N-methyl-N-(pyridin-3-ylmethyl)-8-(1,3-thiazol-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine;tris(2,2,2-trifluoroacetic acid)

C25H29F9N4O7S — CID 118747069

IUPACN-methyl-N-(pyridin-3-ylmethyl)-8-(1,3-thiazol-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine;tris(2,2,2-trifluoroacetic acid)
SMILESCN(Cc1cccnc1)C1COC2(CCN(Cc3nccs3)CC2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H26N4OS.3C2HF3O2/c1-22(13-16-3-2-6-20-12-16)17-11-19(24-15-17)4-8-23(9-5-19)14-18-21-7-10-25-18;3*3-2(4,5)1(6)7/h2-3,6-7,10,12,17H,4-5,8-9,11,13-15H2,1H3;3*(H,6,7)
InChIKeyMQCDEVDNCRNPJT-UHFFFAOYSA-N
MW700.58 g/mol
LogP4.69
Rot. Bonds5

About N-methyl-N-(pyridin-3-ylmethyl)-8-(1,3-thiazol-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine;tris(2,2,2-trifluoroacetic acid)

N-methyl-N-(pyridin-3-ylmethyl)-8-(1,3-thiazol-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine;tris(2,2,2-trifluoroacetic acid) (PubChem CID 118747069) has the molecular formula C25H29F9N4O7S and a molecular weight of 700.58 g/mol. Its IUPAC name is N-methyl-N-(pyridin-3-ylmethyl)-8-(1,3-thiazol-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN-methyl-N-(pyridin-3-ylmethyl)-8-(1,3-thiazol-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine;tris(2,2,2-trifluoroacetic acid)
PubChem CID118747069
Molecular FormulaC25H29F9N4O7S
Molecular Weight700.58 g/mol
Exact Mass700.16
IUPAC NameN-methyl-N-(pyridin-3-ylmethyl)-8-(1,3-thiazol-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine;tris(2,2,2-trifluoroacetic acid)
SMILESCN(Cc1cccnc1)C1COC2(CCN(Cc3nccs3)CC2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H26N4OS.3C2HF3O2/c1-22(13-16-3-2-6-20-12-16)17-11-19(24-15-17)4-8-23(9-5-19)14-18-21-7-10-25-18;3*3-2(4,5)1(6)7/h2-3,6-7,10,12,17H,4-5,8-9,11,13-15H2,1H3;3*(H,6,7)
InChIKeyMQCDEVDNCRNPJT-UHFFFAOYSA-N
XLogP4.69
TPSA153.39 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500700.58
LogP ≤ 54.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

4-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-3-yl]morpholine
CID 97470931
N-methyl-N-(pyridin-2-ylmethyl)-8-(1,3-thiazol-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine
CID 118739717
N-methyl-N-(pyridin-3-ylmethyl)-8-(1,3-thiazol-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine
CID 118747070
N-benzyl-N-methyl-8-(1,3-thiazol-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid
CID 118744093
8-(pyridin-2-ylmethyl)-N-(1,3-thiazol-2-yl)-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid
CID 118744883
3-Pyridin-3-yl-8-(1,3-thiazol-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 118745903
11-[(2-Methyl-1,3-thiazol-4-yl)methyl]-3-pyridin-3-yl-8-oxa-3,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)
CID 118746430
8-(3-Fluorophenyl)-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
CID 118746731
N-methyl-N-(pyridin-4-ylmethyl)-8-(thiophen-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine;tris(2,2,2-trifluoroacetic acid)
CID 118747067
8-(Pyridin-4-ylmethyl)-4-(1,3-thiazol-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;tris(2,2,2-trifluoroacetic acid)
CID 118747129
2-[[3-(Methoxymethyl)-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]methyl]-1,3-thiazole;tris(2,2,2-trifluoroacetic acid)
CID 118747158
N-methyl-N-(pyridin-4-ylmethyl)-8-(thiophen-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine;tris(2,2,2-trifluoroacetic acid)
CID 118747229

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-(pyridin-3-ylmethyl)-8-(1,3-thiazol-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine;tris(2,2,2-trifluoroacetic acid)?
The IUPAC name of N-methyl-N-(pyridin-3-ylmethyl)-8-(1,3-thiazol-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine;tris(2,2,2-trifluoroacetic acid) (CID 118747069) is N-methyl-N-(pyridin-3-ylmethyl)-8-(1,3-thiazol-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine;tris(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N-methyl-N-(pyridin-3-ylmethyl)-8-(1,3-thiazol-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine;tris(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N-methyl-N-(pyridin-3-ylmethyl)-8-(1,3-thiazol-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine;tris(2,2,2-trifluoroacetic acid) is CN(Cc1cccnc1)C1COC2(CCN(Cc3nccs3)CC2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of N-methyl-N-(pyridin-3-ylmethyl)-8-(1,3-thiazol-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine;tris(2,2,2-trifluoroacetic acid)?
The InChIKey is MQCDEVDNCRNPJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4OS.3C2HF3O2/c1-22(13-16-3-2-6-20-12-16)17-11-19(24-15-17)4-8-23(9-5-19)14-18-21-7-10-25-18;3*3-2(4,5)1(6)7/h2-3,6-7,10,12,17H,4-5,8-9,11,13-15H2,1H3;3*(H,6,7).
What are the key properties of N-methyl-N-(pyridin-3-ylmethyl)-8-(1,3-thiazol-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine;tris(2,2,2-trifluoroacetic acid)?
N-methyl-N-(pyridin-3-ylmethyl)-8-(1,3-thiazol-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 700.58 g/mol, XLogP of 4.69, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-(pyridin-3-ylmethyl)-8-(1,3-thiazol-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118747069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).