N-tert-butyl-2-[4-[2-(4-fluorophenyl)sulfanylethyl]piperazin-1-yl]acetamide

C18H28FN3OS — CID 17457200

IUPACN-tert-butyl-2-[4-[2-(4-fluorophenyl)sulfanylethyl]piperazin-1-yl]acetamide
SMILESCC(C)(C)NC(=O)CN1CCN(CCSc2ccc(F)cc2)CC1
InChIInChI=1S/C18H28FN3OS/c1-18(2,3)20-17(23)14-22-10-8-21(9-11-22)12-13-24-16-6-4-15(19)5-7-16/h4-7H,8-14H2,1-3H3,(H,20,23)
InChIKeyRZADZKXAWVTNAI-UHFFFAOYSA-N
MW353.51 g/mol
LogP2.45
Rot. Bonds6

About N-tert-butyl-2-[4-[2-(4-fluorophenyl)sulfanylethyl]piperazin-1-yl]acetamide

N-tert-butyl-2-[4-[2-(4-fluorophenyl)sulfanylethyl]piperazin-1-yl]acetamide (PubChem CID 17457200) has the molecular formula C18H28FN3OS and a molecular weight of 353.51 g/mol. Its IUPAC name is N-tert-butyl-2-[4-[2-(4-fluorophenyl)sulfanylethyl]piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[4-[2-(4-fluorophenyl)sulfanylethyl]piperazin-1-yl]acetamide
PubChem CID17457200
Molecular FormulaC18H28FN3OS
Molecular Weight353.51 g/mol
Exact Mass353.19
IUPAC NameN-tert-butyl-2-[4-[2-(4-fluorophenyl)sulfanylethyl]piperazin-1-yl]acetamide
SMILESCC(C)(C)NC(=O)CN1CCN(CCSc2ccc(F)cc2)CC1
InChIInChI=1S/C18H28FN3OS/c1-18(2,3)20-17(23)14-22-10-8-21(9-11-22)12-13-24-16-6-4-15(19)5-7-16/h4-7H,8-14H2,1-3H3,(H,20,23)
InChIKeyRZADZKXAWVTNAI-UHFFFAOYSA-N
XLogP2.45
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.51
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[4-[2-(4-fluorophenyl)sulfanylethyl]piperazin-1-yl]acetamide?
The IUPAC name of N-tert-butyl-2-[4-[2-(4-fluorophenyl)sulfanylethyl]piperazin-1-yl]acetamide (CID 17457200) is N-tert-butyl-2-[4-[2-(4-fluorophenyl)sulfanylethyl]piperazin-1-yl]acetamide.
What is the SMILES notation for N-tert-butyl-2-[4-[2-(4-fluorophenyl)sulfanylethyl]piperazin-1-yl]acetamide?
The canonical SMILES for N-tert-butyl-2-[4-[2-(4-fluorophenyl)sulfanylethyl]piperazin-1-yl]acetamide is CC(C)(C)NC(=O)CN1CCN(CCSc2ccc(F)cc2)CC1.
What is the InChIKey of N-tert-butyl-2-[4-[2-(4-fluorophenyl)sulfanylethyl]piperazin-1-yl]acetamide?
The InChIKey is RZADZKXAWVTNAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28FN3OS/c1-18(2,3)20-17(23)14-22-10-8-21(9-11-22)12-13-24-16-6-4-15(19)5-7-16/h4-7H,8-14H2,1-3H3,(H,20,23).
What are the key properties of N-tert-butyl-2-[4-[2-(4-fluorophenyl)sulfanylethyl]piperazin-1-yl]acetamide?
N-tert-butyl-2-[4-[2-(4-fluorophenyl)sulfanylethyl]piperazin-1-yl]acetamide has a molecular weight of 353.51 g/mol, XLogP of 2.45, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[4-[2-(4-fluorophenyl)sulfanylethyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 17457200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).