(3S,5S)-9-[(3-methylthiophen-2-yl)methyl]-3-(pyridin-4-ylmethoxy)-1-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)

C24H28F6N2O6S — CID 155835478

IUPAC(3S,5S)-9-[(3-methylthiophen-2-yl)methyl]-3-(pyridin-4-ylmethoxy)-1-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
SMILESCc1ccsc1CN1CCC[C@]2(C[C@H](OCc3ccncc3)CO2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H26N2O2S.2C2HF3O2/c1-16-5-10-25-19(16)12-22-9-2-6-20(15-22)11-18(14-24-20)23-13-17-3-7-21-8-4-17;2*3-2(4,5)1(6)7/h3-5,7-8,10,18H,2,6,9,11-15H2,1H3;2*(H,6,7)/t18-,20-;;/m0../s1
InChIKeyOXTDKIWIEGRLHV-OINVMNEBSA-N
MW586.55 g/mol
LogP5.06
Rot. Bonds5

About (3S,5S)-9-[(3-methylthiophen-2-yl)methyl]-3-(pyridin-4-ylmethoxy)-1-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)

(3S,5S)-9-[(3-methylthiophen-2-yl)methyl]-3-(pyridin-4-ylmethoxy)-1-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155835478) has the molecular formula C24H28F6N2O6S and a molecular weight of 586.55 g/mol. Its IUPAC name is (3S,5S)-9-[(3-methylthiophen-2-yl)methyl]-3-(pyridin-4-ylmethoxy)-1-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(3S,5S)-9-[(3-methylthiophen-2-yl)methyl]-3-(pyridin-4-ylmethoxy)-1-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
PubChem CID155835478
Molecular FormulaC24H28F6N2O6S
Molecular Weight586.55 g/mol
Exact Mass586.16
IUPAC Name(3S,5S)-9-[(3-methylthiophen-2-yl)methyl]-3-(pyridin-4-ylmethoxy)-1-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
SMILESCc1ccsc1CN1CCC[C@]2(C[C@H](OCc3ccncc3)CO2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H26N2O2S.2C2HF3O2/c1-16-5-10-25-19(16)12-22-9-2-6-20(15-22)11-18(14-24-20)23-13-17-3-7-21-8-4-17;2*3-2(4,5)1(6)7/h3-5,7-8,10,18H,2,6,9,11-15H2,1H3;2*(H,6,7)/t18-,20-;;/m0../s1
InChIKeyOXTDKIWIEGRLHV-OINVMNEBSA-N
XLogP5.06
TPSA109.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.55
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R,5S)-3-methoxy-9-[(3-methylthiophen-2-yl)methyl]-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 155828698
2-methoxy-1-[(3R,5S)-3-(pyridin-4-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155843197
(3S,5S)-9-[(5-methylthiophen-2-yl)methyl]-3-(pyridin-3-ylmethoxy)-1-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155831618
2-ethoxy-1-[(3S,5S)-3-(pyridin-4-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155846144
(3R,5S)-9-cyclopropylsulfonyl-3-(pyridin-4-ylmethoxy)-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 155836170
(3R,5S)-3-(pyridin-2-ylmethoxy)-9-(1,3-thiazol-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155842781
(3R,5S)-3-ethoxy-9-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 127023477
(4-methyl-1,3-oxazol-5-yl)-[(3R,5S)-3-(pyridin-4-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonan-7-yl]methanone;2,2,2-trifluoroacetic acid
CID 155865414
(3R,5S)-3-(pyridin-2-ylmethoxy)-9-(pyridin-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 171694988
5-[(3-methylthiophen-2-yl)methyl]-7-(pyridin-4-ylmethoxy)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
CID 155844173
N,N-dimethyl-2-[[(3R,5S)-9-(thiophen-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-yl]oxy]acetamide;2,2,2-trifluoroacetic acid
CID 155828495
(3S,5S)-3-(pyridin-3-ylmethoxy)-7-(pyridin-3-ylmethyl)-1-oxa-7-azaspiro[4.4]nonane;tris(2,2,2-trifluoroacetic acid)
CID 155863457

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-9-[(3-methylthiophen-2-yl)methyl]-3-(pyridin-4-ylmethoxy)-1-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (3S,5S)-9-[(3-methylthiophen-2-yl)methyl]-3-(pyridin-4-ylmethoxy)-1-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) (CID 155835478) is (3S,5S)-9-[(3-methylthiophen-2-yl)methyl]-3-(pyridin-4-ylmethoxy)-1-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (3S,5S)-9-[(3-methylthiophen-2-yl)methyl]-3-(pyridin-4-ylmethoxy)-1-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (3S,5S)-9-[(3-methylthiophen-2-yl)methyl]-3-(pyridin-4-ylmethoxy)-1-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) is Cc1ccsc1CN1CCC[C@]2(C[C@H](OCc3ccncc3)CO2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (3S,5S)-9-[(3-methylthiophen-2-yl)methyl]-3-(pyridin-4-ylmethoxy)-1-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is OXTDKIWIEGRLHV-OINVMNEBSA-N. The full InChI is InChI=1S/C20H26N2O2S.2C2HF3O2/c1-16-5-10-25-19(16)12-22-9-2-6-20(15-22)11-18(14-24-20)23-13-17-3-7-21-8-4-17;2*3-2(4,5)1(6)7/h3-5,7-8,10,18H,2,6,9,11-15H2,1H3;2*(H,6,7)/t18-,20-;;/m0../s1.
What are the key properties of (3S,5S)-9-[(3-methylthiophen-2-yl)methyl]-3-(pyridin-4-ylmethoxy)-1-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
(3S,5S)-9-[(3-methylthiophen-2-yl)methyl]-3-(pyridin-4-ylmethoxy)-1-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 586.55 g/mol, XLogP of 5.06, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-9-[(3-methylthiophen-2-yl)methyl]-3-(pyridin-4-ylmethoxy)-1-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155835478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).