1-(2-ethoxyethyl)-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-2-oxo-3H-benzimidazole-5-carboxamide

C18H22N4O3S — CID 70773632

IUPAC1-(2-ethoxyethyl)-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-2-oxo-3H-benzimidazole-5-carboxamide
SMILESCCOCCn1c(=O)[nH]c2cc(C(=O)N(C)Cc3nc(C)cs3)ccc21
InChIInChI=1S/C18H22N4O3S/c1-4-25-8-7-22-15-6-5-13(9-14(15)20-18(22)24)17(23)21(3)10-16-19-12(2)11-26-16/h5-6,9,11H,4,7-8,10H2,1-3H3,(H,20,24)
InChIKeyKJTLCTKNUBASET-UHFFFAOYSA-N
MW374.47 g/mol
LogP2.40
Rot. Bonds7

About 1-(2-ethoxyethyl)-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-2-oxo-3H-benzimidazole-5-carboxamide

1-(2-ethoxyethyl)-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-2-oxo-3H-benzimidazole-5-carboxamide (PubChem CID 70773632) has the molecular formula C18H22N4O3S and a molecular weight of 374.47 g/mol. Its IUPAC name is 1-(2-ethoxyethyl)-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-2-oxo-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound Name1-(2-ethoxyethyl)-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-2-oxo-3H-benzimidazole-5-carboxamide
PubChem CID70773632
Molecular FormulaC18H22N4O3S
Molecular Weight374.47 g/mol
Exact Mass374.14
IUPAC Name1-(2-ethoxyethyl)-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-2-oxo-3H-benzimidazole-5-carboxamide
SMILESCCOCCn1c(=O)[nH]c2cc(C(=O)N(C)Cc3nc(C)cs3)ccc21
InChIInChI=1S/C18H22N4O3S/c1-4-25-8-7-22-15-6-5-13(9-14(15)20-18(22)24)17(23)21(3)10-16-19-12(2)11-26-16/h5-6,9,11H,4,7-8,10H2,1-3H3,(H,20,24)
InChIKeyKJTLCTKNUBASET-UHFFFAOYSA-N
XLogP2.40
TPSA80.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.47
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-ethoxyethyl)-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-2-oxo-3H-benzimidazole-5-carboxamide?
The IUPAC name of 1-(2-ethoxyethyl)-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-2-oxo-3H-benzimidazole-5-carboxamide (CID 70773632) is 1-(2-ethoxyethyl)-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-2-oxo-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for 1-(2-ethoxyethyl)-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-2-oxo-3H-benzimidazole-5-carboxamide?
The canonical SMILES for 1-(2-ethoxyethyl)-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-2-oxo-3H-benzimidazole-5-carboxamide is CCOCCn1c(=O)[nH]c2cc(C(=O)N(C)Cc3nc(C)cs3)ccc21.
What is the InChIKey of 1-(2-ethoxyethyl)-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-2-oxo-3H-benzimidazole-5-carboxamide?
The InChIKey is KJTLCTKNUBASET-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3S/c1-4-25-8-7-22-15-6-5-13(9-14(15)20-18(22)24)17(23)21(3)10-16-19-12(2)11-26-16/h5-6,9,11H,4,7-8,10H2,1-3H3,(H,20,24).
What are the key properties of 1-(2-ethoxyethyl)-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-2-oxo-3H-benzimidazole-5-carboxamide?
1-(2-ethoxyethyl)-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-2-oxo-3H-benzimidazole-5-carboxamide has a molecular weight of 374.47 g/mol, XLogP of 2.40, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxyethyl)-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-2-oxo-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 70773632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).