N-(4-acetamidophenyl)-2-(6-chloro-2-isocyanobenzimidazol-1-yl)-N-(thiophen-3-ylmethyl)acetamide

C23H18ClN5O2S — CID 166040260

IUPACN-(4-acetamidophenyl)-2-(6-chloro-2-isocyanobenzimidazol-1-yl)-N-(thiophen-3-ylmethyl)acetamide
SMILES[C-]#[N+]c1nc2ccc(Cl)cc2n1CC(=O)N(Cc1ccsc1)c1ccc(NC(C)=O)cc1
InChIInChI=1S/C23H18ClN5O2S/c1-15(30)26-18-4-6-19(7-5-18)28(12-16-9-10-32-14-16)22(31)13-29-21-11-17(24)3-8-20(21)27-23(29)25-2/h3-11,14H,12-13H2,1H3,(H,26,30)
InChIKeyMIEQUFCUHWPRIZ-UHFFFAOYSA-N
MW463.95 g/mol
LogP5.49
Rot. Bonds6

About N-(4-acetamidophenyl)-2-(6-chloro-2-isocyanobenzimidazol-1-yl)-N-(thiophen-3-ylmethyl)acetamide

N-(4-acetamidophenyl)-2-(6-chloro-2-isocyanobenzimidazol-1-yl)-N-(thiophen-3-ylmethyl)acetamide (PubChem CID 166040260) has the molecular formula C23H18ClN5O2S and a molecular weight of 463.95 g/mol. Its IUPAC name is N-(4-acetamidophenyl)-2-(6-chloro-2-isocyanobenzimidazol-1-yl)-N-(thiophen-3-ylmethyl)acetamide.

Molecular Properties

Compound NameN-(4-acetamidophenyl)-2-(6-chloro-2-isocyanobenzimidazol-1-yl)-N-(thiophen-3-ylmethyl)acetamide
PubChem CID166040260
Molecular FormulaC23H18ClN5O2S
Molecular Weight463.95 g/mol
Exact Mass463.09
IUPAC NameN-(4-acetamidophenyl)-2-(6-chloro-2-isocyanobenzimidazol-1-yl)-N-(thiophen-3-ylmethyl)acetamide
SMILES[C-]#[N+]c1nc2ccc(Cl)cc2n1CC(=O)N(Cc1ccsc1)c1ccc(NC(C)=O)cc1
InChIInChI=1S/C23H18ClN5O2S/c1-15(30)26-18-4-6-19(7-5-18)28(12-16-9-10-32-14-16)22(31)13-29-21-11-17(24)3-8-20(21)27-23(29)25-2/h3-11,14H,12-13H2,1H3,(H,26,30)
InChIKeyMIEQUFCUHWPRIZ-UHFFFAOYSA-N
XLogP5.49
TPSA71.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.95
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-(4-acetamidophenyl)-2-(6-chloro-2-isocyanobenzimidazol-1-yl)-N-(thiophen-3-ylmethyl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(4-acetamidophenyl)-2-(6-chloro-2-isocyanobenzimidazol-1-yl)-N-(thiophen-3-ylmethyl)acetamide?
The IUPAC name of N-(4-acetamidophenyl)-2-(6-chloro-2-isocyanobenzimidazol-1-yl)-N-(thiophen-3-ylmethyl)acetamide (CID 166040260) is N-(4-acetamidophenyl)-2-(6-chloro-2-isocyanobenzimidazol-1-yl)-N-(thiophen-3-ylmethyl)acetamide.
What is the SMILES notation for N-(4-acetamidophenyl)-2-(6-chloro-2-isocyanobenzimidazol-1-yl)-N-(thiophen-3-ylmethyl)acetamide?
The canonical SMILES for N-(4-acetamidophenyl)-2-(6-chloro-2-isocyanobenzimidazol-1-yl)-N-(thiophen-3-ylmethyl)acetamide is [C-]#[N+]c1nc2ccc(Cl)cc2n1CC(=O)N(Cc1ccsc1)c1ccc(NC(C)=O)cc1.
What is the InChIKey of N-(4-acetamidophenyl)-2-(6-chloro-2-isocyanobenzimidazol-1-yl)-N-(thiophen-3-ylmethyl)acetamide?
The InChIKey is MIEQUFCUHWPRIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN5O2S/c1-15(30)26-18-4-6-19(7-5-18)28(12-16-9-10-32-14-16)22(31)13-29-21-11-17(24)3-8-20(21)27-23(29)25-2/h3-11,14H,12-13H2,1H3,(H,26,30).
What are the key properties of N-(4-acetamidophenyl)-2-(6-chloro-2-isocyanobenzimidazol-1-yl)-N-(thiophen-3-ylmethyl)acetamide?
N-(4-acetamidophenyl)-2-(6-chloro-2-isocyanobenzimidazol-1-yl)-N-(thiophen-3-ylmethyl)acetamide has a molecular weight of 463.95 g/mol, XLogP of 5.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetamidophenyl)-2-(6-chloro-2-isocyanobenzimidazol-1-yl)-N-(thiophen-3-ylmethyl)acetamide is sourced from PubChem (CID 166040260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).