N-[[7-[(5-methylthiophen-2-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]pyrazin-2-amine;2,2,2-trifluoroacetic acid

C21H27F3N4O4S — CID 155841832

IUPACN-[[7-[(5-methylthiophen-2-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]pyrazin-2-amine;2,2,2-trifluoroacetic acid
SMILESCc1ccc(CN2CCOCC3(CC(CNc4cnccn4)CO3)C2)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H26N4O2S.C2HF3O2/c1-15-2-3-17(26-15)11-23-6-7-24-14-19(13-23)8-16(12-25-19)9-22-18-10-20-4-5-21-18;3-2(4,5)1(6)7/h2-5,10,16H,6-9,11-14H2,1H3,(H,21,22);(H,6,7)
InChIKeyCLZHEYSGDJBZII-UHFFFAOYSA-N
MW488.53 g/mol
LogP3.20
Rot. Bonds5

About N-[[7-[(5-methylthiophen-2-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]pyrazin-2-amine;2,2,2-trifluoroacetic acid

N-[[7-[(5-methylthiophen-2-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]pyrazin-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 155841832) has the molecular formula C21H27F3N4O4S and a molecular weight of 488.53 g/mol. Its IUPAC name is N-[[7-[(5-methylthiophen-2-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]pyrazin-2-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[[7-[(5-methylthiophen-2-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]pyrazin-2-amine;2,2,2-trifluoroacetic acid
PubChem CID155841832
Molecular FormulaC21H27F3N4O4S
Molecular Weight488.53 g/mol
Exact Mass488.17
IUPAC NameN-[[7-[(5-methylthiophen-2-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]pyrazin-2-amine;2,2,2-trifluoroacetic acid
SMILESCc1ccc(CN2CCOCC3(CC(CNc4cnccn4)CO3)C2)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H26N4O2S.C2HF3O2/c1-15-2-3-17(26-15)11-23-6-7-24-14-19(13-23)8-16(12-25-19)9-22-18-10-20-4-5-21-18;3-2(4,5)1(6)7/h2-5,10,16H,6-9,11-14H2,1H3,(H,21,22);(H,6,7)
InChIKeyCLZHEYSGDJBZII-UHFFFAOYSA-N
XLogP3.20
TPSA96.81 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.53
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[[7-[(5-methylthiophen-2-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]pyrazin-2-amine;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

6-methyl-N-[[7-(pyridin-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]pyridazin-3-amine;2,2,2-trifluoroacetic acid
CID 155841330
4-[(5-methylthiophen-2-yl)methyl]-8-pyrazin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
CID 171672882
3-fluoro-N-[[7-(pyridin-3-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]aniline;bis(2,2,2-trifluoroacetic acid)
CID 155857030
N,N-dimethyl-1-[(3S,5S)-7-[(5-methylthiophen-2-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methanamine
CID 98814650
3-(pyrrolidin-1-ylmethyl)-7-(thiophen-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
CID 155839283
(3S,5S)-9-[(5-methylthiophen-2-yl)methyl]-3-(pyridin-3-ylmethoxy)-1-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155831618
2-[3-[(pyridin-2-ylamino)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]ethanol
CID 131642807
N-methyl-7-[(5-methylthiophen-2-yl)methyl]-N-(pyridin-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine;bis(2,2,2-trifluoroacetic acid)
CID 155854784
4-(5-methylthiophen-2-yl)-8-(1,3-thiazol-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one;2,2,2-trifluoroacetic acid
CID 118744322
N-methyl-8-[(5-methylthiophen-2-yl)methyl]-N-(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid)
CID 171689993
1-[7-[(4-fluorophenyl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]-N,N-dimethylmethanamine;bis(2,2,2-trifluoroacetic acid)
CID 155837220
2-[(5-methylthiophen-2-yl)methyl]-8-(oxan-4-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
CID 155835158

Frequently Asked Questions

What is the IUPAC name of N-[[7-[(5-methylthiophen-2-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]pyrazin-2-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[[7-[(5-methylthiophen-2-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]pyrazin-2-amine;2,2,2-trifluoroacetic acid (CID 155841832) is N-[[7-[(5-methylthiophen-2-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]pyrazin-2-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[[7-[(5-methylthiophen-2-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]pyrazin-2-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[[7-[(5-methylthiophen-2-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]pyrazin-2-amine;2,2,2-trifluoroacetic acid is Cc1ccc(CN2CCOCC3(CC(CNc4cnccn4)CO3)C2)s1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[[7-[(5-methylthiophen-2-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]pyrazin-2-amine;2,2,2-trifluoroacetic acid?
The InChIKey is CLZHEYSGDJBZII-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O2S.C2HF3O2/c1-15-2-3-17(26-15)11-23-6-7-24-14-19(13-23)8-16(12-25-19)9-22-18-10-20-4-5-21-18;3-2(4,5)1(6)7/h2-5,10,16H,6-9,11-14H2,1H3,(H,21,22);(H,6,7).
What are the key properties of N-[[7-[(5-methylthiophen-2-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]pyrazin-2-amine;2,2,2-trifluoroacetic acid?
N-[[7-[(5-methylthiophen-2-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]pyrazin-2-amine;2,2,2-trifluoroacetic acid has a molecular weight of 488.53 g/mol, XLogP of 3.20, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[7-[(5-methylthiophen-2-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]pyrazin-2-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155841832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).