N,N-dimethyl-9-(1,3-thiazol-2-ylmethyl)-3,9-diazaspiro[5.5]undecane-3-carboxamide;2,2,2-trifluoroacetic acid

C18H27F3N4O3S — CID 155831927

IUPACN,N-dimethyl-9-(1,3-thiazol-2-ylmethyl)-3,9-diazaspiro[5.5]undecane-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)N1CCC2(CCN(Cc3nccs3)CC2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H26N4OS.C2HF3O2/c1-18(2)15(21)20-10-5-16(6-11-20)3-8-19(9-4-16)13-14-17-7-12-22-14;3-2(4,5)1(6)7/h7,12H,3-6,8-11,13H2,1-2H3;(H,6,7)
InChIKeyCDHDSDJTGQAYBY-UHFFFAOYSA-N
MW436.50 g/mol
LogP3.14
Rot. Bonds2

About N,N-dimethyl-9-(1,3-thiazol-2-ylmethyl)-3,9-diazaspiro[5.5]undecane-3-carboxamide;2,2,2-trifluoroacetic acid

N,N-dimethyl-9-(1,3-thiazol-2-ylmethyl)-3,9-diazaspiro[5.5]undecane-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155831927) has the molecular formula C18H27F3N4O3S and a molecular weight of 436.50 g/mol. Its IUPAC name is N,N-dimethyl-9-(1,3-thiazol-2-ylmethyl)-3,9-diazaspiro[5.5]undecane-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN,N-dimethyl-9-(1,3-thiazol-2-ylmethyl)-3,9-diazaspiro[5.5]undecane-3-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155831927
Molecular FormulaC18H27F3N4O3S
Molecular Weight436.50 g/mol
Exact Mass436.18
IUPAC NameN,N-dimethyl-9-(1,3-thiazol-2-ylmethyl)-3,9-diazaspiro[5.5]undecane-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)N1CCC2(CCN(Cc3nccs3)CC2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H26N4OS.C2HF3O2/c1-18(2)15(21)20-10-5-16(6-11-20)3-8-19(9-4-16)13-14-17-7-12-22-14;3-2(4,5)1(6)7/h7,12H,3-6,8-11,13H2,1-2H3;(H,6,7)
InChIKeyCDHDSDJTGQAYBY-UHFFFAOYSA-N
XLogP3.14
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.50
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-9-(1,3-thiazol-2-ylmethyl)-3,9-diazaspiro[5.5]undecane-3-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N,N-dimethyl-9-(1,3-thiazol-2-ylmethyl)-3,9-diazaspiro[5.5]undecane-3-carboxamide;2,2,2-trifluoroacetic acid (CID 155831927) is N,N-dimethyl-9-(1,3-thiazol-2-ylmethyl)-3,9-diazaspiro[5.5]undecane-3-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N,N-dimethyl-9-(1,3-thiazol-2-ylmethyl)-3,9-diazaspiro[5.5]undecane-3-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N,N-dimethyl-9-(1,3-thiazol-2-ylmethyl)-3,9-diazaspiro[5.5]undecane-3-carboxamide;2,2,2-trifluoroacetic acid is CN(C)C(=O)N1CCC2(CCN(Cc3nccs3)CC2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of N,N-dimethyl-9-(1,3-thiazol-2-ylmethyl)-3,9-diazaspiro[5.5]undecane-3-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is CDHDSDJTGQAYBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4OS.C2HF3O2/c1-18(2)15(21)20-10-5-16(6-11-20)3-8-19(9-4-16)13-14-17-7-12-22-14;3-2(4,5)1(6)7/h7,12H,3-6,8-11,13H2,1-2H3;(H,6,7).
What are the key properties of N,N-dimethyl-9-(1,3-thiazol-2-ylmethyl)-3,9-diazaspiro[5.5]undecane-3-carboxamide;2,2,2-trifluoroacetic acid?
N,N-dimethyl-9-(1,3-thiazol-2-ylmethyl)-3,9-diazaspiro[5.5]undecane-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 436.50 g/mol, XLogP of 3.14, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-9-(1,3-thiazol-2-ylmethyl)-3,9-diazaspiro[5.5]undecane-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155831927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).