2-[(1-methylimidazol-2-yl)methyl]-7-(thiophen-3-ylmethyl)-2,7-diazaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)

C20H24F6N4O4S — CID 155841745

IUPAC2-[(1-methylimidazol-2-yl)methyl]-7-(thiophen-3-ylmethyl)-2,7-diazaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)
SMILESCn1ccnc1CN1CC2(CCN(Cc3ccsc3)C2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H22N4S.2C2HF3O2/c1-18-6-4-17-15(18)9-20-12-16(13-20)3-5-19(11-16)8-14-2-7-21-10-14;2*3-2(4,5)1(6)7/h2,4,6-7,10H,3,5,8-9,11-13H2,1H3;2*(H,6,7)
InChIKeyNOECLLDOQMNTAF-UHFFFAOYSA-N
MW530.49 g/mol
LogP3.46
Rot. Bonds4

About 2-[(1-methylimidazol-2-yl)methyl]-7-(thiophen-3-ylmethyl)-2,7-diazaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)

2-[(1-methylimidazol-2-yl)methyl]-7-(thiophen-3-ylmethyl)-2,7-diazaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155841745) has the molecular formula C20H24F6N4O4S and a molecular weight of 530.49 g/mol. Its IUPAC name is 2-[(1-methylimidazol-2-yl)methyl]-7-(thiophen-3-ylmethyl)-2,7-diazaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-[(1-methylimidazol-2-yl)methyl]-7-(thiophen-3-ylmethyl)-2,7-diazaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)
PubChem CID155841745
Molecular FormulaC20H24F6N4O4S
Molecular Weight530.49 g/mol
Exact Mass530.14
IUPAC Name2-[(1-methylimidazol-2-yl)methyl]-7-(thiophen-3-ylmethyl)-2,7-diazaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)
SMILESCn1ccnc1CN1CC2(CCN(Cc3ccsc3)C2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H22N4S.2C2HF3O2/c1-18-6-4-17-15(18)9-20-12-16(13-20)3-5-19(11-16)8-14-2-7-21-10-14;2*3-2(4,5)1(6)7/h2,4,6-7,10H,3,5,8-9,11-13H2,1H3;2*(H,6,7)
InChIKeyNOECLLDOQMNTAF-UHFFFAOYSA-N
XLogP3.46
TPSA98.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.49
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-methylimidazol-2-yl)methyl]-7-(thiophen-3-ylmethyl)-2,7-diazaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-[(1-methylimidazol-2-yl)methyl]-7-(thiophen-3-ylmethyl)-2,7-diazaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid) (CID 155841745) is 2-[(1-methylimidazol-2-yl)methyl]-7-(thiophen-3-ylmethyl)-2,7-diazaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-[(1-methylimidazol-2-yl)methyl]-7-(thiophen-3-ylmethyl)-2,7-diazaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-[(1-methylimidazol-2-yl)methyl]-7-(thiophen-3-ylmethyl)-2,7-diazaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid) is Cn1ccnc1CN1CC2(CCN(Cc3ccsc3)C2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[(1-methylimidazol-2-yl)methyl]-7-(thiophen-3-ylmethyl)-2,7-diazaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is NOECLLDOQMNTAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4S.2C2HF3O2/c1-18-6-4-17-15(18)9-20-12-16(13-20)3-5-19(11-16)8-14-2-7-21-10-14;2*3-2(4,5)1(6)7/h2,4,6-7,10H,3,5,8-9,11-13H2,1H3;2*(H,6,7).
What are the key properties of 2-[(1-methylimidazol-2-yl)methyl]-7-(thiophen-3-ylmethyl)-2,7-diazaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)?
2-[(1-methylimidazol-2-yl)methyl]-7-(thiophen-3-ylmethyl)-2,7-diazaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 530.49 g/mol, XLogP of 3.46, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methylimidazol-2-yl)methyl]-7-(thiophen-3-ylmethyl)-2,7-diazaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155841745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).