N-(6-formyl-1,3-benzothiazol-2-yl)-2-(2-oxopiperazin-1-yl)acetamide

C14H14N4O3S — CID 174151523

IUPACN-(6-formyl-1,3-benzothiazol-2-yl)-2-(2-oxopiperazin-1-yl)acetamide
SMILESO=Cc1ccc2nc(NC(=O)CN3CCNCC3=O)sc2c1
InChIInChI=1S/C14H14N4O3S/c19-8-9-1-2-10-11(5-9)22-14(16-10)17-12(20)7-18-4-3-15-6-13(18)21/h1-2,5,8,15H,3-4,6-7H2,(H,16,17,20)
InChIKeyNECDUFIEQNRKMY-UHFFFAOYSA-N
MW318.36 g/mol
LogP0.48
Rot. Bonds4

About N-(6-formyl-1,3-benzothiazol-2-yl)-2-(2-oxopiperazin-1-yl)acetamide

N-(6-formyl-1,3-benzothiazol-2-yl)-2-(2-oxopiperazin-1-yl)acetamide (PubChem CID 174151523) has the molecular formula C14H14N4O3S and a molecular weight of 318.36 g/mol. Its IUPAC name is N-(6-formyl-1,3-benzothiazol-2-yl)-2-(2-oxopiperazin-1-yl)acetamide.

Molecular Properties

Compound NameN-(6-formyl-1,3-benzothiazol-2-yl)-2-(2-oxopiperazin-1-yl)acetamide
PubChem CID174151523
Molecular FormulaC14H14N4O3S
Molecular Weight318.36 g/mol
Exact Mass318.08
IUPAC NameN-(6-formyl-1,3-benzothiazol-2-yl)-2-(2-oxopiperazin-1-yl)acetamide
SMILESO=Cc1ccc2nc(NC(=O)CN3CCNCC3=O)sc2c1
InChIInChI=1S/C14H14N4O3S/c19-8-9-1-2-10-11(5-9)22-14(16-10)17-12(20)7-18-4-3-15-6-13(18)21/h1-2,5,8,15H,3-4,6-7H2,(H,16,17,20)
InChIKeyNECDUFIEQNRKMY-UHFFFAOYSA-N
XLogP0.48
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.36
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

N-(6-chloro-1,3-benzothiazol-2-yl)-2-piperazin-1-ylacetamide
CID 43130620
2-[4,5-dihydro-1H-imidazol-2-yl(methyl)amino]-N-(6-formyl-1,3-benzothiazol-2-yl)acetamide
CID 174151562
N-(6-chloro-1,3-benzothiazol-2-yl)-2-(2,5-dioxoimidazolidin-1-yl)acetamide
CID 110686818
N-(6-chloro-1,3-benzothiazol-2-yl)-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide
CID 110686662
N-(1,3-benzothiazol-2-yl)-2-(4-methylpiperazin-1-yl)acetamide;1-methylpiperazine
CID 160746986
3-(2,5-dioxopyrrolidin-1-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide
CID 18126296
N-(6-fluoro-1,3-benzothiazol-2-yl)-2-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
CID 18854163
2-(4-aminopiperidin-1-yl)-N-(6-chloro-1,3-benzothiazol-2-yl)acetamide
CID 79322232
N-(6-fluoro-1,3-benzothiazol-2-yl)-2-(4-hydroxypiperidin-1-yl)acetamide
CID 110881885
2-(azepan-1-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide
CID 650783
N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-(2,5-dioxopyrrolidin-1-yl)acetamide
CID 7524874
2-(4-phenylpiperazin-1-yl)-N-[2-[[2-(4-phenylpiperazin-1-yl)acetyl]amino]-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]acetamide
CID 15180013

Frequently Asked Questions

What is the IUPAC name of N-(6-formyl-1,3-benzothiazol-2-yl)-2-(2-oxopiperazin-1-yl)acetamide?
The IUPAC name of N-(6-formyl-1,3-benzothiazol-2-yl)-2-(2-oxopiperazin-1-yl)acetamide (CID 174151523) is N-(6-formyl-1,3-benzothiazol-2-yl)-2-(2-oxopiperazin-1-yl)acetamide.
What is the SMILES notation for N-(6-formyl-1,3-benzothiazol-2-yl)-2-(2-oxopiperazin-1-yl)acetamide?
The canonical SMILES for N-(6-formyl-1,3-benzothiazol-2-yl)-2-(2-oxopiperazin-1-yl)acetamide is O=Cc1ccc2nc(NC(=O)CN3CCNCC3=O)sc2c1.
What is the InChIKey of N-(6-formyl-1,3-benzothiazol-2-yl)-2-(2-oxopiperazin-1-yl)acetamide?
The InChIKey is NECDUFIEQNRKMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O3S/c19-8-9-1-2-10-11(5-9)22-14(16-10)17-12(20)7-18-4-3-15-6-13(18)21/h1-2,5,8,15H,3-4,6-7H2,(H,16,17,20).
What are the key properties of N-(6-formyl-1,3-benzothiazol-2-yl)-2-(2-oxopiperazin-1-yl)acetamide?
N-(6-formyl-1,3-benzothiazol-2-yl)-2-(2-oxopiperazin-1-yl)acetamide has a molecular weight of 318.36 g/mol, XLogP of 0.48, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-formyl-1,3-benzothiazol-2-yl)-2-(2-oxopiperazin-1-yl)acetamide is sourced from PubChem (CID 174151523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).