N-benzyl-N-methyl-8-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid

C23H30F3N3O3S — CID 155826298

IUPACN-benzyl-N-methyl-8-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid
SMILESCc1nc(CN2CCC3(CC2)CC(N(C)Cc2ccccc2)CO3)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H29N3OS.C2HF3O2/c1-17-22-19(16-26-17)14-24-10-8-21(9-11-24)12-20(15-25-21)23(2)13-18-6-4-3-5-7-18;3-2(4,5)1(6)7/h3-7,16,20H,8-15H2,1-2H3;(H,6,7)
InChIKeyIHBOMBUIPWZPIY-UHFFFAOYSA-N
MW485.57 g/mol
LogP4.34
Rot. Bonds5

About N-benzyl-N-methyl-8-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid

N-benzyl-N-methyl-8-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid (PubChem CID 155826298) has the molecular formula C23H30F3N3O3S and a molecular weight of 485.57 g/mol. Its IUPAC name is N-benzyl-N-methyl-8-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-benzyl-N-methyl-8-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid
PubChem CID155826298
Molecular FormulaC23H30F3N3O3S
Molecular Weight485.57 g/mol
Exact Mass485.20
IUPAC NameN-benzyl-N-methyl-8-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid
SMILESCc1nc(CN2CCC3(CC2)CC(N(C)Cc2ccccc2)CO3)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H29N3OS.C2HF3O2/c1-17-22-19(16-26-17)14-24-10-8-21(9-11-24)12-20(15-25-21)23(2)13-18-6-4-3-5-7-18;3-2(4,5)1(6)7/h3-7,16,20H,8-15H2,1-2H3;(H,6,7)
InChIKeyIHBOMBUIPWZPIY-UHFFFAOYSA-N
XLogP4.34
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.57
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-methyl-8-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-benzyl-N-methyl-8-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid (CID 155826298) is N-benzyl-N-methyl-8-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-benzyl-N-methyl-8-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-benzyl-N-methyl-8-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid is Cc1nc(CN2CCC3(CC2)CC(N(C)Cc2ccccc2)CO3)cs1.O=C(O)C(F)(F)F.
What is the InChIKey of N-benzyl-N-methyl-8-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid?
The InChIKey is IHBOMBUIPWZPIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3OS.C2HF3O2/c1-17-22-19(16-26-17)14-24-10-8-21(9-11-24)12-20(15-25-21)23(2)13-18-6-4-3-5-7-18;3-2(4,5)1(6)7/h3-7,16,20H,8-15H2,1-2H3;(H,6,7).
What are the key properties of N-benzyl-N-methyl-8-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid?
N-benzyl-N-methyl-8-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid has a molecular weight of 485.57 g/mol, XLogP of 4.34, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-methyl-8-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155826298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).