)(F)F.
What is the InChIKey of [(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]-[4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone;2,2,2-trifluoroacetic acid?
The InChIKey is JUZYVALEXYUXNM-DNCNHEBUSA-N. The full InChI is InChI=1S/C18H25N3O3S.C2HF3O2/c22-17(16-13-10-23-11-14(13)16)21-4-1-18(2-5-21)12-20(6-7-24-18)9-15-19-3-8-25-15;3-2(4,5)1(6)7/h3,8,13-14,16H,1-2,4-7,9-12H2;(H,6,7)/t13-,14+,16?;.
What are the key properties of [(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]-[4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone;2,2,2-trifluoroacetic acid?
[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]-[4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone;2,2,2-trifluoroacetic acid has a molecular weight of 477.51 g/mol, XLogP of 1.86, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]-[4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155869816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).