4-[2-[1,3-benzothiazol-2-yl(methyl)amino]acetyl]piperazine-1-carbaldehyde

C15H18N4O2S — CID 90605476

IUPAC4-[2-[1,3-benzothiazol-2-yl(methyl)amino]acetyl]piperazine-1-carbaldehyde
SMILESCN(CC(=O)N1CCN(C=O)CC1)c1nc2ccccc2s1
InChIInChI=1S/C15H18N4O2S/c1-17(15-16-12-4-2-3-5-13(12)22-15)10-14(21)19-8-6-18(11-20)7-9-19/h2-5,11H,6-10H2,1H3
InChIKeyHGESUJUITGEBMG-UHFFFAOYSA-N
MW318.40 g/mol
LogP1.03
Rot. Bonds4

About 4-[2-[1,3-benzothiazol-2-yl(methyl)amino]acetyl]piperazine-1-carbaldehyde

4-[2-[1,3-benzothiazol-2-yl(methyl)amino]acetyl]piperazine-1-carbaldehyde (PubChem CID 90605476) has the molecular formula C15H18N4O2S and a molecular weight of 318.40 g/mol. Its IUPAC name is 4-[2-[1,3-benzothiazol-2-yl(methyl)amino]acetyl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[2-[1,3-benzothiazol-2-yl(methyl)amino]acetyl]piperazine-1-carbaldehyde
PubChem CID90605476
Molecular FormulaC15H18N4O2S
Molecular Weight318.40 g/mol
Exact Mass318.12
IUPAC Name4-[2-[1,3-benzothiazol-2-yl(methyl)amino]acetyl]piperazine-1-carbaldehyde
SMILESCN(CC(=O)N1CCN(C=O)CC1)c1nc2ccccc2s1
InChIInChI=1S/C15H18N4O2S/c1-17(15-16-12-4-2-3-5-13(12)22-15)10-14(21)19-8-6-18(11-20)7-9-19/h2-5,11H,6-10H2,1H3
InChIKeyHGESUJUITGEBMG-UHFFFAOYSA-N
XLogP1.03
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(4-acetylphenyl)piperazin-1-yl]-2-[1,3-benzothiazol-2-yl(methyl)amino]ethanone
CID 90605471
2-[1,3-benzothiazol-2-yl(methyl)amino]-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethanone
CID 90605487
2-[1,3-benzothiazol-2-yl(methyl)amino]-1-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 71790234
2-[(4-methoxy-1,3-benzothiazol-2-yl)-methylamino]-1-(4-phenylpiperazin-1-yl)ethanone
CID 90605544
1,7-bis[4-[1,3-benzothiazol-2-yl(methyl)amino]piperidin-1-yl]heptane-1,7-dione
CID 59031007
2-[1,3-benzothiazol-2-yl(methyl)amino]-N-methoxy-N-methylacetamide
CID 90605517
2-[(4-methoxy-1,3-benzothiazol-2-yl)-methylamino]-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethanone
CID 90605675
1-[4-(2-fluorophenyl)piperazin-1-yl]-2-[(4-methoxy-1,3-benzothiazol-2-yl)-methylamino]ethanone
CID 56765768
2-[1,3-benzothiazol-2-yl(methyl)amino]-N,N-dipropylacetamide
CID 90605326
1-(4-acetylpiperazin-1-yl)-3-(1,3-benzothiazol-2-yl)propan-1-one
CID 4780297
N-(4-acetamidophenyl)-2-[1,3-benzothiazol-2-yl(methyl)amino]acetamide
CID 90605410
2-[1,3-benzothiazol-2-yl(methyl)amino]-N-cyclohexylacetamide
CID 90605360

Frequently Asked Questions

What is the IUPAC name of 4-[2-[1,3-benzothiazol-2-yl(methyl)amino]acetyl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[2-[1,3-benzothiazol-2-yl(methyl)amino]acetyl]piperazine-1-carbaldehyde (CID 90605476) is 4-[2-[1,3-benzothiazol-2-yl(methyl)amino]acetyl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[2-[1,3-benzothiazol-2-yl(methyl)amino]acetyl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[2-[1,3-benzothiazol-2-yl(methyl)amino]acetyl]piperazine-1-carbaldehyde is CN(CC(=O)N1CCN(C=O)CC1)c1nc2ccccc2s1.
What is the InChIKey of 4-[2-[1,3-benzothiazol-2-yl(methyl)amino]acetyl]piperazine-1-carbaldehyde?
The InChIKey is HGESUJUITGEBMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O2S/c1-17(15-16-12-4-2-3-5-13(12)22-15)10-14(21)19-8-6-18(11-20)7-9-19/h2-5,11H,6-10H2,1H3.
What are the key properties of 4-[2-[1,3-benzothiazol-2-yl(methyl)amino]acetyl]piperazine-1-carbaldehyde?
4-[2-[1,3-benzothiazol-2-yl(methyl)amino]acetyl]piperazine-1-carbaldehyde has a molecular weight of 318.40 g/mol, XLogP of 1.03, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1,3-benzothiazol-2-yl(methyl)amino]acetyl]piperazine-1-carbaldehyde is sourced from PubChem (CID 90605476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).