N-(2-ethylphenyl)-2-[4-[(3-methyl-2-sulfanylidenebenzimidazol-1-yl)methyl]piperazin-1-yl]acetamide

C23H29N5OS — CID 9330856

IUPACN-(2-ethylphenyl)-2-[4-[(3-methyl-2-sulfanylidenebenzimidazol-1-yl)methyl]piperazin-1-yl]acetamide
SMILESCCc1ccccc1NC(=O)CN1CCN(Cn2c(=S)n(C)c3ccccc32)CC1
InChIInChI=1S/C23H29N5OS/c1-3-18-8-4-5-9-19(18)24-22(29)16-26-12-14-27(15-13-26)17-28-21-11-7-6-10-20(21)25(2)23(28)30/h4-11H,3,12-17H2,1-2H3,(H,24,29)
InChIKeyAHKVNDBHDJFEAB-UHFFFAOYSA-N
MW423.59 g/mol
LogP3.49
Rot. Bonds6

About N-(2-ethylphenyl)-2-[4-[(3-methyl-2-sulfanylidenebenzimidazol-1-yl)methyl]piperazin-1-yl]acetamide

N-(2-ethylphenyl)-2-[4-[(3-methyl-2-sulfanylidenebenzimidazol-1-yl)methyl]piperazin-1-yl]acetamide (PubChem CID 9330856) has the molecular formula C23H29N5OS and a molecular weight of 423.59 g/mol. Its IUPAC name is N-(2-ethylphenyl)-2-[4-[(3-methyl-2-sulfanylidenebenzimidazol-1-yl)methyl]piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-(2-ethylphenyl)-2-[4-[(3-methyl-2-sulfanylidenebenzimidazol-1-yl)methyl]piperazin-1-yl]acetamide
PubChem CID9330856
Molecular FormulaC23H29N5OS
Molecular Weight423.59 g/mol
Exact Mass423.21
IUPAC NameN-(2-ethylphenyl)-2-[4-[(3-methyl-2-sulfanylidenebenzimidazol-1-yl)methyl]piperazin-1-yl]acetamide
SMILESCCc1ccccc1NC(=O)CN1CCN(Cn2c(=S)n(C)c3ccccc32)CC1
InChIInChI=1S/C23H29N5OS/c1-3-18-8-4-5-9-19(18)24-22(29)16-26-12-14-27(15-13-26)17-28-21-11-7-6-10-20(21)25(2)23(28)30/h4-11H,3,12-17H2,1-2H3,(H,24,29)
InChIKeyAHKVNDBHDJFEAB-UHFFFAOYSA-N
XLogP3.49
TPSA45.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.59
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(2,3-dimethylphenyl)-2-[4-[(3-methyl-2-sulfanylidenebenzimidazol-1-yl)methyl]piperazin-1-yl]acetamide
CID 9245431
N-(2-ethylphenyl)-2-[4-[(2-oxo-1,3-benzoxazol-3-yl)methyl]piperazin-1-yl]acetamide
CID 8932847
N-(2-ethylphenyl)-2-[4-[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]piperazin-1-yl]acetamide
CID 55507108
2-[4-[2-(2-ethylanilino)-2-oxoethyl]piperazin-1-yl]-N-(2-methylphenyl)acetamide
CID 9436502
2-[4-[2-(diethylamino)-2-oxoethyl]piperazin-1-yl]-N-(2-ethylphenyl)acetamide
CID 30969143
N-(2-ethylphenyl)-2-[4-[2-(2-methoxyanilino)-2-oxoethyl]piperazin-1-yl]acetamide
CID 9436558
N-(2-ethylphenyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide
CID 6469187
N-(2-ethylphenyl)-2-[4-[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]piperazin-1-yl]acetamide
CID 8795402
N-(2-ethylphenyl)-2-[4-[2-(methylamino)acetyl]piperazin-1-yl]acetamide;hydrochloride
CID 120703347
2-[4-[2-(2-ethylanilino)-2-oxoethyl]piperazin-1-yl]-N-(2-phenylethyl)acetamide
CID 9436562
N-[2-(aminomethyl)phenyl]-2-(4-ethylpiperazin-1-yl)acetamide
CID 16783173
N-(2-ethylphenyl)-2-(4-hexanoylpiperazin-1-yl)acetamide
CID 60522003

Frequently Asked Questions

What is the IUPAC name of N-(2-ethylphenyl)-2-[4-[(3-methyl-2-sulfanylidenebenzimidazol-1-yl)methyl]piperazin-1-yl]acetamide?
The IUPAC name of N-(2-ethylphenyl)-2-[4-[(3-methyl-2-sulfanylidenebenzimidazol-1-yl)methyl]piperazin-1-yl]acetamide (CID 9330856) is N-(2-ethylphenyl)-2-[4-[(3-methyl-2-sulfanylidenebenzimidazol-1-yl)methyl]piperazin-1-yl]acetamide.
What is the SMILES notation for N-(2-ethylphenyl)-2-[4-[(3-methyl-2-sulfanylidenebenzimidazol-1-yl)methyl]piperazin-1-yl]acetamide?
The canonical SMILES for N-(2-ethylphenyl)-2-[4-[(3-methyl-2-sulfanylidenebenzimidazol-1-yl)methyl]piperazin-1-yl]acetamide is CCc1ccccc1NC(=O)CN1CCN(Cn2c(=S)n(C)c3ccccc32)CC1.
What is the InChIKey of N-(2-ethylphenyl)-2-[4-[(3-methyl-2-sulfanylidenebenzimidazol-1-yl)methyl]piperazin-1-yl]acetamide?
The InChIKey is AHKVNDBHDJFEAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5OS/c1-3-18-8-4-5-9-19(18)24-22(29)16-26-12-14-27(15-13-26)17-28-21-11-7-6-10-20(21)25(2)23(28)30/h4-11H,3,12-17H2,1-2H3,(H,24,29).
What are the key properties of N-(2-ethylphenyl)-2-[4-[(3-methyl-2-sulfanylidenebenzimidazol-1-yl)methyl]piperazin-1-yl]acetamide?
N-(2-ethylphenyl)-2-[4-[(3-methyl-2-sulfanylidenebenzimidazol-1-yl)methyl]piperazin-1-yl]acetamide has a molecular weight of 423.59 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethylphenyl)-2-[4-[(3-methyl-2-sulfanylidenebenzimidazol-1-yl)methyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 9330856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).