2-[(1-methylimidazol-2-yl)methyl]-10-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)

C22H29F6N5O5S — CID 155853044

IUPAC2-[(1-methylimidazol-2-yl)methyl]-10-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
SMILESCc1nc(CN2CCOCC3(CCN(Cc4nccn4C)C3)C2)cs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H27N5OS.2C2HF3O2/c1-15-20-16(11-25-15)9-23-7-8-24-14-18(13-23)3-5-22(12-18)10-17-19-4-6-21(17)2;2*3-2(4,5)1(6)7/h4,6,11H,3,5,7-10,12-14H2,1-2H3;2*(H,6,7)
InChIKeyWLTPSHBIROXETP-UHFFFAOYSA-N
MW589.56 g/mol
LogP3.18
Rot. Bonds4

About 2-[(1-methylimidazol-2-yl)methyl]-10-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)

2-[(1-methylimidazol-2-yl)methyl]-10-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155853044) has the molecular formula C22H29F6N5O5S and a molecular weight of 589.56 g/mol. Its IUPAC name is 2-[(1-methylimidazol-2-yl)methyl]-10-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-[(1-methylimidazol-2-yl)methyl]-10-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
PubChem CID155853044
Molecular FormulaC22H29F6N5O5S
Molecular Weight589.56 g/mol
Exact Mass589.18
IUPAC Name2-[(1-methylimidazol-2-yl)methyl]-10-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
SMILESCc1nc(CN2CCOCC3(CCN(Cc4nccn4C)C3)C2)cs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H27N5OS.2C2HF3O2/c1-15-20-16(11-25-15)9-23-7-8-24-14-18(13-23)3-5-22(12-18)10-17-19-4-6-21(17)2;2*3-2(4,5)1(6)7/h4,6,11H,3,5,7-10,12-14H2,1-2H3;2*(H,6,7)
InChIKeyWLTPSHBIROXETP-UHFFFAOYSA-N
XLogP3.18
TPSA121.02 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.56
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[(1-methylimidazol-2-yl)methyl]-10-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

4-[[6-(Cyclopropylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methyl]-2-methyl-1,3-thiazole;2,2,2-trifluoroacetic acid
CID 118743596
4-[[6-(Methoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methyl]-2-methyl-1,3-thiazole;2,2,2-trifluoroacetic acid
CID 118743602
4-[[6-(Ethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methyl]-2-methyl-1,3-thiazole;2,2,2-trifluoroacetic acid
CID 118743607
2-Methyl-4-[[6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
CID 118746155
4-[[8-[(2-Methyl-1,3-thiazol-4-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid)
CID 118746157
10-[(2-Methyl-1,3-thiazol-4-yl)methyl]-2-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
CID 118746436
4-[[8-(2-Methoxyethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methoxymethyl]-2-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
CID 118746534
4-[(8-Ethyl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl)methoxymethyl]-2-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
CID 118746541
2-[(1-Methylimidazol-2-yl)methyl]-10-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
CID 155829502
4-[[(3aS,6aR)-5-[(1-methylimidazol-2-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-2-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
CID 155844927
10-[(2-Methyl-1,3-thiazol-4-yl)methyl]-2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
CID 155849490
2-[(1-Methylimidazol-2-yl)methyl]-10-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;tris(2,2,2-trifluoroacetic acid)
CID 171685872

Frequently Asked Questions

What is the IUPAC name of 2-[(1-methylimidazol-2-yl)methyl]-10-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-[(1-methylimidazol-2-yl)methyl]-10-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid) (CID 155853044) is 2-[(1-methylimidazol-2-yl)methyl]-10-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-[(1-methylimidazol-2-yl)methyl]-10-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-[(1-methylimidazol-2-yl)methyl]-10-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid) is Cc1nc(CN2CCOCC3(CCN(Cc4nccn4C)C3)C2)cs1.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]-10-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is WLTPSHBIROXETP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5OS.2C2HF3O2/c1-15-20-16(11-25-15)9-23-7-8-24-14-18(13-23)3-5-22(12-18)10-17-19-4-6-21(17)2;2*3-2(4,5)1(6)7/h4,6,11H,3,5,7-10,12-14H2,1-2H3;2*(H,6,7).
What are the key properties of 2-[(1-methylimidazol-2-yl)methyl]-10-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)?
2-[(1-methylimidazol-2-yl)methyl]-10-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 589.56 g/mol, XLogP of 3.18, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methylimidazol-2-yl)methyl]-10-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155853044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).