2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(methylcarbamoyl)propanamide

C14H18N4O3S — CID 4816538

IUPAC2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(methylcarbamoyl)propanamide
SMILESCCOc1ccc2nc(SC(C)C(=O)NC(=O)NC)[nH]c2c1
InChIInChI=1S/C14H18N4O3S/c1-4-21-9-5-6-10-11(7-9)17-14(16-10)22-8(2)12(19)18-13(20)15-3/h5-8H,4H2,1-3H3,(H,16,17)(H2,15,18,19,20)
InChIKeyVGAXFSUCIKMABS-UHFFFAOYSA-N
MW322.39 g/mol
LogP1.90
Rot. Bonds5

About 2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(methylcarbamoyl)propanamide

2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(methylcarbamoyl)propanamide (PubChem CID 4816538) has the molecular formula C14H18N4O3S and a molecular weight of 322.39 g/mol. Its IUPAC name is 2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(methylcarbamoyl)propanamide.

Molecular Properties

Compound Name2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(methylcarbamoyl)propanamide
PubChem CID4816538
Molecular FormulaC14H18N4O3S
Molecular Weight322.39 g/mol
Exact Mass322.11
IUPAC Name2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(methylcarbamoyl)propanamide
SMILESCCOc1ccc2nc(SC(C)C(=O)NC(=O)NC)[nH]c2c1
InChIInChI=1S/C14H18N4O3S/c1-4-21-9-5-6-10-11(7-9)17-14(16-10)22-8(2)12(19)18-13(20)15-3/h5-8H,4H2,1-3H3,(H,16,17)(H2,15,18,19,20)
InChIKeyVGAXFSUCIKMABS-UHFFFAOYSA-N
XLogP1.90
TPSA96.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]butan-2-one
CID 43218622
(2R)-N-cyclopropyl-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]propanamide
CID 41037543
2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-[(4-methylphenyl)methyl]propanamide
CID 46629807
(2R)-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(2-propan-2-ylpyrazol-3-yl)propanamide
CID 40553706
2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(3-methyl-1,2-oxazol-5-yl)propanamide
CID 51321763
2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(2,3,4-trifluorophenyl)propanamide
CID 4817469
(2R)-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(4-sulfamoylphenyl)propanamide
CID 2641326
N-(1,3-benzodioxol-5-ylmethyl)-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]propanamide
CID 3984485
N-(cyclopentylcarbamoyl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]propanamide
CID 17449953
(2S)-N-(2-chloro-5-nitrophenyl)-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]propanamide
CID 2078688
methyl 3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-2-methylpropanoate
CID 43400753
(2R)-2-(1H-benzimidazol-2-ylsulfanyl)-N-(4-ethoxyphenyl)propanamide
CID 762694

Frequently Asked Questions

What is the IUPAC name of 2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(methylcarbamoyl)propanamide?
The IUPAC name of 2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(methylcarbamoyl)propanamide (CID 4816538) is 2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(methylcarbamoyl)propanamide.
What is the SMILES notation for 2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(methylcarbamoyl)propanamide?
The canonical SMILES for 2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(methylcarbamoyl)propanamide is CCOc1ccc2nc(SC(C)C(=O)NC(=O)NC)[nH]c2c1.
What is the InChIKey of 2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(methylcarbamoyl)propanamide?
The InChIKey is VGAXFSUCIKMABS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O3S/c1-4-21-9-5-6-10-11(7-9)17-14(16-10)22-8(2)12(19)18-13(20)15-3/h5-8H,4H2,1-3H3,(H,16,17)(H2,15,18,19,20).
What are the key properties of 2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(methylcarbamoyl)propanamide?
2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(methylcarbamoyl)propanamide has a molecular weight of 322.39 g/mol, XLogP of 1.90, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(methylcarbamoyl)propanamide is sourced from PubChem (CID 4816538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).