methyl 2-[2-tert-butyl-1-[(1-hydroxycyclopentyl)methyl]benzimidazol-5-yl]sulfanylacetate

C20H28N2O3S — CID 91338809

IUPACmethyl 2-[2-tert-butyl-1-[(1-hydroxycyclopentyl)methyl]benzimidazol-5-yl]sulfanylacetate
SMILESCOC(=O)CSc1ccc2c(c1)nc(C(C)(C)C)n2CC1(O)CCCC1
InChIInChI=1S/C20H28N2O3S/c1-19(2,3)18-21-15-11-14(26-12-17(23)25-4)7-8-16(15)22(18)13-20(24)9-5-6-10-20/h7-8,11,24H,5-6,9-10,12-13H2,1-4H3
InChIKeyZJJMPKXDLSBISY-UHFFFAOYSA-N
MW376.52 g/mol
LogP3.90
Rot. Bonds5

About methyl 2-[2-tert-butyl-1-[(1-hydroxycyclopentyl)methyl]benzimidazol-5-yl]sulfanylacetate

methyl 2-[2-tert-butyl-1-[(1-hydroxycyclopentyl)methyl]benzimidazol-5-yl]sulfanylacetate (PubChem CID 91338809) has the molecular formula C20H28N2O3S and a molecular weight of 376.52 g/mol. Its IUPAC name is methyl 2-[2-tert-butyl-1-[(1-hydroxycyclopentyl)methyl]benzimidazol-5-yl]sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-[2-tert-butyl-1-[(1-hydroxycyclopentyl)methyl]benzimidazol-5-yl]sulfanylacetate
PubChem CID91338809
Molecular FormulaC20H28N2O3S
Molecular Weight376.52 g/mol
Exact Mass376.18
IUPAC Namemethyl 2-[2-tert-butyl-1-[(1-hydroxycyclopentyl)methyl]benzimidazol-5-yl]sulfanylacetate
SMILESCOC(=O)CSc1ccc2c(c1)nc(C(C)(C)C)n2CC1(O)CCCC1
InChIInChI=1S/C20H28N2O3S/c1-19(2,3)18-21-15-11-14(26-12-17(23)25-4)7-8-16(15)22(18)13-20(24)9-5-6-10-20/h7-8,11,24H,5-6,9-10,12-13H2,1-4H3
InChIKeyZJJMPKXDLSBISY-UHFFFAOYSA-N
XLogP3.90
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.52
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[2-tert-butyl-1-[(1-hydroxycyclopentyl)methyl]benzimidazol-5-yl]sulfanylacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(2-tert-butyl-5-methylsulfanylbenzimidazol-1-yl)methyl]cyclopentan-1-ol
CID 143224299
2-[2-tert-butyl-1-[(1-hydroxycyclohexyl)methyl]benzimidazol-5-yl]sulfonyl-2-methylpropanoic acid
CID 68926285
ethane;methyl 2-[1-(cyclopropylmethyl)-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfanylacetate
CID 143965000
2-tert-butyl-1-[(1-methylcyclopentyl)methyl]benzimidazol-5-amine
CID 63830504
2,4-bis[(2-methoxy-2-oxoethyl)sulfanyl]phenolate
CID 19356368
1-[4-[[2-tert-butyl-5-(cyclopropylmethylsulfanyl)benzimidazol-1-yl]methyl]piperidin-1-yl]ethanone
CID 59192452
methyl 2-[[(2-tert-butyl-1-propylbenzimidazol-5-yl)-methylamino]sulfanyl-methylamino]acetate
CID 143203982
2-tert-butyl-1-ethyl-5-pyrrolidin-1-ylsulfanylbenzimidazole
CID 143561916
2-(2-methoxy-2-oxoethyl)sulfanyl-1-(2-methylpropyl)benzimidazole-5-carboxylic acid
CID 100947285
2-tert-butyl-5-(cyclopropylmethylsulfanyl)-1-(5,5,5-trifluoropentyl)benzimidazole
CID 42642517
2-tert-butyl-1-ethyl-N-methoxy-N-methylbenzimidazole-5-carboxamide;cyclohexane
CID 142973027
2-tert-butyl-5-[(4-methoxyphenyl)methylsulfanyl]-1-(4,4,4-trifluorobutyl)benzimidazole
CID 42642403

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-tert-butyl-1-[(1-hydroxycyclopentyl)methyl]benzimidazol-5-yl]sulfanylacetate?
The IUPAC name of methyl 2-[2-tert-butyl-1-[(1-hydroxycyclopentyl)methyl]benzimidazol-5-yl]sulfanylacetate (CID 91338809) is methyl 2-[2-tert-butyl-1-[(1-hydroxycyclopentyl)methyl]benzimidazol-5-yl]sulfanylacetate.
What is the SMILES notation for methyl 2-[2-tert-butyl-1-[(1-hydroxycyclopentyl)methyl]benzimidazol-5-yl]sulfanylacetate?
The canonical SMILES for methyl 2-[2-tert-butyl-1-[(1-hydroxycyclopentyl)methyl]benzimidazol-5-yl]sulfanylacetate is COC(=O)CSc1ccc2c(c1)nc(C(C)(C)C)n2CC1(O)CCCC1.
What is the InChIKey of methyl 2-[2-tert-butyl-1-[(1-hydroxycyclopentyl)methyl]benzimidazol-5-yl]sulfanylacetate?
The InChIKey is ZJJMPKXDLSBISY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O3S/c1-19(2,3)18-21-15-11-14(26-12-17(23)25-4)7-8-16(15)22(18)13-20(24)9-5-6-10-20/h7-8,11,24H,5-6,9-10,12-13H2,1-4H3.
What are the key properties of methyl 2-[2-tert-butyl-1-[(1-hydroxycyclopentyl)methyl]benzimidazol-5-yl]sulfanylacetate?
methyl 2-[2-tert-butyl-1-[(1-hydroxycyclopentyl)methyl]benzimidazol-5-yl]sulfanylacetate has a molecular weight of 376.52 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-tert-butyl-1-[(1-hydroxycyclopentyl)methyl]benzimidazol-5-yl]sulfanylacetate is sourced from PubChem (CID 91338809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).