3-[[5-chloro-1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylmethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole

C18H20ClN3O2S — CID 86901085

IUPAC3-[[5-chloro-1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylmethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole
SMILESCOCCn1c(SCc2noc3c2CCCC3)nc2cc(Cl)ccc21
InChIInChI=1S/C18H20ClN3O2S/c1-23-9-8-22-16-7-6-12(19)10-14(16)20-18(22)25-11-15-13-4-2-3-5-17(13)24-21-15/h6-7,10H,2-5,8-9,11H2,1H3
InChIKeyAIMRGTWYYNSKGD-UHFFFAOYSA-N
MW377.90 g/mol
LogP4.50
Rot. Bonds6

About 3-[[5-chloro-1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylmethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole

3-[[5-chloro-1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylmethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole (PubChem CID 86901085) has the molecular formula C18H20ClN3O2S and a molecular weight of 377.90 g/mol. Its IUPAC name is 3-[[5-chloro-1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylmethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole.

Molecular Properties

Compound Name3-[[5-chloro-1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylmethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole
PubChem CID86901085
Molecular FormulaC18H20ClN3O2S
Molecular Weight377.90 g/mol
Exact Mass377.10
IUPAC Name3-[[5-chloro-1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylmethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole
SMILESCOCCn1c(SCc2noc3c2CCCC3)nc2cc(Cl)ccc21
InChIInChI=1S/C18H20ClN3O2S/c1-23-9-8-22-16-7-6-12(19)10-14(16)20-18(22)25-11-15-13-4-2-3-5-17(13)24-21-15/h6-7,10H,2-5,8-9,11H2,1H3
InChIKeyAIMRGTWYYNSKGD-UHFFFAOYSA-N
XLogP4.50
TPSA53.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.90
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3,5-Dimethyl-4-[[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylmethyl]-1,2-oxazole
CID 2999518
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CID 46949465
2-[[1-[[3-(4-Chlorophenyl)-1,2-oxazol-5-yl]methyl]benzimidazol-2-yl]amino]ethanol
CID 60417448
3-(4-Chlorophenyl)-5-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]-1,2-oxazole
CID 146723704
3-(2-Chlorophenyl)-5-(1-(4-methylbenzyl)-1h-benzo[d]imidazol-2-yl)isoxazole
CID 167713615
2-[5-Chloro-1-(2-methoxyethyl)benzimidazol-2-yl]sulfanyl-1-(5-fluoro-2-methoxyphenyl)ethanone
CID 30896855
3-[[5-Chloro-1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylmethyl]-5-(4-fluorophenyl)-1,2,4-oxadiazole
CID 37608185
1-([3-(3-Chlorophenyl)-1,2-oxazol-5-yl]methyl)-2-methyl-1,3-benzodiazole
CID 46949436
3-(5-Chloro-1-methylbenzimidazol-2-yl)sulfanyl-6-cyclopentyl-6-[2-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]ethyl]oxane-2,4-dione
CID 11399040
5-[7-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]heptyl]-3-methyl-1,2-oxazole
CID 54515023
5-(5-chloro-1-methylbenzimidazol-2-yl)sulfanyl-2-cyclopentyl-2-[2-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]ethyl]-4-hydroxy-3H-pyran-6-one
CID 58762436
(2S)-1-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]-1-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-ium-2-carboxamide
CID 87676816

Frequently Asked Questions

What is the IUPAC name of 3-[[5-chloro-1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylmethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole?
The IUPAC name of 3-[[5-chloro-1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylmethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole (CID 86901085) is 3-[[5-chloro-1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylmethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole.
What is the SMILES notation for 3-[[5-chloro-1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylmethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole?
The canonical SMILES for 3-[[5-chloro-1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylmethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole is COCCn1c(SCc2noc3c2CCCC3)nc2cc(Cl)ccc21.
What is the InChIKey of 3-[[5-chloro-1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylmethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole?
The InChIKey is AIMRGTWYYNSKGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O2S/c1-23-9-8-22-16-7-6-12(19)10-14(16)20-18(22)25-11-15-13-4-2-3-5-17(13)24-21-15/h6-7,10H,2-5,8-9,11H2,1H3.
What are the key properties of 3-[[5-chloro-1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylmethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole?
3-[[5-chloro-1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylmethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole has a molecular weight of 377.90 g/mol, XLogP of 4.50, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-chloro-1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylmethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole is sourced from PubChem (CID 86901085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).