N-(2-ethylphenyl)-2-[4-(6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carbonyl)piperazin-1-yl]acetamide

C22H24FN5O2S — CID 78904702

IUPACN-(2-ethylphenyl)-2-[4-(6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carbonyl)piperazin-1-yl]acetamide
SMILESCCc1ccccc1NC(=O)CN1CCN(C(=O)c2cc(F)cc3[nH]c(=S)[nH]c23)CC1
InChIInChI=1S/C22H24FN5O2S/c1-2-14-5-3-4-6-17(14)24-19(29)13-27-7-9-28(10-8-27)21(30)16-11-15(23)12-18-20(16)26-22(31)25-18/h3-6,11-12H,2,7-10,13H2,1H3,(H,24,29)(H2,25,26,31)
InChIKeyYMLOHASBLBBXEB-UHFFFAOYSA-N
MW441.53 g/mol
LogP3.32
Rot. Bonds5

About N-(2-ethylphenyl)-2-[4-(6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carbonyl)piperazin-1-yl]acetamide

N-(2-ethylphenyl)-2-[4-(6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carbonyl)piperazin-1-yl]acetamide (PubChem CID 78904702) has the molecular formula C22H24FN5O2S and a molecular weight of 441.53 g/mol. Its IUPAC name is N-(2-ethylphenyl)-2-[4-(6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carbonyl)piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-(2-ethylphenyl)-2-[4-(6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carbonyl)piperazin-1-yl]acetamide
PubChem CID78904702
Molecular FormulaC22H24FN5O2S
Molecular Weight441.53 g/mol
Exact Mass441.16
IUPAC NameN-(2-ethylphenyl)-2-[4-(6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carbonyl)piperazin-1-yl]acetamide
SMILESCCc1ccccc1NC(=O)CN1CCN(C(=O)c2cc(F)cc3[nH]c(=S)[nH]c23)CC1
InChIInChI=1S/C22H24FN5O2S/c1-2-14-5-3-4-6-17(14)24-19(29)13-27-7-9-28(10-8-27)21(30)16-11-15(23)12-18-20(16)26-22(31)25-18/h3-6,11-12H,2,7-10,13H2,1H3,(H,24,29)(H2,25,26,31)
InChIKeyYMLOHASBLBBXEB-UHFFFAOYSA-N
XLogP3.32
TPSA84.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]-N-(2-ethylphenyl)acetamide
CID 27851954
[4-(6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carbonyl)piperazin-1-yl]-phenylmethanone
CID 78904546
2-[4-[3,5-bis(trifluoromethyl)benzoyl]piperazin-1-yl]-N-(2-ethylphenyl)acetamide
CID 27851906
N-(2-ethylphenyl)-2-[4-(4-oxo-3H-phthalazine-1-carbonyl)piperazin-1-yl]acetamide
CID 27851779
N-(2-ethylphenyl)-2-[4-[1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]piperazin-1-yl]acetamide
CID 24610540
2-[4-[2-(2-ethylanilino)-2-oxoethyl]piperazin-1-yl]-N-(2-methylphenyl)acetamide
CID 9436502
N-(2-ethylphenyl)-2-[4-[(3-methyl-2-sulfanylidenebenzimidazol-1-yl)methyl]piperazin-1-yl]acetamide
CID 9330856
N-(2-ethylphenyl)-2-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]acetamide
CID 27852116
2-[4-(3-aminobutanoyl)piperazin-1-yl]-N-(2-ethylphenyl)acetamide
CID 119833554
2-[4-(2-fluorobenzoyl)piperazin-1-yl]-N-(2-fluorophenyl)acetamide
CID 15999180
N-(2-ethylphenyl)-2-[4-(6-methylpyridine-2-carbonyl)piperazin-1-yl]acetamide
CID 32709303
[4-[4-[2-(2-ethylanilino)-2-oxoethyl]piperazine-1-carbonyl]phenyl] acetate
CID 9022475

Frequently Asked Questions

What is the IUPAC name of N-(2-ethylphenyl)-2-[4-(6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carbonyl)piperazin-1-yl]acetamide?
The IUPAC name of N-(2-ethylphenyl)-2-[4-(6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carbonyl)piperazin-1-yl]acetamide (CID 78904702) is N-(2-ethylphenyl)-2-[4-(6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carbonyl)piperazin-1-yl]acetamide.
What is the SMILES notation for N-(2-ethylphenyl)-2-[4-(6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carbonyl)piperazin-1-yl]acetamide?
The canonical SMILES for N-(2-ethylphenyl)-2-[4-(6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carbonyl)piperazin-1-yl]acetamide is CCc1ccccc1NC(=O)CN1CCN(C(=O)c2cc(F)cc3[nH]c(=S)[nH]c23)CC1.
What is the InChIKey of N-(2-ethylphenyl)-2-[4-(6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carbonyl)piperazin-1-yl]acetamide?
The InChIKey is YMLOHASBLBBXEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN5O2S/c1-2-14-5-3-4-6-17(14)24-19(29)13-27-7-9-28(10-8-27)21(30)16-11-15(23)12-18-20(16)26-22(31)25-18/h3-6,11-12H,2,7-10,13H2,1H3,(H,24,29)(H2,25,26,31).
What are the key properties of N-(2-ethylphenyl)-2-[4-(6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carbonyl)piperazin-1-yl]acetamide?
N-(2-ethylphenyl)-2-[4-(6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carbonyl)piperazin-1-yl]acetamide has a molecular weight of 441.53 g/mol, XLogP of 3.32, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethylphenyl)-2-[4-(6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carbonyl)piperazin-1-yl]acetamide is sourced from PubChem (CID 78904702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).