(1R,2R)-1-[(4R)-2-butyl-4,5-dihydro-1,3-thiazol-5-id-4-yl]-4-[4-[[2-[fluoro(diiodo)methyl]benzimidazol-1-yl]methyl]triazol-1-yl]butane-1,2-diol;uranium(2+)

C22H25FI2N6O2SU — CID 148631194

IUPAC(1R,2R)-1-[(4R)-2-butyl-4,5-dihydro-1,3-thiazol-5-id-4-yl]-4-[4-[[2-[fluoro(diiodo)methyl]benzimidazol-1-yl]methyl]triazol-1-yl]butane-1,2-diol;uranium(2+)
SMILESCCCCC1=N[C@H]([C@@H](O)[C@H](O)[CH-]Cn2cc(Cn3c(C(F)(I)I)nc4ccccc43)nn2)[CH-]S1.[U+2]
InChIInChI=1S/C22H25FI2N6O2S.U/c1-2-3-8-19-26-16(13-34-19)20(33)18(32)9-10-30-11-14(28-29-30)12-31-17-7-5-4-6-15(17)27-21(31)22(23,24)25;/h4-7,9,11,13,16,18,20,32-33H,2-3,8,10,12H2,1H3;/q-2;+2/t16-,18+,20+;/m0./s1
InChIKeyVNYXYOMWCDDIIS-DNHMSYDNSA-N
MW948.38 g/mol
LogP4.42
Rot. Bonds11

About (1R,2R)-1-[(4R)-2-butyl-4,5-dihydro-1,3-thiazol-5-id-4-yl]-4-[4-[[2-[fluoro(diiodo)methyl]benzimidazol-1-yl]methyl]triazol-1-yl]butane-1,2-diol;uranium(2+)

(1R,2R)-1-[(4R)-2-butyl-4,5-dihydro-1,3-thiazol-5-id-4-yl]-4-[4-[[2-[fluoro(diiodo)methyl]benzimidazol-1-yl]methyl]triazol-1-yl]butane-1,2-diol;uranium(2+) (PubChem CID 148631194) has the molecular formula C22H25FI2N6O2SU and a molecular weight of 948.38 g/mol. Its IUPAC name is (1R,2R)-1-[(4R)-2-butyl-4,5-dihydro-1,3-thiazol-5-id-4-yl]-4-[4-[[2-[fluoro(diiodo)methyl]benzimidazol-1-yl]methyl]triazol-1-yl]butane-1,2-diol;uranium(2+).

Molecular Properties

Compound Name(1R,2R)-1-[(4R)-2-butyl-4,5-dihydro-1,3-thiazol-5-id-4-yl]-4-[4-[[2-[fluoro(diiodo)methyl]benzimidazol-1-yl]methyl]triazol-1-yl]butane-1,2-diol;uranium(2+)
PubChem CID148631194
Molecular FormulaC22H25FI2N6O2SU
Molecular Weight948.38 g/mol
Exact Mass948.03
IUPAC Name(1R,2R)-1-[(4R)-2-butyl-4,5-dihydro-1,3-thiazol-5-id-4-yl]-4-[4-[[2-[fluoro(diiodo)methyl]benzimidazol-1-yl]methyl]triazol-1-yl]butane-1,2-diol;uranium(2+)
SMILESCCCCC1=N[C@H]([C@@H](O)[C@H](O)[CH-]Cn2cc(Cn3c(C(F)(I)I)nc4ccccc43)nn2)[CH-]S1.[U+2]
InChIInChI=1S/C22H25FI2N6O2S.U/c1-2-3-8-19-26-16(13-34-19)20(33)18(32)9-10-30-11-14(28-29-30)12-31-17-7-5-4-6-15(17)27-21(31)22(23,24)25;/h4-7,9,11,13,16,18,20,32-33H,2-3,8,10,12H2,1H3;/q-2;+2/t16-,18+,20+;/m0./s1
InChIKeyVNYXYOMWCDDIIS-DNHMSYDNSA-N
XLogP4.42
TPSA101.35 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500948.38
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-butyl-2-(trifluoromethyl)benzimidazole
CID 3746789
(3aR,5R,6S,7R,7aR)-5-[[4-[(4-chlorophenoxy)methyl]triazol-1-yl]methyl]-2-ethylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol;(3aR,5R,6S,7R,7aR)-5-[[4-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]triazol-1-yl]methyl]-2-ethylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol;(3aR,5R,6S,7R,7aR)-2-ethylimino-5-[[4-[(4-fluorophenoxy)methyl]triazol-1-yl]methyl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol;(3aR,5R,6S,7R,7aR)-2-ethylimino-5-[[4-[[4-(1-hydroxyethyl)phenoxy]methyl]triazol-1-yl]methyl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol;(3aR,5R,6S,7R,7aR)-2-ethylimino-5-[[4-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]triazol-1-yl]methyl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
CID 160732734
2-[2-[(2-butylbenzimidazol-1-yl)methyl]benzimidazol-1-yl]acetamide
CID 46784668
4-[(2-butylbenzimidazol-1-yl)methyl]benzoic acid
CID 14987298
1-[[1-(4-methylphenyl)triazol-4-yl]methyl]-2-pyridin-2-ylbenzimidazole
CID 67473012
3-(2-butylbenzimidazol-1-yl)propan-1-ol
CID 82149501
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CID 17000368
3-(2-ethylbenzimidazol-1-yl)-1,1,1-trifluoropropan-2-ol
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(2R)-1-(2-methylsulfanylbenzimidazol-1-yl)propan-2-ol
CID 67563513
2-[2-[[4-(aminomethyl)triazol-1-yl]methyl]benzimidazol-1-yl]ethanol
CID 115458039
1-(2-propylbenzimidazol-1-yl)butan-2-ol
CID 112632256

