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

C20H22ClN7OS — CID 4870439

IUPAC2-[1-(2-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide
SMILESCN1CCN(c2ccc(NC(=O)CSc3nnnn3-c3ccccc3Cl)cc2)CC1
InChIInChI=1S/C20H22ClN7OS/c1-26-10-12-27(13-11-26)16-8-6-15(7-9-16)22-19(29)14-30-20-23-24-25-28(20)18-5-3-2-4-17(18)21/h2-9H,10-14H2,1H3,(H,22,29)
InChIKeyYGFOKGJDBFPRQJ-UHFFFAOYSA-N
MW443.96 g/mol
LogP2.80
Rot. Bonds6

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

2-[1-(2-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide (PubChem CID 4870439) has the molecular formula C20H22ClN7OS and a molecular weight of 443.96 g/mol. Its IUPAC name is 2-[1-(2-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide.

Molecular Properties

Compound Name2-[1-(2-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide
PubChem CID4870439
Molecular FormulaC20H22ClN7OS
Molecular Weight443.96 g/mol
Exact Mass443.13
IUPAC Name2-[1-(2-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide
SMILESCN1CCN(c2ccc(NC(=O)CSc3nnnn3-c3ccccc3Cl)cc2)CC1
InChIInChI=1S/C20H22ClN7OS/c1-26-10-12-27(13-11-26)16-8-6-15(7-9-16)22-19(29)14-30-20-23-24-25-28(20)18-5-3-2-4-17(18)21/h2-9H,10-14H2,1H3,(H,22,29)
InChIKeyYGFOKGJDBFPRQJ-UHFFFAOYSA-N
XLogP2.80
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.96
LogP ≤ 52.80
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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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide?
The IUPAC name of 2-[1-(2-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide (CID 4870439) is 2-[1-(2-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide.
What is the SMILES notation for 2-[1-(2-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide?
The canonical SMILES for 2-[1-(2-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide is CN1CCN(c2ccc(NC(=O)CSc3nnnn3-c3ccccc3Cl)cc2)CC1.
What is the InChIKey of 2-[1-(2-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide?
The InChIKey is YGFOKGJDBFPRQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN7OS/c1-26-10-12-27(13-11-26)16-8-6-15(7-9-16)22-19(29)14-30-20-23-24-25-28(20)18-5-3-2-4-17(18)21/h2-9H,10-14H2,1H3,(H,22,29).
What are the key properties of 2-[1-(2-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide?
2-[1-(2-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide has a molecular weight of 443.96 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide is sourced from PubChem (CID 4870439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).