N,N-dimethyl-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxamide;2,2,2-trifluoroacetic acid

C17H25F3N4O4S — CID 155844479

IUPACN,N-dimethyl-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxamide;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)N1CCC2(CC1)CN(Cc1nccs1)CCO2.O=C(O)C(F)(F)F
InChIInChI=1S/C15H24N4O2S.C2HF3O2/c1-17(2)14(20)19-6-3-15(4-7-19)12-18(8-9-21-15)11-13-16-5-10-22-13;3-2(4,5)1(6)7/h5,10H,3-4,6-9,11-12H2,1-2H3;(H,6,7)
InChIKeyFCCSPDNCTBSOLV-UHFFFAOYSA-N
MW438.47 g/mol
LogP2.12
Rot. Bonds2

About N,N-dimethyl-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxamide;2,2,2-trifluoroacetic acid

N,N-dimethyl-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155844479) has the molecular formula C17H25F3N4O4S and a molecular weight of 438.47 g/mol. Its IUPAC name is N,N-dimethyl-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN,N-dimethyl-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155844479
Molecular FormulaC17H25F3N4O4S
Molecular Weight438.47 g/mol
Exact Mass438.15
IUPAC NameN,N-dimethyl-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxamide;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)N1CCC2(CC1)CN(Cc1nccs1)CCO2.O=C(O)C(F)(F)F
InChIInChI=1S/C15H24N4O2S.C2HF3O2/c1-17(2)14(20)19-6-3-15(4-7-19)12-18(8-9-21-15)11-13-16-5-10-22-13;3-2(4,5)1(6)7/h5,10H,3-4,6-9,11-12H2,1-2H3;(H,6,7)
InChIKeyFCCSPDNCTBSOLV-UHFFFAOYSA-N
XLogP2.12
TPSA86.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.47
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N,N-dimethyl-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

US10858373, Example 19
CID 135251273
9-Cyclopropylsulfonyl-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
CID 118743011
4,5-Dimethyl-9-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
CID 118743672
4-(Cyclopropylmethyl)-9-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
CID 118743952
4-(Cyclopropylmethyl)-5-methyl-9-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
CID 118744209
(1-Fluorocyclopropyl)-[4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone
CID 131684991
(3,3-Difluorocyclobutyl)-[4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone
CID 131685043
9-Methylsulfonyl-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
CID 155823971
4-Methyl-9-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
CID 155825744
2-Methoxy-1-[4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155828507
9-(Cyclopropylmethyl)-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
CID 155829871
1-[4-(1,3-Thiazol-2-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155831848

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N,N-dimethyl-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxamide;2,2,2-trifluoroacetic acid (CID 155844479) is N,N-dimethyl-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N,N-dimethyl-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N,N-dimethyl-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxamide;2,2,2-trifluoroacetic acid is CN(C)C(=O)N1CCC2(CC1)CN(Cc1nccs1)CCO2.O=C(O)C(F)(F)F.
What is the InChIKey of N,N-dimethyl-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is FCCSPDNCTBSOLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4O2S.C2HF3O2/c1-17(2)14(20)19-6-3-15(4-7-19)12-18(8-9-21-15)11-13-16-5-10-22-13;3-2(4,5)1(6)7/h5,10H,3-4,6-9,11-12H2,1-2H3;(H,6,7).
What are the key properties of N,N-dimethyl-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxamide;2,2,2-trifluoroacetic acid?
N,N-dimethyl-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 438.47 g/mol, XLogP of 2.12, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155844479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).