N-(2,3-dimethylphenyl)-2-[4-[(4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]acetamide

C23H28N6OS — CID 29104160

IUPACN-(2,3-dimethylphenyl)-2-[4-[(4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]acetamide
SMILESCc1cccc(NC(=O)CN2CCN(Cn3ncn(-c4ccccc4)c3=S)CC2)c1C
InChIInChI=1S/C23H28N6OS/c1-18-7-6-10-21(19(18)2)25-22(30)15-26-11-13-27(14-12-26)17-29-23(31)28(16-24-29)20-8-4-3-5-9-20/h3-10,16H,11-15,17H2,1-2H3,(H,25,30)
InChIKeyOYBXKNHDOBDAFA-UHFFFAOYSA-N
MW436.59 g/mol
LogP3.23
Rot. Bonds6

About N-(2,3-dimethylphenyl)-2-[4-[(4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]acetamide

N-(2,3-dimethylphenyl)-2-[4-[(4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]acetamide (PubChem CID 29104160) has the molecular formula C23H28N6OS and a molecular weight of 436.59 g/mol. Its IUPAC name is N-(2,3-dimethylphenyl)-2-[4-[(4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-(2,3-dimethylphenyl)-2-[4-[(4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]acetamide
PubChem CID29104160
Molecular FormulaC23H28N6OS
Molecular Weight436.59 g/mol
Exact Mass436.20
IUPAC NameN-(2,3-dimethylphenyl)-2-[4-[(4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]acetamide
SMILESCc1cccc(NC(=O)CN2CCN(Cn3ncn(-c4ccccc4)c3=S)CC2)c1C
InChIInChI=1S/C23H28N6OS/c1-18-7-6-10-21(19(18)2)25-22(30)15-26-11-13-27(14-12-26)17-29-23(31)28(16-24-29)20-8-4-3-5-9-20/h3-10,16H,11-15,17H2,1-2H3,(H,25,30)
InChIKeyOYBXKNHDOBDAFA-UHFFFAOYSA-N
XLogP3.23
TPSA58.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.59
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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-[(3-methyl-2-sulfanylidenebenzimidazol-1-yl)methyl]piperazin-1-yl]acetamide
CID 9245431
2-[[2-(4-benzylpiperazin-1-yl)acetyl]amino]-N-(2,3-dimethylphenyl)acetamide
CID 8902404
N-(2,3-dimethylphenyl)-2-morpholin-4-ylacetamide
CID 755358
2-[4-[2-(5-chloro-2-methylanilino)-2-oxoethyl]piperazin-1-yl]-N-(2,3-dimethylphenyl)acetamide
CID 9435125
N-(2,3-dimethylphenyl)-2-[4-(methylcarbamothioyl)piperazin-1-yl]acetamide
CID 9215169
2-[4-[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl]piperazin-1-yl]-N-(2,3-dimethylphenyl)acetamide
CID 46809920
N-(2,3-dimethylphenyl)-2-(4-propanoylpiperazin-1-yl)acetamide
CID 27859826
N-(2,3-dimethylphenyl)-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]acetamide
CID 17407836
2-[3-(2-bromophenyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]-N-(2,3-dimethylphenyl)acetamide
CID 4751645
4-[2-(2,3-dimethylanilino)-2-oxoethyl]-N,N-diethylpiperazine-1-carboxamide
CID 37191936
N-(2,3-dimethylphenyl)-2-[4-[2-[[(2R)-6-methylheptan-2-yl]amino]-2-oxoethyl]piperazin-1-yl]acetamide
CID 8694764

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dimethylphenyl)-2-[4-[(4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]acetamide?
The IUPAC name of N-(2,3-dimethylphenyl)-2-[4-[(4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]acetamide (CID 29104160) is N-(2,3-dimethylphenyl)-2-[4-[(4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]acetamide.
What is the SMILES notation for N-(2,3-dimethylphenyl)-2-[4-[(4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]acetamide?
The canonical SMILES for N-(2,3-dimethylphenyl)-2-[4-[(4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]acetamide is Cc1cccc(NC(=O)CN2CCN(Cn3ncn(-c4ccccc4)c3=S)CC2)c1C.
What is the InChIKey of N-(2,3-dimethylphenyl)-2-[4-[(4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]acetamide?
The InChIKey is OYBXKNHDOBDAFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6OS/c1-18-7-6-10-21(19(18)2)25-22(30)15-26-11-13-27(14-12-26)17-29-23(31)28(16-24-29)20-8-4-3-5-9-20/h3-10,16H,11-15,17H2,1-2H3,(H,25,30).
What are the key properties of N-(2,3-dimethylphenyl)-2-[4-[(4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]acetamide?
N-(2,3-dimethylphenyl)-2-[4-[(4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]acetamide has a molecular weight of 436.59 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dimethylphenyl)-2-[4-[(4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 29104160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).