N,N-dimethyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.5]decane-7-carboxamide;2,2,2-trifluoroacetic acid

C18H27F3N4O3S — CID 155831100

IUPACN,N-dimethyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.5]decane-7-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1nc(CN2CCC3(CCCN(C(=O)N(C)C)C3)C2)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H26N4OS.C2HF3O2/c1-13-17-14(10-22-13)9-19-8-6-16(11-19)5-4-7-20(12-16)15(21)18(2)3;3-2(4,5)1(6)7/h10H,4-9,11-12H2,1-3H3;(H,6,7)
InChIKeyWAEOHBIAKCDNMG-UHFFFAOYSA-N
MW436.50 g/mol
LogP3.05
Rot. Bonds2

About N,N-dimethyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.5]decane-7-carboxamide;2,2,2-trifluoroacetic acid

N,N-dimethyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.5]decane-7-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155831100) has the molecular formula C18H27F3N4O3S and a molecular weight of 436.50 g/mol. Its IUPAC name is N,N-dimethyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.5]decane-7-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN,N-dimethyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.5]decane-7-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155831100
Molecular FormulaC18H27F3N4O3S
Molecular Weight436.50 g/mol
Exact Mass436.18
IUPAC NameN,N-dimethyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.5]decane-7-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1nc(CN2CCC3(CCCN(C(=O)N(C)C)C3)C2)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H26N4OS.C2HF3O2/c1-13-17-14(10-22-13)9-19-8-6-16(11-19)5-4-7-20(12-16)15(21)18(2)3;3-2(4,5)1(6)7/h10H,4-9,11-12H2,1-3H3;(H,6,7)
InChIKeyWAEOHBIAKCDNMG-UHFFFAOYSA-N
XLogP3.05
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 ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.5]decane-7-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N,N-dimethyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.5]decane-7-carboxamide;2,2,2-trifluoroacetic acid (CID 155831100) is N,N-dimethyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.5]decane-7-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N,N-dimethyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.5]decane-7-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N,N-dimethyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.5]decane-7-carboxamide;2,2,2-trifluoroacetic acid is Cc1nc(CN2CCC3(CCCN(C(=O)N(C)C)C3)C2)cs1.O=C(O)C(F)(F)F.
What is the InChIKey of N,N-dimethyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.5]decane-7-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is WAEOHBIAKCDNMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4OS.C2HF3O2/c1-13-17-14(10-22-13)9-19-8-6-16(11-19)5-4-7-20(12-16)15(21)18(2)3;3-2(4,5)1(6)7/h10H,4-9,11-12H2,1-3H3;(H,6,7).
What are the key properties of N,N-dimethyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.5]decane-7-carboxamide;2,2,2-trifluoroacetic acid?
N,N-dimethyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.5]decane-7-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 436.50 g/mol, XLogP of 3.05, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.5]decane-7-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155831100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).