Frequently Asked Questions

What is the IUPAC name of (1R,2R)-1-[(4R)-2-butyl-4,5-dihydro-1,3-thiazol-5-id-4-yl]-4-[4-[[2-[fluoro(diiodo)methyl]benzimidazol-1-yl]methyl]triazol-1-yl]butane-1,2-diol;uranium(2+)?
The IUPAC name of (1R,2R)-1-[(4R)-2-butyl-4,5-dihydro-1,3-thiazol-5-id-4-yl]-4-[4-[[2-[fluoro(diiodo)methyl]benzimidazol-1-yl]methyl]triazol-1-yl]butane-1,2-diol;uranium(2+) (CID 148631194) is (1R,2R)-1-[(4R)-2-butyl-4,5-dihydro-1,3-thiazol-5-id-4-yl]-4-[4-[[2-[fluoro(diiodo)methyl]benzimidazol-1-yl]methyl]triazol-1-yl]butane-1,2-diol;uranium(2+).
What is the SMILES notation for (1R,2R)-1-[(4R)-2-butyl-4,5-dihydro-1,3-thiazol-5-id-4-yl]-4-[4-[[2-[fluoro(diiodo)methyl]benzimidazol-1-yl]methyl]triazol-1-yl]butane-1,2-diol;uranium(2+)?
The canonical SMILES for (1R,2R)-1-[(4R)-2-butyl-4,5-dihydro-1,3-thiazol-5-id-4-yl]-4-[4-[[2-[fluoro(diiodo)methyl]benzimidazol-1-yl]methyl]triazol-1-yl]butane-1,2-diol;uranium(2+) is CCCCC1=N[C@H]([C@@H](O)[C@H](O)[CH-]Cn2cc(Cn3c(C(F)(I)I)nc4ccccc43)nn2)[CH-]S1.[U+2].
What is the InChIKey of (1R,2R)-1-[(4R)-2-butyl-4,5-dihydro-1,3-thiazol-5-id-4-yl]-4-[4-[[2-[fluoro(diiodo)methyl]benzimidazol-1-yl]methyl]triazol-1-yl]butane-1,2-diol;uranium(2+)?
The InChIKey is VNYXYOMWCDDIIS-DNHMSYDNSA-N. The full InChI is InChI=1S/C22H25FI2N6O2S.U/c1-2-3-8-19-26-16(13-34-19)20(33)18(32)9-10-30-11-14(28-29-30)12-31-17-7-5-4-6-15(17)27-21(31)22(23,24)25;/h4-7,9,11,13,16,18,20,32-33H,2-3,8,10,12H2,1H3;/q-2;+2/t16-,18+,20+;/m0./s1.
What are the key properties of (1R,2R)-1-[(4R)-2-butyl-4,5-dihydro-1,3-thiazol-5-id-4-yl]-4-[4-[[2-[fluoro(diiodo)methyl]benzimidazol-1-yl]methyl]triazol-1-yl]butane-1,2-diol;uranium(2+)?
(1R,2R)-1-[(4R)-2-butyl-4,5-dihydro-1,3-thiazol-5-id-4-yl]-4-[4-[[2-[fluoro(diiodo)methyl]benzimidazol-1-yl]methyl]triazol-1-yl]butane-1,2-diol;uranium(2+) has a molecular weight of 948.38 g/mol, XLogP of 4.42, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R)-1-[(4R)-2-butyl-4,5-dihydro-1,3-thiazol-5-id-4-yl]-4-[4-[[2-[fluoro(diiodo)methyl]benzimidazol-1-yl]methyl]triazol-1-yl]butane-1,2-diol;uranium(2+) is sourced from PubChem (CID 148631194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).