2-[4-[(5-acetyl-4-methyl-1,3-thiazol-2-yl)methyl]piperazine-1,4-diium-1-yl]-N-tert-butylacetamide

C17H30N4O2S+2 — CID 9423239

IUPAC2-[4-[(5-acetyl-4-methyl-1,3-thiazol-2-yl)methyl]piperazine-1,4-diium-1-yl]-N-tert-butylacetamide
SMILESCC(=O)c1sc(C[NH+]2CC[NH+](CC(=O)NC(C)(C)C)CC2)nc1C
InChIInChI=1S/C17H28N4O2S/c1-12-16(13(2)22)24-15(18-12)11-21-8-6-20(7-9-21)10-14(23)19-17(3,4)5/h6-11H2,1-5H3,(H,19,23)/p+2
InChIKeyWCQAWESAJRDJBK-UHFFFAOYSA-P
MW354.52 g/mol
LogP-1.15
Rot. Bonds5

About 2-[4-[(5-acetyl-4-methyl-1,3-thiazol-2-yl)methyl]piperazine-1,4-diium-1-yl]-N-tert-butylacetamide

2-[4-[(5-acetyl-4-methyl-1,3-thiazol-2-yl)methyl]piperazine-1,4-diium-1-yl]-N-tert-butylacetamide (PubChem CID 9423239) has the molecular formula C17H30N4O2S+2 and a molecular weight of 354.52 g/mol. Its IUPAC name is 2-[4-[(5-acetyl-4-methyl-1,3-thiazol-2-yl)methyl]piperazine-1,4-diium-1-yl]-N-tert-butylacetamide.

Molecular Properties

Compound Name2-[4-[(5-acetyl-4-methyl-1,3-thiazol-2-yl)methyl]piperazine-1,4-diium-1-yl]-N-tert-butylacetamide
PubChem CID9423239
Molecular FormulaC17H30N4O2S+2
Molecular Weight354.52 g/mol
Exact Mass354.21
IUPAC Name2-[4-[(5-acetyl-4-methyl-1,3-thiazol-2-yl)methyl]piperazine-1,4-diium-1-yl]-N-tert-butylacetamide
SMILESCC(=O)c1sc(C[NH+]2CC[NH+](CC(=O)NC(C)(C)C)CC2)nc1C
InChIInChI=1S/C17H28N4O2S/c1-12-16(13(2)22)24-15(18-12)11-21-8-6-20(7-9-21)10-14(23)19-17(3,4)5/h6-11H2,1-5H3,(H,19,23)/p+2
InChIKeyWCQAWESAJRDJBK-UHFFFAOYSA-P
XLogP-1.15
TPSA67.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.52
LogP ≤ 5-1.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[4-[(5-acetyl-4-methyl-1,3-thiazol-2-yl)methyl]piperazine-1,4-diium-1-yl]-N-tert-butylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-acetyl-4-methyl-1,3-thiazol-2-yl)methyl]piperazine-1,4-diium-1-yl]-N-tert-butylacetamide?
The IUPAC name of 2-[4-[(5-acetyl-4-methyl-1,3-thiazol-2-yl)methyl]piperazine-1,4-diium-1-yl]-N-tert-butylacetamide (CID 9423239) is 2-[4-[(5-acetyl-4-methyl-1,3-thiazol-2-yl)methyl]piperazine-1,4-diium-1-yl]-N-tert-butylacetamide.
What is the SMILES notation for 2-[4-[(5-acetyl-4-methyl-1,3-thiazol-2-yl)methyl]piperazine-1,4-diium-1-yl]-N-tert-butylacetamide?
The canonical SMILES for 2-[4-[(5-acetyl-4-methyl-1,3-thiazol-2-yl)methyl]piperazine-1,4-diium-1-yl]-N-tert-butylacetamide is CC(=O)c1sc(C[NH+]2CC[NH+](CC(=O)NC(C)(C)C)CC2)nc1C.
What is the InChIKey of 2-[4-[(5-acetyl-4-methyl-1,3-thiazol-2-yl)methyl]piperazine-1,4-diium-1-yl]-N-tert-butylacetamide?
The InChIKey is WCQAWESAJRDJBK-UHFFFAOYSA-P. The full InChI is InChI=1S/C17H28N4O2S/c1-12-16(13(2)22)24-15(18-12)11-21-8-6-20(7-9-21)10-14(23)19-17(3,4)5/h6-11H2,1-5H3,(H,19,23)/p+2.
What are the key properties of 2-[4-[(5-acetyl-4-methyl-1,3-thiazol-2-yl)methyl]piperazine-1,4-diium-1-yl]-N-tert-butylacetamide?
2-[4-[(5-acetyl-4-methyl-1,3-thiazol-2-yl)methyl]piperazine-1,4-diium-1-yl]-N-tert-butylacetamide has a molecular weight of 354.52 g/mol, XLogP of -1.15, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5-acetyl-4-methyl-1,3-thiazol-2-yl)methyl]piperazine-1,4-diium-1-yl]-N-tert-butylacetamide is sourced from PubChem (CID 9423239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).