1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-[4-(5-sulfanylidene-2H-tetrazol-1-yl)phenoxy]ethanone

C20H21ClN6O2S — CID 22265215

IUPAC1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-[4-(5-sulfanylidene-2H-tetrazol-1-yl)phenoxy]ethanone
SMILESO=C(COc1ccc(-n2[nH]nnc2=S)cc1)N1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C20H21ClN6O2S/c21-16-3-1-15(2-4-16)13-25-9-11-26(12-10-25)19(28)14-29-18-7-5-17(6-8-18)27-20(30)22-23-24-27/h1-8H,9-14H2,(H,22,24,30)
InChIKeyHXSONQQWNJWRET-UHFFFAOYSA-N
MW444.95 g/mol
LogP2.70
Rot. Bonds6

About 1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-[4-(5-sulfanylidene-2H-tetrazol-1-yl)phenoxy]ethanone

1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-[4-(5-sulfanylidene-2H-tetrazol-1-yl)phenoxy]ethanone (PubChem CID 22265215) has the molecular formula C20H21ClN6O2S and a molecular weight of 444.95 g/mol. Its IUPAC name is 1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-[4-(5-sulfanylidene-2H-tetrazol-1-yl)phenoxy]ethanone.

Molecular Properties

Compound Name1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-[4-(5-sulfanylidene-2H-tetrazol-1-yl)phenoxy]ethanone
PubChem CID22265215
Molecular FormulaC20H21ClN6O2S
Molecular Weight444.95 g/mol
Exact Mass444.11
IUPAC Name1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-[4-(5-sulfanylidene-2H-tetrazol-1-yl)phenoxy]ethanone
SMILESO=C(COc1ccc(-n2[nH]nnc2=S)cc1)N1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C20H21ClN6O2S/c21-16-3-1-15(2-4-16)13-25-9-11-26(12-10-25)19(28)14-29-18-7-5-17(6-8-18)27-20(30)22-23-24-27/h1-8H,9-14H2,(H,22,24,30)
InChIKeyHXSONQQWNJWRET-UHFFFAOYSA-N
XLogP2.70
TPSA79.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.95
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-[4-(5-sulfanylidene-2H-tetrazol-1-yl)phenoxy]ethanone?
The IUPAC name of 1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-[4-(5-sulfanylidene-2H-tetrazol-1-yl)phenoxy]ethanone (CID 22265215) is 1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-[4-(5-sulfanylidene-2H-tetrazol-1-yl)phenoxy]ethanone.
What is the SMILES notation for 1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-[4-(5-sulfanylidene-2H-tetrazol-1-yl)phenoxy]ethanone?
The canonical SMILES for 1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-[4-(5-sulfanylidene-2H-tetrazol-1-yl)phenoxy]ethanone is O=C(COc1ccc(-n2[nH]nnc2=S)cc1)N1CCN(Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-[4-(5-sulfanylidene-2H-tetrazol-1-yl)phenoxy]ethanone?
The InChIKey is HXSONQQWNJWRET-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN6O2S/c21-16-3-1-15(2-4-16)13-25-9-11-26(12-10-25)19(28)14-29-18-7-5-17(6-8-18)27-20(30)22-23-24-27/h1-8H,9-14H2,(H,22,24,30).
What are the key properties of 1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-[4-(5-sulfanylidene-2H-tetrazol-1-yl)phenoxy]ethanone?
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-[4-(5-sulfanylidene-2H-tetrazol-1-yl)phenoxy]ethanone has a molecular weight of 444.95 g/mol, XLogP of 2.70, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-[4-(5-sulfanylidene-2H-tetrazol-1-yl)phenoxy]ethanone is sourced from PubChem (CID 22265215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).