methyl 2-[[(2S,5S)-5-(6-bromo-2-pyridinyl)oxan-2-yl]methyl]-3-(1,3-thiazol-5-ylmethyl)benzimidazole-5-carboxylate

C24H23BrN4O3S — CID 166020703

IUPACmethyl 2-[[(2S,5S)-5-(6-bromo-2-pyridinyl)oxan-2-yl]methyl]-3-(1,3-thiazol-5-ylmethyl)benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2nc(C[C@@H]3CC[C@@H](c4cccc(Br)n4)CO3)n(Cc3cncs3)c2c1
InChIInChI=1S/C24H23BrN4O3S/c1-31-24(30)15-6-8-20-21(9-15)29(12-18-11-26-14-33-18)23(28-20)10-17-7-5-16(13-32-17)19-3-2-4-22(25)27-19/h2-4,6,8-9,11,14,16-17H,5,7,10,12-13H2,1H3/t16-,17+/m1/s1
InChIKeyKYKDEZFLJHSCBY-SJORKVTESA-N
MW527.44 g/mol
LogP4.99
Rot. Bonds6

About methyl 2-[[(2S,5S)-5-(6-bromo-2-pyridinyl)oxan-2-yl]methyl]-3-(1,3-thiazol-5-ylmethyl)benzimidazole-5-carboxylate

methyl 2-[[(2S,5S)-5-(6-bromo-2-pyridinyl)oxan-2-yl]methyl]-3-(1,3-thiazol-5-ylmethyl)benzimidazole-5-carboxylate (PubChem CID 166020703) has the molecular formula C24H23BrN4O3S and a molecular weight of 527.44 g/mol. Its IUPAC name is methyl 2-[[(2S,5S)-5-(6-bromo-2-pyridinyl)oxan-2-yl]methyl]-3-(1,3-thiazol-5-ylmethyl)benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[(2S,5S)-5-(6-bromo-2-pyridinyl)oxan-2-yl]methyl]-3-(1,3-thiazol-5-ylmethyl)benzimidazole-5-carboxylate
PubChem CID166020703
Molecular FormulaC24H23BrN4O3S
Molecular Weight527.44 g/mol
Exact Mass526.07
IUPAC Namemethyl 2-[[(2S,5S)-5-(6-bromo-2-pyridinyl)oxan-2-yl]methyl]-3-(1,3-thiazol-5-ylmethyl)benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2nc(C[C@@H]3CC[C@@H](c4cccc(Br)n4)CO3)n(Cc3cncs3)c2c1
InChIInChI=1S/C24H23BrN4O3S/c1-31-24(30)15-6-8-20-21(9-15)29(12-18-11-26-14-33-18)23(28-20)10-17-7-5-16(13-32-17)19-3-2-4-22(25)27-19/h2-4,6,8-9,11,14,16-17H,5,7,10,12-13H2,1H3/t16-,17+/m1/s1
InChIKeyKYKDEZFLJHSCBY-SJORKVTESA-N
XLogP4.99
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.44
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze methyl 2-[[(2S,5S)-5-(6-bromo-2-pyridinyl)oxan-2-yl]methyl]-3-(1,3-thiazol-5-ylmethyl)benzimidazole-5-carboxylate with MolForge

