N-ethyl-2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]-N-methylbenzimidazole-1-carboxamide

C22H28N4O4S — CID 123817833

IUPACN-ethyl-2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]-N-methylbenzimidazole-1-carboxamide
SMILESCCN(C)C(=O)n1c(S(=O)Cc2nccc(OCCCOC)c2C)nc2ccccc21
InChIInChI=1S/C22H28N4O4S/c1-5-25(3)22(27)26-19-10-7-6-9-17(19)24-21(26)31(28)15-18-16(2)20(11-12-23-18)30-14-8-13-29-4/h6-7,9-12H,5,8,13-15H2,1-4H3
InChIKeyFVUMTBBYGSMRLT-UHFFFAOYSA-N
MW444.56 g/mol
LogP3.38
Rot. Bonds9

About N-ethyl-2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]-N-methylbenzimidazole-1-carboxamide

N-ethyl-2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]-N-methylbenzimidazole-1-carboxamide (PubChem CID 123817833) has the molecular formula C22H28N4O4S and a molecular weight of 444.56 g/mol. Its IUPAC name is N-ethyl-2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]-N-methylbenzimidazole-1-carboxamide.

Molecular Properties

Compound NameN-ethyl-2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]-N-methylbenzimidazole-1-carboxamide
PubChem CID123817833
Molecular FormulaC22H28N4O4S
Molecular Weight444.56 g/mol
Exact Mass444.18
IUPAC NameN-ethyl-2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]-N-methylbenzimidazole-1-carboxamide
SMILESCCN(C)C(=O)n1c(S(=O)Cc2nccc(OCCCOC)c2C)nc2ccccc21
InChIInChI=1S/C22H28N4O4S/c1-5-25(3)22(27)26-19-10-7-6-9-17(19)24-21(26)31(28)15-18-16(2)20(11-12-23-18)30-14-8-13-29-4/h6-7,9-12H,5,8,13-15H2,1-4H3
InChIKeyFVUMTBBYGSMRLT-UHFFFAOYSA-N
XLogP3.38
TPSA86.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.56
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-ethyl-2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]-N-methylbenzimidazole-1-carboxamide 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

ethyl 3-[methyl-[2-[(R)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]propyl carbonate
CID 59769487
3-[methyl-[2-[(S)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]propyl acetate
CID 163784308
N-(3-ethylpentyl)-N-methyl-2-[(R)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carboxamide
CID 173027647
2-[methyl-[2-[(R)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]ethyl carbonate
CID 154165383
2-[[2-[(R)-[4-(2,2-difluoropropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]-methylamino]ethyl benzoate
CID 59547400
2-[methyl-[2-[(S)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]ethyl 4-methoxybenzoate
CID 163788927
2-[ethyl-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]ethyl acetate
CID 66880111
2-[methyl-[2-[(R)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]ethyl 4-fluorobenzoate
CID 59769519
2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]-1-pyridin-3-ylsulfonylbenzimidazole
CID 10195930
[methyl-[2-[(R)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino] butanoate
CID 91226363
1-(2,5-dichlorophenyl)sulfonyl-2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]benzimidazole
CID 101398602
[1-ethoxycarbonyloxy-3-[methyl-[2-[(R)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]propan-2-yl] ethyl carbonate
CID 59769530

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]-N-methylbenzimidazole-1-carboxamide?
The IUPAC name of N-ethyl-2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]-N-methylbenzimidazole-1-carboxamide (CID 123817833) is N-ethyl-2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]-N-methylbenzimidazole-1-carboxamide.
What is the SMILES notation for N-ethyl-2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]-N-methylbenzimidazole-1-carboxamide?
The canonical SMILES for N-ethyl-2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]-N-methylbenzimidazole-1-carboxamide is CCN(C)C(=O)n1c(S(=O)Cc2nccc(OCCCOC)c2C)nc2ccccc21.
What is the InChIKey of N-ethyl-2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]-N-methylbenzimidazole-1-carboxamide?
The InChIKey is FVUMTBBYGSMRLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O4S/c1-5-25(3)22(27)26-19-10-7-6-9-17(19)24-21(26)31(28)15-18-16(2)20(11-12-23-18)30-14-8-13-29-4/h6-7,9-12H,5,8,13-15H2,1-4H3.
What are the key properties of N-ethyl-2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]-N-methylbenzimidazole-1-carboxamide?
N-ethyl-2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]-N-methylbenzimidazole-1-carboxamide has a molecular weight of 444.56 g/mol, XLogP of 3.38, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]-N-methylbenzimidazole-1-carboxamide is sourced from PubChem (CID 123817833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).