N-[4-(4-cyclohexylpiperazin-1-yl)phenyl]-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide

C26H33N7O2S — CID 4993355

IUPACN-[4-(4-cyclohexylpiperazin-1-yl)phenyl]-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide
SMILESCOc1ccc(-n2nnnc2SCC(=O)Nc2ccc(N3CCN(C4CCCCC4)CC3)cc2)cc1
InChIInChI=1S/C26H33N7O2S/c1-35-24-13-11-23(12-14-24)33-26(28-29-30-33)36-19-25(34)27-20-7-9-22(10-8-20)32-17-15-31(16-18-32)21-5-3-2-4-6-21/h7-14,21H,2-6,15-19H2,1H3,(H,27,34)
InChIKeyZXOFDRLKPORJEL-UHFFFAOYSA-N
MW507.66 g/mol
LogP3.86
Rot. Bonds8

About N-[4-(4-cyclohexylpiperazin-1-yl)phenyl]-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide

N-[4-(4-cyclohexylpiperazin-1-yl)phenyl]-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide (PubChem CID 4993355) has the molecular formula C26H33N7O2S and a molecular weight of 507.66 g/mol. Its IUPAC name is N-[4-(4-cyclohexylpiperazin-1-yl)phenyl]-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-[4-(4-cyclohexylpiperazin-1-yl)phenyl]-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide
PubChem CID4993355
Molecular FormulaC26H33N7O2S
Molecular Weight507.66 g/mol
Exact Mass507.24
IUPAC NameN-[4-(4-cyclohexylpiperazin-1-yl)phenyl]-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide
SMILESCOc1ccc(-n2nnnc2SCC(=O)Nc2ccc(N3CCN(C4CCCCC4)CC3)cc2)cc1
InChIInChI=1S/C26H33N7O2S/c1-35-24-13-11-23(12-14-24)33-26(28-29-30-33)36-19-25(34)27-20-7-9-22(10-8-20)32-17-15-31(16-18-32)21-5-3-2-4-6-21/h7-14,21H,2-6,15-19H2,1H3,(H,27,34)
InChIKeyZXOFDRLKPORJEL-UHFFFAOYSA-N
XLogP3.86
TPSA88.41 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.66
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-[1-(4-acetamidophenyl)tetrazol-5-yl]sulfanyl-N-(4-methoxyphenyl)acetamide
CID 1455233
2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-N-(4-methoxyphenyl)acetamide
CID 4814756
2-[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-N-(4-methoxyphenyl)acetamide
CID 1175593
N-(4-pyrrolidin-1-ylphenyl)-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylacetamide
CID 24500505
N-[4-[(2R)-butan-2-yl]phenyl]-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 1207643
2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 4265931
2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(4-methoxyphenyl)acetamide
CID 8805938
2-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-N-[2-(4-cyclohexylpiperazin-1-yl)phenyl]acetamide
CID 3467267
N-(3,4-dibromophenyl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 3938077
N-[4-(4-acetylpiperazin-1-yl)phenyl]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
CID 3912516
N-[4-(dimethylsulfamoyl)phenyl]-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 3340473
2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-piperidin-1-ylphenyl)acetamide
CID 4849196

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-cyclohexylpiperazin-1-yl)phenyl]-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide?
The IUPAC name of N-[4-(4-cyclohexylpiperazin-1-yl)phenyl]-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide (CID 4993355) is N-[4-(4-cyclohexylpiperazin-1-yl)phenyl]-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide.
What is the SMILES notation for N-[4-(4-cyclohexylpiperazin-1-yl)phenyl]-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide?
The canonical SMILES for N-[4-(4-cyclohexylpiperazin-1-yl)phenyl]-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide is COc1ccc(-n2nnnc2SCC(=O)Nc2ccc(N3CCN(C4CCCCC4)CC3)cc2)cc1.
What is the InChIKey of N-[4-(4-cyclohexylpiperazin-1-yl)phenyl]-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide?
The InChIKey is ZXOFDRLKPORJEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N7O2S/c1-35-24-13-11-23(12-14-24)33-26(28-29-30-33)36-19-25(34)27-20-7-9-22(10-8-20)32-17-15-31(16-18-32)21-5-3-2-4-6-21/h7-14,21H,2-6,15-19H2,1H3,(H,27,34).
What are the key properties of N-[4-(4-cyclohexylpiperazin-1-yl)phenyl]-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide?
N-[4-(4-cyclohexylpiperazin-1-yl)phenyl]-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide has a molecular weight of 507.66 g/mol, XLogP of 3.86, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-cyclohexylpiperazin-1-yl)phenyl]-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide is sourced from PubChem (CID 4993355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).