N,N-dimethyl-2-[4-(1,3-thiazol-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]ethanamine;bis(2,2,2-trifluoroacetic acid)

C20H30F6N4O6S — CID 171694446

IUPACN,N-dimethyl-2-[4-(1,3-thiazol-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]ethanamine;bis(2,2,2-trifluoroacetic acid)
SMILESCN(C)CCN1CCOCC2(C1)CN(Cc1nccs1)CCO2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H28N4O2S.2C2HF3O2/c1-18(2)4-5-19-6-8-21-14-16(12-19)13-20(7-9-22-16)11-15-17-3-10-23-15;2*3-2(4,5)1(6)7/h3,10H,4-9,11-14H2,1-2H3;2*(H,6,7)
InChIKeyBJFDESWOGZLPRW-UHFFFAOYSA-N
MW568.54 g/mol
LogP1.87
Rot. Bonds5

About N,N-dimethyl-2-[4-(1,3-thiazol-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]ethanamine;bis(2,2,2-trifluoroacetic acid)

N,N-dimethyl-2-[4-(1,3-thiazol-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]ethanamine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 171694446) has the molecular formula C20H30F6N4O6S and a molecular weight of 568.54 g/mol. Its IUPAC name is N,N-dimethyl-2-[4-(1,3-thiazol-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]ethanamine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN,N-dimethyl-2-[4-(1,3-thiazol-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]ethanamine;bis(2,2,2-trifluoroacetic acid)
PubChem CID171694446
Molecular FormulaC20H30F6N4O6S
Molecular Weight568.54 g/mol
Exact Mass568.18
IUPAC NameN,N-dimethyl-2-[4-(1,3-thiazol-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]ethanamine;bis(2,2,2-trifluoroacetic acid)
SMILESCN(C)CCN1CCOCC2(C1)CN(Cc1nccs1)CCO2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H28N4O2S.2C2HF3O2/c1-18(2)4-5-19-6-8-21-14-16(12-19)13-20(7-9-22-16)11-15-17-3-10-23-15;2*3-2(4,5)1(6)7/h3,10H,4-9,11-14H2,1-2H3;2*(H,6,7)
InChIKeyBJFDESWOGZLPRW-UHFFFAOYSA-N
XLogP1.87
TPSA115.67 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.54
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N,N-dimethyl-2-[4-(1,3-thiazol-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]ethanamine;bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

8-Propan-2-yl-4-(1,3-thiazol-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane
CID 118746450
N,N-dimethyl-2-[4-(1,3-thiazol-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]ethanamine
CID 118747132
8-Methylsulfonyl-4-(1,3-thiazol-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid
CID 118743930
8-Propan-2-yl-4-(1,3-thiazol-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)
CID 118746449
N,N-dimethyl-2-[4-(1,3-thiazol-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]ethanamine;tris(2,2,2-trifluoroacetic acid)
CID 118747131
1-[4-(1,3-Thiazol-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155824528
8-[(2-Methyl-1,3-thiazol-4-yl)methyl]-4-(1,3-thiazol-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)
CID 155825382
8-Prop-2-enyl-4-(1,3-thiazol-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)
CID 155825516
9-(2-Methylpropyl)-7-(1,3-thiazol-2-ylmethyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonane;bis(2,2,2-trifluoroacetic acid)
CID 155826529
9-(2-Methoxyethyl)-2-(1,3-thiazol-2-ylmethyl)-1,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepine-7-carboxylic acid;tris(2,2,2-trifluoroacetic acid)
CID 155827793
9-(2-Methoxyethyl)-7-(1,3-thiazol-2-ylmethyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonane;bis(2,2,2-trifluoroacetic acid)
CID 155828138
11-Ethyl-2-(1,3-thiazol-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)
CID 155835594

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[4-(1,3-thiazol-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]ethanamine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of N,N-dimethyl-2-[4-(1,3-thiazol-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]ethanamine;bis(2,2,2-trifluoroacetic acid) (CID 171694446) is N,N-dimethyl-2-[4-(1,3-thiazol-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]ethanamine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N,N-dimethyl-2-[4-(1,3-thiazol-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]ethanamine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N,N-dimethyl-2-[4-(1,3-thiazol-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]ethanamine;bis(2,2,2-trifluoroacetic acid) is CN(C)CCN1CCOCC2(C1)CN(Cc1nccs1)CCO2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of N,N-dimethyl-2-[4-(1,3-thiazol-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]ethanamine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is BJFDESWOGZLPRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O2S.2C2HF3O2/c1-18(2)4-5-19-6-8-21-14-16(12-19)13-20(7-9-22-16)11-15-17-3-10-23-15;2*3-2(4,5)1(6)7/h3,10H,4-9,11-14H2,1-2H3;2*(H,6,7).
What are the key properties of N,N-dimethyl-2-[4-(1,3-thiazol-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]ethanamine;bis(2,2,2-trifluoroacetic acid)?
N,N-dimethyl-2-[4-(1,3-thiazol-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]ethanamine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 568.54 g/mol, XLogP of 1.87, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[4-(1,3-thiazol-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]ethanamine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 171694446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).