(3R,5S)-7-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-(oxan-4-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid

C20H29F3N2O5S — CID 155837967

IUPAC(3R,5S)-7-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-(oxan-4-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid
SMILESCc1ncsc1CN1CC[C@]2(C[C@@H](OCC3CCOCC3)CO2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H28N2O3S.C2HF3O2/c1-14-17(24-13-19-14)9-20-5-4-18(12-20)8-16(11-23-18)22-10-15-2-6-21-7-3-15;3-2(4,5)1(6)7/h13,15-16H,2-12H2,1H3;(H,6,7)/t16-,18+;/m1./s1
InChIKeyKOVNQEGMIDDWAJ-CLRXKPRGSA-N
MW466.52 g/mol
LogP3.26
Rot. Bonds5

About (3R,5S)-7-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-(oxan-4-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid

(3R,5S)-7-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-(oxan-4-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid (PubChem CID 155837967) has the molecular formula C20H29F3N2O5S and a molecular weight of 466.52 g/mol. Its IUPAC name is (3R,5S)-7-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-(oxan-4-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3R,5S)-7-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-(oxan-4-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid
PubChem CID155837967
Molecular FormulaC20H29F3N2O5S
Molecular Weight466.52 g/mol
Exact Mass466.17
IUPAC Name(3R,5S)-7-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-(oxan-4-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid
SMILESCc1ncsc1CN1CC[C@]2(C[C@@H](OCC3CCOCC3)CO2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H28N2O3S.C2HF3O2/c1-14-17(24-13-19-14)9-20-5-4-18(12-20)8-16(11-23-18)22-10-15-2-6-21-7-3-15;3-2(4,5)1(6)7/h13,15-16H,2-12H2,1H3;(H,6,7)/t16-,18+;/m1./s1
InChIKeyKOVNQEGMIDDWAJ-CLRXKPRGSA-N
XLogP3.26
TPSA81.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.52
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3R,5S)-7-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-(oxan-4-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid?
The IUPAC name of (3R,5S)-7-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-(oxan-4-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid (CID 155837967) is (3R,5S)-7-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-(oxan-4-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3R,5S)-7-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-(oxan-4-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3R,5S)-7-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-(oxan-4-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid is Cc1ncsc1CN1CC[C@]2(C[C@@H](OCC3CCOCC3)CO2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of (3R,5S)-7-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-(oxan-4-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid?
The InChIKey is KOVNQEGMIDDWAJ-CLRXKPRGSA-N. The full InChI is InChI=1S/C18H28N2O3S.C2HF3O2/c1-14-17(24-13-19-14)9-20-5-4-18(12-20)8-16(11-23-18)22-10-15-2-6-21-7-3-15;3-2(4,5)1(6)7/h13,15-16H,2-12H2,1H3;(H,6,7)/t16-,18+;/m1./s1.
What are the key properties of (3R,5S)-7-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-(oxan-4-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid?
(3R,5S)-7-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-(oxan-4-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid has a molecular weight of 466.52 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-7-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-(oxan-4-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155837967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).