(3S,5S)-3-(cyclopropylmethoxy)-9-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid

C19H27F3N2O4S — CID 155825545

IUPAC(3S,5S)-3-(cyclopropylmethoxy)-9-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESCc1ncsc1CN1CCC[C@]2(C[C@H](OCC3CC3)CO2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H26N2O2S.C2HF3O2/c1-13-16(22-12-18-13)8-19-6-2-5-17(11-19)7-15(10-21-17)20-9-14-3-4-14;3-2(4,5)1(6)7/h12,14-15H,2-11H2,1H3;(H,6,7)/t15-,17-;/m0./s1
InChIKeyZAHLTTPDTJKVAA-NBLXOJGSSA-N
MW436.50 g/mol
LogP3.63
Rot. Bonds5

About (3S,5S)-3-(cyclopropylmethoxy)-9-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid

(3S,5S)-3-(cyclopropylmethoxy)-9-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid (PubChem CID 155825545) has the molecular formula C19H27F3N2O4S and a molecular weight of 436.50 g/mol. Its IUPAC name is (3S,5S)-3-(cyclopropylmethoxy)-9-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3S,5S)-3-(cyclopropylmethoxy)-9-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
PubChem CID155825545
Molecular FormulaC19H27F3N2O4S
Molecular Weight436.50 g/mol
Exact Mass436.16
IUPAC Name(3S,5S)-3-(cyclopropylmethoxy)-9-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESCc1ncsc1CN1CCC[C@]2(C[C@H](OCC3CC3)CO2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H26N2O2S.C2HF3O2/c1-13-16(22-12-18-13)8-19-6-2-5-17(11-19)7-15(10-21-17)20-9-14-3-4-14;3-2(4,5)1(6)7/h12,14-15H,2-11H2,1H3;(H,6,7)/t15-,17-;/m0./s1
InChIKeyZAHLTTPDTJKVAA-NBLXOJGSSA-N
XLogP3.63
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.50
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3S,5S)-3-(cyclopropylmethoxy)-9-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,5S)-3-(cyclopropylmethoxy)-9-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The IUPAC name of (3S,5S)-3-(cyclopropylmethoxy)-9-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid (CID 155825545) is (3S,5S)-3-(cyclopropylmethoxy)-9-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3S,5S)-3-(cyclopropylmethoxy)-9-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3S,5S)-3-(cyclopropylmethoxy)-9-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid is Cc1ncsc1CN1CCC[C@]2(C[C@H](OCC3CC3)CO2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of (3S,5S)-3-(cyclopropylmethoxy)-9-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The InChIKey is ZAHLTTPDTJKVAA-NBLXOJGSSA-N. The full InChI is InChI=1S/C17H26N2O2S.C2HF3O2/c1-13-16(22-12-18-13)8-19-6-2-5-17(11-19)7-15(10-21-17)20-9-14-3-4-14;3-2(4,5)1(6)7/h12,14-15H,2-11H2,1H3;(H,6,7)/t15-,17-;/m0./s1.
What are the key properties of (3S,5S)-3-(cyclopropylmethoxy)-9-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
(3S,5S)-3-(cyclopropylmethoxy)-9-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid has a molecular weight of 436.50 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-3-(cyclopropylmethoxy)-9-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155825545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).