2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(4-piperidin-1-ylphenyl)acetamide

C22H26N6OS — CID 7225097

IUPAC2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(4-piperidin-1-ylphenyl)acetamide
SMILESCc1ccc(-n2nnnc2SCC(=O)Nc2ccc(N3CCCCC3)cc2)c(C)c1
InChIInChI=1S/C22H26N6OS/c1-16-6-11-20(17(2)14-16)28-22(24-25-26-28)30-15-21(29)23-18-7-9-19(10-8-18)27-12-4-3-5-13-27/h6-11,14H,3-5,12-13,15H2,1-2H3,(H,23,29)
InChIKeyJTDLSCPTIGADSZ-UHFFFAOYSA-N
MW422.56 g/mol
LogP4.00
Rot. Bonds6

About 2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(4-piperidin-1-ylphenyl)acetamide

2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(4-piperidin-1-ylphenyl)acetamide (PubChem CID 7225097) has the molecular formula C22H26N6OS and a molecular weight of 422.56 g/mol. Its IUPAC name is 2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(4-piperidin-1-ylphenyl)acetamide.

Molecular Properties

Compound Name2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(4-piperidin-1-ylphenyl)acetamide
PubChem CID7225097
Molecular FormulaC22H26N6OS
Molecular Weight422.56 g/mol
Exact Mass422.19
IUPAC Name2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(4-piperidin-1-ylphenyl)acetamide
SMILESCc1ccc(-n2nnnc2SCC(=O)Nc2ccc(N3CCCCC3)cc2)c(C)c1
InChIInChI=1S/C22H26N6OS/c1-16-6-11-20(17(2)14-16)28-22(24-25-26-28)30-15-21(29)23-18-7-9-19(10-8-18)27-12-4-3-5-13-27/h6-11,14H,3-5,12-13,15H2,1-2H3,(H,23,29)
InChIKeyJTDLSCPTIGADSZ-UHFFFAOYSA-N
XLogP4.00
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.56
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 3504562
2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide
CID 4973936
4-[[2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzamide
CID 3626261
4-[[2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-N-methylbenzamide
CID 8691758
2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 4265931
2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(2,4,6-trichlorophenyl)acetamide
CID 16509696
N-cycloheptyl-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 5023193
2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(3-methylsulfanylphenyl)acetamide
CID 16509717
2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanyl-N-(3-methyl-4-pyrrolidin-1-ylphenyl)acetamide
CID 9380486
2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanyl-N-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]acetamide
CID 3602661
2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-N-[4-(4-propanoylpiperazin-1-yl)phenyl]acetamide
CID 4305589
2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-piperidin-1-ylphenyl)acetamide
CID 3911128

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(4-piperidin-1-ylphenyl)acetamide?
The IUPAC name of 2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(4-piperidin-1-ylphenyl)acetamide (CID 7225097) is 2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(4-piperidin-1-ylphenyl)acetamide.
What is the SMILES notation for 2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(4-piperidin-1-ylphenyl)acetamide?
The canonical SMILES for 2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(4-piperidin-1-ylphenyl)acetamide is Cc1ccc(-n2nnnc2SCC(=O)Nc2ccc(N3CCCCC3)cc2)c(C)c1.
What is the InChIKey of 2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(4-piperidin-1-ylphenyl)acetamide?
The InChIKey is JTDLSCPTIGADSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6OS/c1-16-6-11-20(17(2)14-16)28-22(24-25-26-28)30-15-21(29)23-18-7-9-19(10-8-18)27-12-4-3-5-13-27/h6-11,14H,3-5,12-13,15H2,1-2H3,(H,23,29).
What are the key properties of 2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(4-piperidin-1-ylphenyl)acetamide?
2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(4-piperidin-1-ylphenyl)acetamide has a molecular weight of 422.56 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(4-piperidin-1-ylphenyl)acetamide is sourced from PubChem (CID 7225097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).