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

C22H27N7OS — CID 4973936

IUPAC2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide
SMILESCc1ccc(C)c(-n2nnnc2SCC(=O)Nc2ccc(N3CCN(C)CC3)cc2)c1
InChIInChI=1S/C22H27N7OS/c1-16-4-5-17(2)20(14-16)29-22(24-25-26-29)31-15-21(30)23-18-6-8-19(9-7-18)28-12-10-27(3)11-13-28/h4-9,14H,10-13,15H2,1-3H3,(H,23,30)
InChIKeyYZJVBZCHRWZIOF-UHFFFAOYSA-N
MW437.57 g/mol
LogP2.76
Rot. Bonds6

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

2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide (PubChem CID 4973936) has the molecular formula C22H27N7OS and a molecular weight of 437.57 g/mol. Its IUPAC name is 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide.

Molecular Properties

Compound Name2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide
PubChem CID4973936
Molecular FormulaC22H27N7OS
Molecular Weight437.57 g/mol
Exact Mass437.20
IUPAC Name2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide
SMILESCc1ccc(C)c(-n2nnnc2SCC(=O)Nc2ccc(N3CCN(C)CC3)cc2)c1
InChIInChI=1S/C22H27N7OS/c1-16-4-5-17(2)20(14-16)29-22(24-25-26-29)31-15-21(30)23-18-6-8-19(9-7-18)28-12-10-27(3)11-13-28/h4-9,14H,10-13,15H2,1-3H3,(H,23,30)
InChIKeyYZJVBZCHRWZIOF-UHFFFAOYSA-N
XLogP2.76
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.57
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-piperidin-1-ylphenyl)acetamide
CID 7225097
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
N-[4-[2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]phenyl]propanamide
CID 7877856
1-[4-(4-acetylphenyl)piperazin-1-yl]-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylethanone
CID 2525446
N-(3-chloro-4-methylphenyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 2595811
N-[4-(4-methylpiperazin-1-yl)phenyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 5026538
4-[[2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzamide
CID 3626261
(2R)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(4-morpholin-4-ylphenyl)propanamide
CID 41001171
2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-prop-2-enylacetamide
CID 6491312
N-[4-(4-acetylpiperazin-1-yl)phenyl]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
CID 3912516
N-[4-[4-(4-bromobenzoyl)piperazin-1-yl]phenyl]-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 4212380

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide?
The IUPAC name of 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide (CID 4973936) is 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide.
What is the SMILES notation for 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide?
The canonical SMILES for 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide is Cc1ccc(C)c(-n2nnnc2SCC(=O)Nc2ccc(N3CCN(C)CC3)cc2)c1.
What is the InChIKey of 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide?
The InChIKey is YZJVBZCHRWZIOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N7OS/c1-16-4-5-17(2)20(14-16)29-22(24-25-26-29)31-15-21(30)23-18-6-8-19(9-7-18)28-12-10-27(3)11-13-28/h4-9,14H,10-13,15H2,1-3H3,(H,23,30).
What are the key properties of 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide?
2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide has a molecular weight of 437.57 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide is sourced from PubChem (CID 4973936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).