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Related Compounds

Methyl 1-(2,4-diaminoquinazolin-7-yl)-2-(1,3-thiazol-2-yl)benzimidazole-5-carboxylate
CID 67606874
Ethyl 1-ethyl-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethylsulfanyl)benzimidazole-5-carboxylate
CID 2998529
Ethyl 2-{[(4-bromo-2-fluorophenyl)methyl]sulfanyl}-1-[(pyridin-2-YL)methyl]-1H-1,3-benzodiazole-5-carboxylate
CID 46101539
Ethyl 2-{[(2-bromo-5-fluorophenyl)methyl]sulfanyl}-1-[(pyridin-2-YL)methyl]-1H-1,3-benzodiazole-5-carboxylate
CID 46101592
Ethyl 4-[[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]-(2,2,2-trifluoroethyl)amino]benzoate
CID 57538745
3-[[(2S)-oxetan-2-yl]methyl]-2-[[4-[2-[[6-(trifluoromethyl)pyridin-3-yl]methoxy]-1,3-thiazol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]benzimidazole-5-carboxylic acid
CID 155190665
3-(oxetan-2-ylmethyl)-2-[[4-[2-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]-1,3-thiazol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]benzimidazole-5-carboxylic acid
CID 155190668
methyl 2-[[(2R,5R)-5-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]oxan-2-yl]methyl]-3-(1,3-thiazol-5-ylmethyl)benzimidazole-5-carboxylate
CID 166020605
methyl 2-[[4-[6-[(2-bromo-1,3-thiazol-5-yl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
CID 166088064
methyl 2-[[4-[6-[(2-bromo-1,3-thiazol-5-yl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
CID 166088224
ethyl 2-[[4-[6-[(5-bromo-1,3-thiazol-2-yl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
CID 166088489
methyl 2-[[4-[6-[(5-bromo-1,3-thiazol-2-yl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
CID 166088525

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2S,5S)-5-(6-bromo-2-pyridinyl)oxan-2-yl]methyl]-3-(1,3-thiazol-5-ylmethyl)benzimidazole-5-carboxylate?
The IUPAC name of methyl 2-[[(2S,5S)-5-(6-bromo-2-pyridinyl)oxan-2-yl]methyl]-3-(1,3-thiazol-5-ylmethyl)benzimidazole-5-carboxylate (CID 166020703) is methyl 2-[[(2S,5S)-5-(6-bromo-2-pyridinyl)oxan-2-yl]methyl]-3-(1,3-thiazol-5-ylmethyl)benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 2-[[(2S,5S)-5-(6-bromo-2-pyridinyl)oxan-2-yl]methyl]-3-(1,3-thiazol-5-ylmethyl)benzimidazole-5-carboxylate?
The canonical SMILES for methyl 2-[[(2S,5S)-5-(6-bromo-2-pyridinyl)oxan-2-yl]methyl]-3-(1,3-thiazol-5-ylmethyl)benzimidazole-5-carboxylate is COC(=O)c1ccc2nc(C[C@@H]3CC[C@@H](c4cccc(Br)n4)CO3)n(Cc3cncs3)c2c1.
What is the InChIKey of methyl 2-[[(2S,5S)-5-(6-bromo-2-pyridinyl)oxan-2-yl]methyl]-3-(1,3-thiazol-5-ylmethyl)benzimidazole-5-carboxylate?
The InChIKey is KYKDEZFLJHSCBY-SJORKVTESA-N. The full InChI is InChI=1S/C24H23BrN4O3S/c1-31-24(30)15-6-8-20-21(9-15)29(12-18-11-26-14-33-18)23(28-20)10-17-7-5-16(13-32-17)19-3-2-4-22(25)27-19/h2-4,6,8-9,11,14,16-17H,5,7,10,12-13H2,1H3/t16-,17+/m1/s1.
What are the key properties of methyl 2-[[(2S,5S)-5-(6-bromo-2-pyridinyl)oxan-2-yl]methyl]-3-(1,3-thiazol-5-ylmethyl)benzimidazole-5-carboxylate?
methyl 2-[[(2S,5S)-5-(6-bromo-2-pyridinyl)oxan-2-yl]methyl]-3-(1,3-thiazol-5-ylmethyl)benzimidazole-5-carboxylate has a molecular weight of 527.44 g/mol, XLogP of 4.99, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2S,5S)-5-(6-bromo-2-pyridinyl)oxan-2-yl]methyl]-3-(1,3-thiazol-5-ylmethyl)benzimidazole-5-carboxylate is sourced from PubChem (CID 166020703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).