4-[(5-methylthiophen-2-yl)methyl]-8-propan-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)

C21H30F6N2O6S — CID 118746259

IUPAC4-[(5-methylthiophen-2-yl)methyl]-8-propan-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)
SMILESCc1ccc(CN2CCOC3(COCCN(C(C)C)C3)C2)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H28N2O2S.2C2HF3O2/c1-14(2)19-7-8-20-13-17(12-19)11-18(6-9-21-17)10-16-5-4-15(3)22-16;2*3-2(4,5)1(6)7/h4-5,14H,6-13H2,1-3H3;2*(H,6,7)
InChIKeyMZWBAROXHRQYGW-UHFFFAOYSA-N
MW552.53 g/mol
LogP3.63
Rot. Bonds3

About 4-[(5-methylthiophen-2-yl)methyl]-8-propan-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)

4-[(5-methylthiophen-2-yl)methyl]-8-propan-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118746259) has the molecular formula C21H30F6N2O6S and a molecular weight of 552.53 g/mol. Its IUPAC name is 4-[(5-methylthiophen-2-yl)methyl]-8-propan-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name4-[(5-methylthiophen-2-yl)methyl]-8-propan-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)
PubChem CID118746259
Molecular FormulaC21H30F6N2O6S
Molecular Weight552.53 g/mol
Exact Mass552.17
IUPAC Name4-[(5-methylthiophen-2-yl)methyl]-8-propan-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)
SMILESCc1ccc(CN2CCOC3(COCCN(C(C)C)C3)C2)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H28N2O2S.2C2HF3O2/c1-14(2)19-7-8-20-13-17(12-19)11-18(6-9-21-17)10-16-5-4-15(3)22-16;2*3-2(4,5)1(6)7/h4-5,14H,6-13H2,1-3H3;2*(H,6,7)
InChIKeyMZWBAROXHRQYGW-UHFFFAOYSA-N
XLogP3.63
TPSA99.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.53
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-methylthiophen-2-yl)methyl]-8-propan-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 4-[(5-methylthiophen-2-yl)methyl]-8-propan-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid) (CID 118746259) is 4-[(5-methylthiophen-2-yl)methyl]-8-propan-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 4-[(5-methylthiophen-2-yl)methyl]-8-propan-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 4-[(5-methylthiophen-2-yl)methyl]-8-propan-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid) is Cc1ccc(CN2CCOC3(COCCN(C(C)C)C3)C2)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[(5-methylthiophen-2-yl)methyl]-8-propan-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is MZWBAROXHRQYGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O2S.2C2HF3O2/c1-14(2)19-7-8-20-13-17(12-19)11-18(6-9-21-17)10-16-5-4-15(3)22-16;2*3-2(4,5)1(6)7/h4-5,14H,6-13H2,1-3H3;2*(H,6,7).
What are the key properties of 4-[(5-methylthiophen-2-yl)methyl]-8-propan-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)?
4-[(5-methylthiophen-2-yl)methyl]-8-propan-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 552.53 g/mol, XLogP of 3.63, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-methylthiophen-2-yl)methyl]-8-propan-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118746259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).