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

C23H29N5OS — CID 9245431

IUPACN-(2,3-dimethylphenyl)-2-[4-[(3-methyl-2-sulfanylidenebenzimidazol-1-yl)methyl]piperazin-1-yl]acetamide
SMILESCc1cccc(NC(=O)CN2CCN(Cn3c(=S)n(C)c4ccccc43)CC2)c1C
InChIInChI=1S/C23H29N5OS/c1-17-7-6-8-19(18(17)2)24-22(29)15-26-11-13-27(14-12-26)16-28-21-10-5-4-9-20(21)25(3)23(28)30/h4-10H,11-16H2,1-3H3,(H,24,29)
InChIKeyTXZZSKURNXMUGC-UHFFFAOYSA-N
MW423.59 g/mol
LogP3.54
Rot. Bonds5

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

N-(2,3-dimethylphenyl)-2-[4-[(3-methyl-2-sulfanylidenebenzimidazol-1-yl)methyl]piperazin-1-yl]acetamide (PubChem CID 9245431) has the molecular formula C23H29N5OS and a molecular weight of 423.59 g/mol. Its IUPAC name is N-(2,3-dimethylphenyl)-2-[4-[(3-methyl-2-sulfanylidenebenzimidazol-1-yl)methyl]piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-(2,3-dimethylphenyl)-2-[4-[(3-methyl-2-sulfanylidenebenzimidazol-1-yl)methyl]piperazin-1-yl]acetamide
PubChem CID9245431
Molecular FormulaC23H29N5OS
Molecular Weight423.59 g/mol
Exact Mass423.21
IUPAC NameN-(2,3-dimethylphenyl)-2-[4-[(3-methyl-2-sulfanylidenebenzimidazol-1-yl)methyl]piperazin-1-yl]acetamide
SMILESCc1cccc(NC(=O)CN2CCN(Cn3c(=S)n(C)c4ccccc43)CC2)c1C
InChIInChI=1S/C23H29N5OS/c1-17-7-6-8-19(18(17)2)24-22(29)15-26-11-13-27(14-12-26)16-28-21-10-5-4-9-20(21)25(3)23(28)30/h4-10H,11-16H2,1-3H3,(H,24,29)
InChIKeyTXZZSKURNXMUGC-UHFFFAOYSA-N
XLogP3.54
TPSA45.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.59
LogP ≤ 53.54
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-ethylphenyl)-2-[4-[(3-methyl-2-sulfanylidenebenzimidazol-1-yl)methyl]piperazin-1-yl]acetamide
CID 9330856
N-(2,3-dimethylphenyl)-2-[4-[(4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]acetamide
CID 29104160
N-(2,3-dimethylphenyl)-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]acetamide
CID 17407836
N-(2,3-dimethylphenyl)-2-morpholin-4-ylacetamide
CID 755358
2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 9435279
N-(2,3-dimethylphenyl)-2-[4-(methylcarbamothioyl)piperazin-1-yl]acetamide
CID 9215169
N-(2,3-dimethylphenyl)-2-(4-propanoylpiperazin-1-yl)acetamide
CID 27859826
N-(2,3-dimethylphenyl)-2-[4-[(4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]acetamide
CID 9279953
N-(2,3-dimethylphenyl)-2-[4-[2-[[(2R)-6-methylheptan-2-yl]amino]-2-oxoethyl]piperazin-1-yl]acetamide
CID 8694764
N-(2,3-dimethylphenyl)-2-[4-[2-(2-oxo-1,3-benzoxazol-3-yl)acetyl]piperazin-1-yl]acetamide
CID 27859694
2-[4-[2-(5-chloro-2-methylanilino)-2-oxoethyl]piperazin-1-yl]-N-(2,3-dimethylphenyl)acetamide
CID 9435125
2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 9435201

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dimethylphenyl)-2-[4-[(3-methyl-2-sulfanylidenebenzimidazol-1-yl)methyl]piperazin-1-yl]acetamide?
The IUPAC name of N-(2,3-dimethylphenyl)-2-[4-[(3-methyl-2-sulfanylidenebenzimidazol-1-yl)methyl]piperazin-1-yl]acetamide (CID 9245431) is N-(2,3-dimethylphenyl)-2-[4-[(3-methyl-2-sulfanylidenebenzimidazol-1-yl)methyl]piperazin-1-yl]acetamide.
What is the SMILES notation for N-(2,3-dimethylphenyl)-2-[4-[(3-methyl-2-sulfanylidenebenzimidazol-1-yl)methyl]piperazin-1-yl]acetamide?
The canonical SMILES for N-(2,3-dimethylphenyl)-2-[4-[(3-methyl-2-sulfanylidenebenzimidazol-1-yl)methyl]piperazin-1-yl]acetamide is Cc1cccc(NC(=O)CN2CCN(Cn3c(=S)n(C)c4ccccc43)CC2)c1C.
What is the InChIKey of N-(2,3-dimethylphenyl)-2-[4-[(3-methyl-2-sulfanylidenebenzimidazol-1-yl)methyl]piperazin-1-yl]acetamide?
The InChIKey is TXZZSKURNXMUGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5OS/c1-17-7-6-8-19(18(17)2)24-22(29)15-26-11-13-27(14-12-26)16-28-21-10-5-4-9-20(21)25(3)23(28)30/h4-10H,11-16H2,1-3H3,(H,24,29).
What are the key properties of N-(2,3-dimethylphenyl)-2-[4-[(3-methyl-2-sulfanylidenebenzimidazol-1-yl)methyl]piperazin-1-yl]acetamide?
N-(2,3-dimethylphenyl)-2-[4-[(3-methyl-2-sulfanylidenebenzimidazol-1-yl)methyl]piperazin-1-yl]acetamide has a molecular weight of 423.59 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dimethylphenyl)-2-[4-[(3-methyl-2-sulfanylidenebenzimidazol-1-yl)methyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 9245431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).