2-methylpropyl 2-[5-(4-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate

C23H25N5O2S — CID 123835163

IUPAC2-methylpropyl 2-[5-(4-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)COC(=O)N1CCCC1c1ncc(-c2ccc(-c3cn4ccsc4n3)cc2)[nH]1
InChIInChI=1S/C23H25N5O2S/c1-15(2)14-30-23(29)28-9-3-4-20(28)21-24-12-18(25-21)16-5-7-17(8-6-16)19-13-27-10-11-31-22(27)26-19/h5-8,10-13,15,20H,3-4,9,14H2,1-2H3,(H,24,25)
InChIKeyFJDGSLQVBWDRJX-UHFFFAOYSA-N
MW435.55 g/mol
LogP5.38
Rot. Bonds5

About 2-methylpropyl 2-[5-(4-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate

2-methylpropyl 2-[5-(4-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 123835163) has the molecular formula C23H25N5O2S and a molecular weight of 435.55 g/mol. Its IUPAC name is 2-methylpropyl 2-[5-(4-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 2-[5-(4-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
PubChem CID123835163
Molecular FormulaC23H25N5O2S
Molecular Weight435.55 g/mol
Exact Mass435.17
IUPAC Name2-methylpropyl 2-[5-(4-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)COC(=O)N1CCCC1c1ncc(-c2ccc(-c3cn4ccsc4n3)cc2)[nH]1
InChIInChI=1S/C23H25N5O2S/c1-15(2)14-30-23(29)28-9-3-4-20(28)21-24-12-18(25-21)16-5-7-17(8-6-16)19-13-27-10-11-31-22(27)26-19/h5-8,10-13,15,20H,3-4,9,14H2,1-2H3,(H,24,25)
InChIKeyFJDGSLQVBWDRJX-UHFFFAOYSA-N
XLogP5.38
TPSA75.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.55
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl (2S)-2-[5-[4-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1,3-thiazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 67224828
2-methylpropyl 2-(5-ethynyl-1H-imidazol-2-yl)pyrrolidine-1-carboxylate
CID 123539346
(2S)-2-amino-1-[2-[5-[4-[4-[2-[1-[(2S)-2-aminobutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one
CID 25229825
tert-butyl 2-[5-[4-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 138469664
N-[(2S)-1-[(2S)-2-[5-[4-[3-[4-[2-[1-(2-acetamido-3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-hydroxyacetamide
CID 58310278
tert-butyl 2-[5-(4-phenylphenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 66780708
(2S)-3-methyl-2-(methylamino)-1-[2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-(methylamino)pentanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]pentan-1-one
CID 67147145
(2S,3S)-3-methyl-2-(methylamino)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S,3S)-3-methyl-2-(methylamino)pentanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]pentan-1-one
CID 118928224
1-[2-[4-[4-[2-[4-[2-[(2S)-1-acetylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]ethanone
CID 58310353
methyl N-[(2S)-1-[(2R)-2-[5-[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinolin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 85470910
N-[(2S)-1-[(2S)-2-[5-[4-[2-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-hydroxyacetamide
CID 58310159
tert-butyl 2-[5-(4-bromophenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;hydrobromide
CID 66720422

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-[5-(4-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of 2-methylpropyl 2-[5-(4-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (CID 123835163) is 2-methylpropyl 2-[5-(4-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for 2-methylpropyl 2-[5-(4-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for 2-methylpropyl 2-[5-(4-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is CC(C)COC(=O)N1CCCC1c1ncc(-c2ccc(-c3cn4ccsc4n3)cc2)[nH]1.
What is the InChIKey of 2-methylpropyl 2-[5-(4-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is FJDGSLQVBWDRJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O2S/c1-15(2)14-30-23(29)28-9-3-4-20(28)21-24-12-18(25-21)16-5-7-17(8-6-16)19-13-27-10-11-31-22(27)26-19/h5-8,10-13,15,20H,3-4,9,14H2,1-2H3,(H,24,25).
What are the key properties of 2-methylpropyl 2-[5-(4-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
2-methylpropyl 2-[5-(4-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 435.55 g/mol, XLogP of 5.38, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-[5-(4-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 123835163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).