1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylethanone

C22H24ClFN6OS — CID 17491662

IUPAC1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylethanone
SMILESCc1cccc(C)c1-n1nnnc1SCC(=O)N1CCN(Cc2c(F)cccc2Cl)CC1
InChIInChI=1S/C22H24ClFN6OS/c1-15-5-3-6-16(2)21(15)30-22(25-26-27-30)32-14-20(31)29-11-9-28(10-12-29)13-17-18(23)7-4-8-19(17)24/h3-8H,9-14H2,1-2H3
InChIKeyPIPQNPRVPSHEBB-UHFFFAOYSA-N
MW474.99 g/mol
LogP3.51
Rot. Bonds6

About 1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylethanone

1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylethanone (PubChem CID 17491662) has the molecular formula C22H24ClFN6OS and a molecular weight of 474.99 g/mol. Its IUPAC name is 1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylethanone.

Molecular Properties

Compound Name1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylethanone
PubChem CID17491662
Molecular FormulaC22H24ClFN6OS
Molecular Weight474.99 g/mol
Exact Mass474.14
IUPAC Name1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylethanone
SMILESCc1cccc(C)c1-n1nnnc1SCC(=O)N1CCN(Cc2c(F)cccc2Cl)CC1
InChIInChI=1S/C22H24ClFN6OS/c1-15-5-3-6-16(2)21(15)30-22(25-26-27-30)32-14-20(31)29-11-9-28(10-12-29)13-17-18(23)7-4-8-19(17)24/h3-8H,9-14H2,1-2H3
InChIKeyPIPQNPRVPSHEBB-UHFFFAOYSA-N
XLogP3.51
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.99
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylethanone?
The IUPAC name of 1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylethanone (CID 17491662) is 1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylethanone.
What is the SMILES notation for 1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylethanone?
The canonical SMILES for 1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylethanone is Cc1cccc(C)c1-n1nnnc1SCC(=O)N1CCN(Cc2c(F)cccc2Cl)CC1.
What is the InChIKey of 1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylethanone?
The InChIKey is PIPQNPRVPSHEBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClFN6OS/c1-15-5-3-6-16(2)21(15)30-22(25-26-27-30)32-14-20(31)29-11-9-28(10-12-29)13-17-18(23)7-4-8-19(17)24/h3-8H,9-14H2,1-2H3.
What are the key properties of 1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylethanone?
1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylethanone has a molecular weight of 474.99 g/mol, XLogP of 3.51, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylethanone is sourced from PubChem (CID 17491662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).