N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetamide

C20H20N4O2S2 — CID 55664078

IUPACN-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetamide
SMILESO=C(Cc1csc(-c2ccsc2)n1)NCc1ccc(N2CCNC(=O)C2)cc1
InChIInChI=1S/C20H20N4O2S2/c25-18(9-16-13-28-20(23-16)15-5-8-27-12-15)22-10-14-1-3-17(4-2-14)24-7-6-21-19(26)11-24/h1-5,8,12-13H,6-7,9-11H2,(H,21,26)(H,22,25)
InChIKeyWHVGZGBRGIYEIB-UHFFFAOYSA-N
MW412.54 g/mol
LogP2.67
Rot. Bonds6

About N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetamide

N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetamide (PubChem CID 55664078) has the molecular formula C20H20N4O2S2 and a molecular weight of 412.54 g/mol. Its IUPAC name is N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetamide.

Molecular Properties

Compound NameN-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetamide
PubChem CID55664078
Molecular FormulaC20H20N4O2S2
Molecular Weight412.54 g/mol
Exact Mass412.10
IUPAC NameN-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetamide
SMILESO=C(Cc1csc(-c2ccsc2)n1)NCc1ccc(N2CCNC(=O)C2)cc1
InChIInChI=1S/C20H20N4O2S2/c25-18(9-16-13-28-20(23-16)15-5-8-27-12-15)22-10-14-1-3-17(4-2-14)24-7-6-21-19(26)11-24/h1-5,8,12-13H,6-7,9-11H2,(H,21,26)(H,22,25)
InChIKeyWHVGZGBRGIYEIB-UHFFFAOYSA-N
XLogP2.67
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.54
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetamide
CID 31446242
1-[2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetyl]-1,4-diazepan-5-one
CID 62047463
N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetamide
CID 17475827
N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-2-(thiophen-2-ylsulfonylamino)acetamide
CID 36664417
N-prop-2-enyl-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetamide
CID 9399778
1-(2-hydroxyethyl)-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]urea
CID 51083442
N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide
CID 55681416
1-(5-methyl-1,3,4-thiadiazol-2-yl)-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]urea
CID 53498310
N-[(1,3-diphenylpyrazol-4-yl)methyl]-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetamide
CID 27864279
N-[(2-methoxyphenyl)methyl]-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetamide
CID 9404781
1-[[[2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetyl]amino]methyl]cyclopropane-1-carboxylic acid
CID 115450030
N-cyclopropyl-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetamide
CID 17392861

Frequently Asked Questions

What is the IUPAC name of N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetamide?
The IUPAC name of N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetamide (CID 55664078) is N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetamide.
What is the SMILES notation for N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetamide?
The canonical SMILES for N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetamide is O=C(Cc1csc(-c2ccsc2)n1)NCc1ccc(N2CCNC(=O)C2)cc1.
What is the InChIKey of N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetamide?
The InChIKey is WHVGZGBRGIYEIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O2S2/c25-18(9-16-13-28-20(23-16)15-5-8-27-12-15)22-10-14-1-3-17(4-2-14)24-7-6-21-19(26)11-24/h1-5,8,12-13H,6-7,9-11H2,(H,21,26)(H,22,25).
What are the key properties of N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetamide?
N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetamide has a molecular weight of 412.54 g/mol, XLogP of 2.67, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetamide is sourced from PubChem (CID 55664078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).