methyl 2-(2-azabicyclo[4.1.0]heptan-5-ylmethyl)-3-(1,3-thiazol-5-ylmethyl)benzimidazole-5-carboxylate

C20H22N4O2S — CID 169160292

IUPACmethyl 2-(2-azabicyclo[4.1.0]heptan-5-ylmethyl)-3-(1,3-thiazol-5-ylmethyl)benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2nc(CC3CCNC4CC34)n(Cc3cncs3)c2c1
InChIInChI=1S/C20H22N4O2S/c1-26-20(25)13-2-3-16-18(6-13)24(10-14-9-21-11-27-14)19(23-16)7-12-4-5-22-17-8-15(12)17/h2-3,6,9,11-12,15,17,22H,4-5,7-8,10H2,1H3
InChIKeyKRLWLKMFVSLPCN-UHFFFAOYSA-N
MW382.49 g/mol
LogP2.87
Rot. Bonds5

About methyl 2-(2-azabicyclo[4.1.0]heptan-5-ylmethyl)-3-(1,3-thiazol-5-ylmethyl)benzimidazole-5-carboxylate

methyl 2-(2-azabicyclo[4.1.0]heptan-5-ylmethyl)-3-(1,3-thiazol-5-ylmethyl)benzimidazole-5-carboxylate (PubChem CID 169160292) has the molecular formula C20H22N4O2S and a molecular weight of 382.49 g/mol. Its IUPAC name is methyl 2-(2-azabicyclo[4.1.0]heptan-5-ylmethyl)-3-(1,3-thiazol-5-ylmethyl)benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-(2-azabicyclo[4.1.0]heptan-5-ylmethyl)-3-(1,3-thiazol-5-ylmethyl)benzimidazole-5-carboxylate
PubChem CID169160292
Molecular FormulaC20H22N4O2S
Molecular Weight382.49 g/mol
Exact Mass382.15
IUPAC Namemethyl 2-(2-azabicyclo[4.1.0]heptan-5-ylmethyl)-3-(1,3-thiazol-5-ylmethyl)benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2nc(CC3CCNC4CC34)n(Cc3cncs3)c2c1
InChIInChI=1S/C20H22N4O2S/c1-26-20(25)13-2-3-16-18(6-13)24(10-14-9-21-11-27-14)19(23-16)7-12-4-5-22-17-8-15(12)17/h2-3,6,9,11-12,15,17,22H,4-5,7-8,10H2,1H3
InChIKeyKRLWLKMFVSLPCN-UHFFFAOYSA-N
XLogP2.87
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-(2-azabicyclo[4.1.0]heptan-5-ylmethyl)-3-(1,3-thiazol-5-ylmethyl)benzimidazole-5-carboxylate with MolForge

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Related Compounds

methyl 3-(oxetan-2-ylmethyl)-2-(piperidin-4-ylmethyl)benzimidazole-5-carboxylate
CID 175442566
methyl 1-(1,3-thiazol-5-ylmethyl)benzimidazole-5-carboxylate
CID 141395976
methyl 2-[[(2S)-4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-methylpiperazin-1-yl]methyl]-3-(1,3-thiazol-5-ylmethyl)benzimidazole-5-carboxylate
CID 174140441
methyl 3-[[(2S)-oxetan-2-yl]methyl]-2-[[(3S)-pyrrolidin-3-yl]methyl]benzimidazole-5-carboxylate
CID 166114178
methyl 3-[[(2S)-oxetan-2-yl]methyl]-2-(piperazin-1-ylmethyl)benzimidazole-5-carboxylate
CID 164601697
methyl 3-(oxetan-2-ylmethyl)-2-(piperazin-1-ylmethyl)benzimidazole-5-carboxylate
CID 175485964
methyl 2-(chloromethyl)-3-[(3-methylimidazol-4-yl)methyl]benzimidazole-5-carboxylate
CID 134611227
methyl 2-[[5-[2-(4-cyano-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]methyl]-3-(1,3-thiazol-5-ylmethyl)benzimidazole-5-carboxylate
CID 169160423
methyl 2-(chloromethyl)-3-(1,3-oxazol-2-ylmethyl)benzimidazole-5-carboxylate
CID 164914698
methyl 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
CID 162737939
[1-[[6-methoxycarbonyl-1-(oxetan-2-ylmethyl)benzimidazol-2-yl]methyl]-6-oxopyridazin-4-yl]boronic acid
CID 175246837
methyl 2-[[4-(3-hydroxyphenyl)cyclohex-3-en-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
CID 172634341

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-azabicyclo[4.1.0]heptan-5-ylmethyl)-3-(1,3-thiazol-5-ylmethyl)benzimidazole-5-carboxylate?
The IUPAC name of methyl 2-(2-azabicyclo[4.1.0]heptan-5-ylmethyl)-3-(1,3-thiazol-5-ylmethyl)benzimidazole-5-carboxylate (CID 169160292) is methyl 2-(2-azabicyclo[4.1.0]heptan-5-ylmethyl)-3-(1,3-thiazol-5-ylmethyl)benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 2-(2-azabicyclo[4.1.0]heptan-5-ylmethyl)-3-(1,3-thiazol-5-ylmethyl)benzimidazole-5-carboxylate?
The canonical SMILES for methyl 2-(2-azabicyclo[4.1.0]heptan-5-ylmethyl)-3-(1,3-thiazol-5-ylmethyl)benzimidazole-5-carboxylate is COC(=O)c1ccc2nc(CC3CCNC4CC34)n(Cc3cncs3)c2c1.
What is the InChIKey of methyl 2-(2-azabicyclo[4.1.0]heptan-5-ylmethyl)-3-(1,3-thiazol-5-ylmethyl)benzimidazole-5-carboxylate?
The InChIKey is KRLWLKMFVSLPCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2S/c1-26-20(25)13-2-3-16-18(6-13)24(10-14-9-21-11-27-14)19(23-16)7-12-4-5-22-17-8-15(12)17/h2-3,6,9,11-12,15,17,22H,4-5,7-8,10H2,1H3.
What are the key properties of methyl 2-(2-azabicyclo[4.1.0]heptan-5-ylmethyl)-3-(1,3-thiazol-5-ylmethyl)benzimidazole-5-carboxylate?
methyl 2-(2-azabicyclo[4.1.0]heptan-5-ylmethyl)-3-(1,3-thiazol-5-ylmethyl)benzimidazole-5-carboxylate has a molecular weight of 382.49 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-azabicyclo[4.1.0]heptan-5-ylmethyl)-3-(1,3-thiazol-5-ylmethyl)benzimidazole-5-carboxylate is sourced from PubChem (CID 169160292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).