6-[(E)-3-(2-methylidenehydrazinyl)but-2-en-2-yl]-N-[4-(4-methylpiperazin-1-yl)-2-pyridinyl]-1,3-benzothiazol-2-amine

C22H27N7S — CID 135295283

IUPAC6-[(E)-3-(2-methylidenehydrazinyl)but-2-en-2-yl]-N-[4-(4-methylpiperazin-1-yl)-2-pyridinyl]-1,3-benzothiazol-2-amine
SMILESC=NN/C(C)=C(\C)c1ccc2nc(Nc3cc(N4CCN(C)CC4)ccn3)sc2c1
InChIInChI=1S/C22H27N7S/c1-15(16(2)27-23-3)17-5-6-19-20(13-17)30-22(25-19)26-21-14-18(7-8-24-21)29-11-9-28(4)10-12-29/h5-8,13-14,27H,3,9-12H2,1-2,4H3,(H,24,25,26)/b16-15+
InChIKeyJSTDTXASIBLLNU-FOCLMDBBSA-N
MW421.57 g/mol
LogP4.14
Rot. Bonds6

About 6-[(E)-3-(2-methylidenehydrazinyl)but-2-en-2-yl]-N-[4-(4-methylpiperazin-1-yl)-2-pyridinyl]-1,3-benzothiazol-2-amine

6-[(E)-3-(2-methylidenehydrazinyl)but-2-en-2-yl]-N-[4-(4-methylpiperazin-1-yl)-2-pyridinyl]-1,3-benzothiazol-2-amine (PubChem CID 135295283) has the molecular formula C22H27N7S and a molecular weight of 421.57 g/mol. Its IUPAC name is 6-[(E)-3-(2-methylidenehydrazinyl)but-2-en-2-yl]-N-[4-(4-methylpiperazin-1-yl)-2-pyridinyl]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name6-[(E)-3-(2-methylidenehydrazinyl)but-2-en-2-yl]-N-[4-(4-methylpiperazin-1-yl)-2-pyridinyl]-1,3-benzothiazol-2-amine
PubChem CID135295283
Molecular FormulaC22H27N7S
Molecular Weight421.57 g/mol
Exact Mass421.20
IUPAC Name6-[(E)-3-(2-methylidenehydrazinyl)but-2-en-2-yl]-N-[4-(4-methylpiperazin-1-yl)-2-pyridinyl]-1,3-benzothiazol-2-amine
SMILESC=NN/C(C)=C(\C)c1ccc2nc(Nc3cc(N4CCN(C)CC4)ccn3)sc2c1
InChIInChI=1S/C22H27N7S/c1-15(16(2)27-23-3)17-5-6-19-20(13-17)30-22(25-19)26-21-14-18(7-8-24-21)29-11-9-28(4)10-12-29/h5-8,13-14,27H,3,9-12H2,1-2,4H3,(H,24,25,26)/b16-15+
InChIKeyJSTDTXASIBLLNU-FOCLMDBBSA-N
XLogP4.14
TPSA68.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.57
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 6-[(E)-3-(2-methylidenehydrazinyl)but-2-en-2-yl]-N-[4-(4-methylpiperazin-1-yl)-2-pyridinyl]-1,3-benzothiazol-2-amine 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

6-bromo-N-[4-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-1,3-benzothiazol-2-amine
CID 90121792
N-[4-(4-methylpiperazin-1-yl)-2-pyridinyl]-5-(2-phenyl-4-pyridinyl)-1,3-thiazol-2-amine
CID 24831962
N-[4-(4-methylpiperazin-1-yl)-2-pyridinyl]-5-quinolin-4-yl-1,3-thiazol-2-amine
CID 24831466
6-(5-methyl-1H-pyrazol-4-yl)-N-[4-(4-methylsulfinylpiperazin-1-yl)-2-pyridinyl]-1,3-benzothiazol-2-amine
CID 134422602
2-[4-[2-[[4-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]phenyl]acetonitrile
CID 24831621
2-methoxy-1-[4-[2-[[6-(5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazol-2-yl]amino]-4-pyridinyl]-1,4-diazepan-1-yl]ethanone
CID 134422757
1-[2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl]ethanone
CID 141421140
2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]pyridine-4-carboxylic acid
CID 29277301
2-[[4-(1-pyrrolidin-1-ylethenyl)-2-pyridinyl]amino]-1,3-benzothiazole-6-carbonitrile
CID 167017639
N-[4-(4-methylsulfinylpiperazin-1-yl)-2-pyridinyl]-5-pyridin-4-yl-[1,3]thiazolo[5,4-b]pyridin-2-amine
CID 134422625
6-methyl-N-pyridin-2-yl-1,3-benzothiazol-2-amine
CID 132581595
5-pyridin-4-yl-N-[4-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]-2-pyridinyl]-[1,3]thiazolo[5,4-b]pyridin-2-amine
CID 87944732

Frequently Asked Questions

What is the IUPAC name of 6-[(E)-3-(2-methylidenehydrazinyl)but-2-en-2-yl]-N-[4-(4-methylpiperazin-1-yl)-2-pyridinyl]-1,3-benzothiazol-2-amine?
The IUPAC name of 6-[(E)-3-(2-methylidenehydrazinyl)but-2-en-2-yl]-N-[4-(4-methylpiperazin-1-yl)-2-pyridinyl]-1,3-benzothiazol-2-amine (CID 135295283) is 6-[(E)-3-(2-methylidenehydrazinyl)but-2-en-2-yl]-N-[4-(4-methylpiperazin-1-yl)-2-pyridinyl]-1,3-benzothiazol-2-amine.
What is the SMILES notation for 6-[(E)-3-(2-methylidenehydrazinyl)but-2-en-2-yl]-N-[4-(4-methylpiperazin-1-yl)-2-pyridinyl]-1,3-benzothiazol-2-amine?
The canonical SMILES for 6-[(E)-3-(2-methylidenehydrazinyl)but-2-en-2-yl]-N-[4-(4-methylpiperazin-1-yl)-2-pyridinyl]-1,3-benzothiazol-2-amine is C=NN/C(C)=C(\C)c1ccc2nc(Nc3cc(N4CCN(C)CC4)ccn3)sc2c1.
What is the InChIKey of 6-[(E)-3-(2-methylidenehydrazinyl)but-2-en-2-yl]-N-[4-(4-methylpiperazin-1-yl)-2-pyridinyl]-1,3-benzothiazol-2-amine?
The InChIKey is JSTDTXASIBLLNU-FOCLMDBBSA-N. The full InChI is InChI=1S/C22H27N7S/c1-15(16(2)27-23-3)17-5-6-19-20(13-17)30-22(25-19)26-21-14-18(7-8-24-21)29-11-9-28(4)10-12-29/h5-8,13-14,27H,3,9-12H2,1-2,4H3,(H,24,25,26)/b16-15+.
What are the key properties of 6-[(E)-3-(2-methylidenehydrazinyl)but-2-en-2-yl]-N-[4-(4-methylpiperazin-1-yl)-2-pyridinyl]-1,3-benzothiazol-2-amine?
6-[(E)-3-(2-methylidenehydrazinyl)but-2-en-2-yl]-N-[4-(4-methylpiperazin-1-yl)-2-pyridinyl]-1,3-benzothiazol-2-amine has a molecular weight of 421.57 g/mol, XLogP of 4.14, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-3-(2-methylidenehydrazinyl)but-2-en-2-yl]-N-[4-(4-methylpiperazin-1-yl)-2-pyridinyl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 135295283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).