2-(6-imidazo[1,2-a]pyrimidin-3-ylsulfanyl-1,3-benzothiazol-2-yl)-2-(4-methyl-3-oxopiperazin-1-yl)acetamide

C20H19N7O2S2 — CID 90993446

IUPAC2-(6-imidazo[1,2-a]pyrimidin-3-ylsulfanyl-1,3-benzothiazol-2-yl)-2-(4-methyl-3-oxopiperazin-1-yl)acetamide
SMILESCN1CCN(C(C(N)=O)c2nc3ccc(Sc4cnc5ncccn45)cc3s2)CC1=O
InChIInChI=1S/C20H19N7O2S2/c1-25-7-8-26(11-15(25)28)17(18(21)29)19-24-13-4-3-12(9-14(13)31-19)30-16-10-23-20-22-5-2-6-27(16)20/h2-6,9-10,17H,7-8,11H2,1H3,(H2,21,29)
InChIKeyAWKXSDOCFNPSKD-UHFFFAOYSA-N
MW453.55 g/mol
LogP1.79
Rot. Bonds5

About 2-(6-imidazo[1,2-a]pyrimidin-3-ylsulfanyl-1,3-benzothiazol-2-yl)-2-(4-methyl-3-oxopiperazin-1-yl)acetamide

2-(6-imidazo[1,2-a]pyrimidin-3-ylsulfanyl-1,3-benzothiazol-2-yl)-2-(4-methyl-3-oxopiperazin-1-yl)acetamide (PubChem CID 90993446) has the molecular formula C20H19N7O2S2 and a molecular weight of 453.55 g/mol. Its IUPAC name is 2-(6-imidazo[1,2-a]pyrimidin-3-ylsulfanyl-1,3-benzothiazol-2-yl)-2-(4-methyl-3-oxopiperazin-1-yl)acetamide.

Molecular Properties

Compound Name2-(6-imidazo[1,2-a]pyrimidin-3-ylsulfanyl-1,3-benzothiazol-2-yl)-2-(4-methyl-3-oxopiperazin-1-yl)acetamide
PubChem CID90993446
Molecular FormulaC20H19N7O2S2
Molecular Weight453.55 g/mol
Exact Mass453.10
IUPAC Name2-(6-imidazo[1,2-a]pyrimidin-3-ylsulfanyl-1,3-benzothiazol-2-yl)-2-(4-methyl-3-oxopiperazin-1-yl)acetamide
SMILESCN1CCN(C(C(N)=O)c2nc3ccc(Sc4cnc5ncccn45)cc3s2)CC1=O
InChIInChI=1S/C20H19N7O2S2/c1-25-7-8-26(11-15(25)28)17(18(21)29)19-24-13-4-3-12(9-14(13)31-19)30-16-10-23-20-22-5-2-6-27(16)20/h2-6,9-10,17H,7-8,11H2,1H3,(H2,21,29)
InChIKeyAWKXSDOCFNPSKD-UHFFFAOYSA-N
XLogP1.79
TPSA109.72 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.55
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-(6-imidazo[1,2-a]pyrimidin-3-ylsulfanyl-1,3-benzothiazol-2-yl)-2-(4-methyl-3-oxopiperazin-1-yl)acetamide?
The IUPAC name of 2-(6-imidazo[1,2-a]pyrimidin-3-ylsulfanyl-1,3-benzothiazol-2-yl)-2-(4-methyl-3-oxopiperazin-1-yl)acetamide (CID 90993446) is 2-(6-imidazo[1,2-a]pyrimidin-3-ylsulfanyl-1,3-benzothiazol-2-yl)-2-(4-methyl-3-oxopiperazin-1-yl)acetamide.
What is the SMILES notation for 2-(6-imidazo[1,2-a]pyrimidin-3-ylsulfanyl-1,3-benzothiazol-2-yl)-2-(4-methyl-3-oxopiperazin-1-yl)acetamide?
The canonical SMILES for 2-(6-imidazo[1,2-a]pyrimidin-3-ylsulfanyl-1,3-benzothiazol-2-yl)-2-(4-methyl-3-oxopiperazin-1-yl)acetamide is CN1CCN(C(C(N)=O)c2nc3ccc(Sc4cnc5ncccn45)cc3s2)CC1=O.
What is the InChIKey of 2-(6-imidazo[1,2-a]pyrimidin-3-ylsulfanyl-1,3-benzothiazol-2-yl)-2-(4-methyl-3-oxopiperazin-1-yl)acetamide?
The InChIKey is AWKXSDOCFNPSKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N7O2S2/c1-25-7-8-26(11-15(25)28)17(18(21)29)19-24-13-4-3-12(9-14(13)31-19)30-16-10-23-20-22-5-2-6-27(16)20/h2-6,9-10,17H,7-8,11H2,1H3,(H2,21,29).
What are the key properties of 2-(6-imidazo[1,2-a]pyrimidin-3-ylsulfanyl-1,3-benzothiazol-2-yl)-2-(4-methyl-3-oxopiperazin-1-yl)acetamide?
2-(6-imidazo[1,2-a]pyrimidin-3-ylsulfanyl-1,3-benzothiazol-2-yl)-2-(4-methyl-3-oxopiperazin-1-yl)acetamide has a molecular weight of 453.55 g/mol, XLogP of 1.79, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-imidazo[1,2-a]pyrimidin-3-ylsulfanyl-1,3-benzothiazol-2-yl)-2-(4-methyl-3-oxopiperazin-1-yl)acetamide is sourced from PubChem (CID 90993446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).