2-[5-chloro-1-(2-methoxyethyl)benzimidazol-2-yl]sulfanyl-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]acetamide

C24H28ClN3O4S — CID 35103129

IUPAC2-[5-chloro-1-(2-methoxyethyl)benzimidazol-2-yl]sulfanyl-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]acetamide
SMILESCOCCn1c(SCC(=O)N[C@@H](c2ccc3c(c2)OCCO3)C(C)C)nc2cc(Cl)ccc21
InChIInChI=1S/C24H28ClN3O4S/c1-15(2)23(16-4-7-20-21(12-16)32-11-10-31-20)27-22(29)14-33-24-26-18-13-17(25)5-6-19(18)28(24)8-9-30-3/h4-7,12-13,15,23H,8-11,14H2,1-3H3,(H,27,29)/t23-/m1/s1
InChIKeyFMQJYGQQSJSYDS-HSZRJFAPSA-N
MW490.03 g/mol
LogP4.71
Rot. Bonds9

About 2-[5-chloro-1-(2-methoxyethyl)benzimidazol-2-yl]sulfanyl-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]acetamide

2-[5-chloro-1-(2-methoxyethyl)benzimidazol-2-yl]sulfanyl-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]acetamide (PubChem CID 35103129) has the molecular formula C24H28ClN3O4S and a molecular weight of 490.03 g/mol. Its IUPAC name is 2-[5-chloro-1-(2-methoxyethyl)benzimidazol-2-yl]sulfanyl-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]acetamide.

Molecular Properties

Compound Name2-[5-chloro-1-(2-methoxyethyl)benzimidazol-2-yl]sulfanyl-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]acetamide
PubChem CID35103129
Molecular FormulaC24H28ClN3O4S
Molecular Weight490.03 g/mol
Exact Mass489.15
IUPAC Name2-[5-chloro-1-(2-methoxyethyl)benzimidazol-2-yl]sulfanyl-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]acetamide
SMILESCOCCn1c(SCC(=O)N[C@@H](c2ccc3c(c2)OCCO3)C(C)C)nc2cc(Cl)ccc21
InChIInChI=1S/C24H28ClN3O4S/c1-15(2)23(16-4-7-20-21(12-16)32-11-10-31-20)27-22(29)14-33-24-26-18-13-17(25)5-6-19(18)28(24)8-9-30-3/h4-7,12-13,15,23H,8-11,14H2,1-3H3,(H,27,29)/t23-/m1/s1
InChIKeyFMQJYGQQSJSYDS-HSZRJFAPSA-N
XLogP4.71
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.03
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[5-chloro-1-(2-methoxyethyl)benzimidazol-2-yl]sulfanyl-N-pentan-2-ylacetamide
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2-[5-chloro-1-(2-methoxyethyl)benzimidazol-2-yl]sulfanyl-N-prop-2-enylacetamide
CID 51174297
2-[5-chloro-1-(2-methoxyethyl)benzimidazol-2-yl]sulfanyl-N-[(1R)-1-(4-fluorophenyl)ethyl]-N-methylacetamide
CID 36610115
2-[5-chloro-1-(2-methoxyethyl)benzimidazol-2-yl]sulfanyl-1-(2-methylmorpholin-4-yl)ethanone
CID 51293358
2-(2,5-difluorophenyl)sulfanyl-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]acetamide
CID 8871200
2-[5-chloro-1-(2-methoxyethyl)benzimidazol-2-yl]sulfanyl-N-(cyclopentylcarbamoyl)acetamide
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N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-4-methoxybutanamide
CID 94232170
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide
CID 8809820
2-(5-chloro-1-propylbenzimidazol-2-yl)sulfanyl-N-(2-methoxyethyl)acetamide
CID 7829532
N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide
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N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetamide
CID 46658074

Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-1-(2-methoxyethyl)benzimidazol-2-yl]sulfanyl-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]acetamide?
The IUPAC name of 2-[5-chloro-1-(2-methoxyethyl)benzimidazol-2-yl]sulfanyl-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]acetamide (CID 35103129) is 2-[5-chloro-1-(2-methoxyethyl)benzimidazol-2-yl]sulfanyl-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]acetamide.
What is the SMILES notation for 2-[5-chloro-1-(2-methoxyethyl)benzimidazol-2-yl]sulfanyl-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]acetamide?
The canonical SMILES for 2-[5-chloro-1-(2-methoxyethyl)benzimidazol-2-yl]sulfanyl-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]acetamide is COCCn1c(SCC(=O)N[C@@H](c2ccc3c(c2)OCCO3)C(C)C)nc2cc(Cl)ccc21.
What is the InChIKey of 2-[5-chloro-1-(2-methoxyethyl)benzimidazol-2-yl]sulfanyl-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]acetamide?
The InChIKey is FMQJYGQQSJSYDS-HSZRJFAPSA-N. The full InChI is InChI=1S/C24H28ClN3O4S/c1-15(2)23(16-4-7-20-21(12-16)32-11-10-31-20)27-22(29)14-33-24-26-18-13-17(25)5-6-19(18)28(24)8-9-30-3/h4-7,12-13,15,23H,8-11,14H2,1-3H3,(H,27,29)/t23-/m1/s1.
What are the key properties of 2-[5-chloro-1-(2-methoxyethyl)benzimidazol-2-yl]sulfanyl-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]acetamide?
2-[5-chloro-1-(2-methoxyethyl)benzimidazol-2-yl]sulfanyl-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]acetamide has a molecular weight of 490.03 g/mol, XLogP of 4.71, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-1-(2-methoxyethyl)benzimidazol-2-yl]sulfanyl-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]acetamide is sourced from PubChem (CID 35103129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).