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

C18H25F3N2O4S — CID 155850328

IUPAC(3S,5S)-3-(cyclopropylmethoxy)-7-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid
SMILESCc1ncsc1CN1CC[C@]2(C[C@H](OCC3CC3)CO2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H24N2O2S.C2HF3O2/c1-12-15(21-11-17-12)7-18-5-4-16(10-18)6-14(9-20-16)19-8-13-2-3-13;3-2(4,5)1(6)7/h11,13-14H,2-10H2,1H3;(H,6,7)/t14-,16-;/m0./s1
InChIKeyJJWGBEZBWGDQLU-DMLYUBSXSA-N
MW422.47 g/mol
LogP3.24
Rot. Bonds5

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

(3S,5S)-3-(cyclopropylmethoxy)-7-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid (PubChem CID 155850328) has the molecular formula C18H25F3N2O4S and a molecular weight of 422.47 g/mol. Its IUPAC name is (3S,5S)-3-(cyclopropylmethoxy)-7-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3S,5S)-3-(cyclopropylmethoxy)-7-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid
PubChem CID155850328
Molecular FormulaC18H25F3N2O4S
Molecular Weight422.47 g/mol
Exact Mass422.15
IUPAC Name(3S,5S)-3-(cyclopropylmethoxy)-7-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid
SMILESCc1ncsc1CN1CC[C@]2(C[C@H](OCC3CC3)CO2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H24N2O2S.C2HF3O2/c1-12-15(21-11-17-12)7-18-5-4-16(10-18)6-14(9-20-16)19-8-13-2-3-13;3-2(4,5)1(6)7/h11,13-14H,2-10H2,1H3;(H,6,7)/t14-,16-;/m0./s1
InChIKeyJJWGBEZBWGDQLU-DMLYUBSXSA-N
XLogP3.24
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.47
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3S,5S)-3-(cyclopropylmethoxy)-7-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,5S)-3-(cyclopropylmethoxy)-7-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid?
The IUPAC name of (3S,5S)-3-(cyclopropylmethoxy)-7-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid (CID 155850328) is (3S,5S)-3-(cyclopropylmethoxy)-7-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3S,5S)-3-(cyclopropylmethoxy)-7-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3S,5S)-3-(cyclopropylmethoxy)-7-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid is Cc1ncsc1CN1CC[C@]2(C[C@H](OCC3CC3)CO2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of (3S,5S)-3-(cyclopropylmethoxy)-7-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid?
The InChIKey is JJWGBEZBWGDQLU-DMLYUBSXSA-N. The full InChI is InChI=1S/C16H24N2O2S.C2HF3O2/c1-12-15(21-11-17-12)7-18-5-4-16(10-18)6-14(9-20-16)19-8-13-2-3-13;3-2(4,5)1(6)7/h11,13-14H,2-10H2,1H3;(H,6,7)/t14-,16-;/m0./s1.
What are the key properties of (3S,5S)-3-(cyclopropylmethoxy)-7-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid?
(3S,5S)-3-(cyclopropylmethoxy)-7-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid has a molecular weight of 422.47 g/mol, XLogP of 3.24, 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)-7-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155850328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).