[2-[[2-(4-ethylpiperazin-1-yl)acetyl]amino]-5-fluoro-1,3-benzothiazol-6-yl] thiocyanate

C16H18FN5OS2 — CID 88539505

IUPAC[2-[[2-(4-ethylpiperazin-1-yl)acetyl]amino]-5-fluoro-1,3-benzothiazol-6-yl] thiocyanate
SMILESCCN1CCN(CC(=O)Nc2nc3cc(F)c(SC#N)cc3s2)CC1
InChIInChI=1S/C16H18FN5OS2/c1-2-21-3-5-22(6-4-21)9-15(23)20-16-19-12-7-11(17)13(24-10-18)8-14(12)25-16/h7-8H,2-6,9H2,1H3,(H,19,20,23)
InChIKeyOCZGRVGDDTVDHD-UHFFFAOYSA-N
MW379.49 g/mol
LogP2.58
Rot. Bonds5

About [2-[[2-(4-ethylpiperazin-1-yl)acetyl]amino]-5-fluoro-1,3-benzothiazol-6-yl] thiocyanate

[2-[[2-(4-ethylpiperazin-1-yl)acetyl]amino]-5-fluoro-1,3-benzothiazol-6-yl] thiocyanate (PubChem CID 88539505) has the molecular formula C16H18FN5OS2 and a molecular weight of 379.49 g/mol. Its IUPAC name is [2-[[2-(4-ethylpiperazin-1-yl)acetyl]amino]-5-fluoro-1,3-benzothiazol-6-yl] thiocyanate.

Molecular Properties

Compound Name[2-[[2-(4-ethylpiperazin-1-yl)acetyl]amino]-5-fluoro-1,3-benzothiazol-6-yl] thiocyanate
PubChem CID88539505
Molecular FormulaC16H18FN5OS2
Molecular Weight379.49 g/mol
Exact Mass379.09
IUPAC Name[2-[[2-(4-ethylpiperazin-1-yl)acetyl]amino]-5-fluoro-1,3-benzothiazol-6-yl] thiocyanate
SMILESCCN1CCN(CC(=O)Nc2nc3cc(F)c(SC#N)cc3s2)CC1
InChIInChI=1S/C16H18FN5OS2/c1-2-21-3-5-22(6-4-21)9-15(23)20-16-19-12-7-11(17)13(24-10-18)8-14(12)25-16/h7-8H,2-6,9H2,1H3,(H,19,20,23)
InChIKeyOCZGRVGDDTVDHD-UHFFFAOYSA-N
XLogP2.58
TPSA72.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.49
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Analyze [2-[[2-(4-ethylpiperazin-1-yl)acetyl]amino]-5-fluoro-1,3-benzothiazol-6-yl] thiocyanate with MolForge

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

Launch Full Analysis

Related Compounds

tert-butyl N-(5-fluoro-6-thiocyanato-1,3-benzothiazol-2-yl)carbamate
CID 86667225
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
2-(4-benzylpiperazin-1-yl)-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)acetamide
CID 30863551
N-(6-fluoro-1,3-benzothiazol-2-yl)-2-(4-hydroxypiperidin-1-yl)acetamide
CID 110881885
(2R)-2-(4-ethylpiperazin-1-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)propanamide
CID 95908915
N-[4-chloro-5-[[2-[[2-(4-ethylpiperazin-1-yl)acetyl]amino]-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]-2-fluorophenyl]-3-(2-cyanopropan-2-yl)benzamide
CID 59506915
N-[6-[(6-cyclobutyloxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]-5-fluoro-1,3-benzothiazol-2-yl]-2-(4-cyclopropylpiperazin-1-yl)acetamide
CID 87564035
N-(6-fluoro-1,3-benzothiazol-2-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]acetamide
CID 54466738
N-[6-[[6-(3,5-difluorophenoxy)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]-2-(4-ethylpiperazin-1-yl)acetamide
CID 142710845
N-(1,3-benzothiazol-2-yl)-2-piperidin-1-ylacetamide
CID 788494
N-(6-chloro-1,3-benzothiazol-2-yl)-2-piperazin-1-ylacetamide
CID 43130620
2-(2,6-dimethyl-4-oxo-1-pyridinyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide
CID 108806521

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(4-ethylpiperazin-1-yl)acetyl]amino]-5-fluoro-1,3-benzothiazol-6-yl] thiocyanate?
The IUPAC name of [2-[[2-(4-ethylpiperazin-1-yl)acetyl]amino]-5-fluoro-1,3-benzothiazol-6-yl] thiocyanate (CID 88539505) is [2-[[2-(4-ethylpiperazin-1-yl)acetyl]amino]-5-fluoro-1,3-benzothiazol-6-yl] thiocyanate.
What is the SMILES notation for [2-[[2-(4-ethylpiperazin-1-yl)acetyl]amino]-5-fluoro-1,3-benzothiazol-6-yl] thiocyanate?
The canonical SMILES for [2-[[2-(4-ethylpiperazin-1-yl)acetyl]amino]-5-fluoro-1,3-benzothiazol-6-yl] thiocyanate is CCN1CCN(CC(=O)Nc2nc3cc(F)c(SC#N)cc3s2)CC1.
What is the InChIKey of [2-[[2-(4-ethylpiperazin-1-yl)acetyl]amino]-5-fluoro-1,3-benzothiazol-6-yl] thiocyanate?
The InChIKey is OCZGRVGDDTVDHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN5OS2/c1-2-21-3-5-22(6-4-21)9-15(23)20-16-19-12-7-11(17)13(24-10-18)8-14(12)25-16/h7-8H,2-6,9H2,1H3,(H,19,20,23).
What are the key properties of [2-[[2-(4-ethylpiperazin-1-yl)acetyl]amino]-5-fluoro-1,3-benzothiazol-6-yl] thiocyanate?
[2-[[2-(4-ethylpiperazin-1-yl)acetyl]amino]-5-fluoro-1,3-benzothiazol-6-yl] thiocyanate has a molecular weight of 379.49 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(4-ethylpiperazin-1-yl)acetyl]amino]-5-fluoro-1,3-benzothiazol-6-yl] thiocyanate is sourced from PubChem (CID 88539505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).