2-propan-2-yl-4-(6-pyridin-4-ylpyridazin-3-yl)-N-quinolin-5-ylpiperazine-1-carbothioamide

C26H27N7S — CID 59689697

IUPAC2-propan-2-yl-4-(6-pyridin-4-ylpyridazin-3-yl)-N-quinolin-5-ylpiperazine-1-carbothioamide
SMILESCC(C)C1CN(c2ccc(-c3ccncc3)nn2)CCN1C(=S)Nc1cccc2ncccc12
InChIInChI=1S/C26H27N7S/c1-18(2)24-17-32(25-9-8-21(30-31-25)19-10-13-27-14-11-19)15-16-33(24)26(34)29-23-7-3-6-22-20(23)5-4-12-28-22/h3-14,18,24H,15-17H2,1-2H3,(H,29,34)
InChIKeyUCALUORHPZPLPO-UHFFFAOYSA-N
MW469.62 g/mol
LogP4.63
Rot. Bonds4

About 2-propan-2-yl-4-(6-pyridin-4-ylpyridazin-3-yl)-N-quinolin-5-ylpiperazine-1-carbothioamide

2-propan-2-yl-4-(6-pyridin-4-ylpyridazin-3-yl)-N-quinolin-5-ylpiperazine-1-carbothioamide (PubChem CID 59689697) has the molecular formula C26H27N7S and a molecular weight of 469.62 g/mol. Its IUPAC name is 2-propan-2-yl-4-(6-pyridin-4-ylpyridazin-3-yl)-N-quinolin-5-ylpiperazine-1-carbothioamide.

Molecular Properties

Compound Name2-propan-2-yl-4-(6-pyridin-4-ylpyridazin-3-yl)-N-quinolin-5-ylpiperazine-1-carbothioamide
PubChem CID59689697
Molecular FormulaC26H27N7S
Molecular Weight469.62 g/mol
Exact Mass469.20
IUPAC Name2-propan-2-yl-4-(6-pyridin-4-ylpyridazin-3-yl)-N-quinolin-5-ylpiperazine-1-carbothioamide
SMILESCC(C)C1CN(c2ccc(-c3ccncc3)nn2)CCN1C(=S)Nc1cccc2ncccc12
InChIInChI=1S/C26H27N7S/c1-18(2)24-17-32(25-9-8-21(30-31-25)19-10-13-27-14-11-19)15-16-33(24)26(34)29-23-7-3-6-22-20(23)5-4-12-28-22/h3-14,18,24H,15-17H2,1-2H3,(H,29,34)
InChIKeyUCALUORHPZPLPO-UHFFFAOYSA-N
XLogP4.63
TPSA70.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.62
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-propan-2-yl-4-(6-pyridin-4-ylpyridazin-3-yl)-N-quinolin-5-ylpiperazine-1-carbothioamide 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

2-propan-2-yl-4-[6-(propan-2-ylamino)pyridazin-3-yl]-N-quinolin-5-ylpiperazine-1-carbothioamide
CID 86619343
2-propan-2-yl-N-quinolin-5-yl-4-(6-quinolin-5-ylpyridazin-3-yl)piperazine-1-carbothioamide;bis(2,2,2-trifluoroacetic acid)
CID 158275832
4-(5-phenylpyrazin-2-yl)-2-propan-2-yl-N-quinolin-5-ylpiperazine-1-carbothioamide
CID 59690539
4-[6-(morpholine-4-carbonyl)pyridazin-3-yl]-2-propan-2-yl-N-quinolin-5-ylpiperazine-1-carbothioamide
CID 87745177
4-(6-amino-2-chloropyrimidin-4-yl)-2-propan-2-yl-N-quinolin-5-ylpiperazine-1-carbothioamide
CID 59690043
methyl 5-[3-propan-2-yl-4-(quinolin-5-ylcarbamothioyl)piperazin-1-yl]pyrazine-2-carboxylate
CID 59690270
4-(2-chlorothieno[3,2-d]pyrimidin-4-yl)-2-propan-2-yl-N-quinolin-5-ylpiperazine-1-carbothioamide
CID 59690179
acetic acid;4-[6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-2-propan-2-yl-N-quinolin-5-ylpiperazine-1-carbothioamide
CID 158410224
N-(4-chlorocyclohexa-1,5-dien-1-yl)-3-propan-2-yl-4-(quinolin-5-ylcarbamothioyl)piperazine-1-carboxamide
CID 143604518
4-(6-bromopyridazin-3-yl)-N-cyano-2-propan-2-yl-N'-quinolin-5-ylpiperazine-1-carboximidamide
CID 59689714
2-(6-oxo-3-pyridin-4-ylpyridazin-1-yl)-N-quinolin-5-ylpropanamide
CID 121101297
N-cyano-4-[6-(1-methylpyrazol-4-yl)pyrazin-2-yl]-2-propan-2-yl-N'-quinolin-5-ylpiperazine-1-carboximidamide
CID 59690135

Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yl-4-(6-pyridin-4-ylpyridazin-3-yl)-N-quinolin-5-ylpiperazine-1-carbothioamide?
The IUPAC name of 2-propan-2-yl-4-(6-pyridin-4-ylpyridazin-3-yl)-N-quinolin-5-ylpiperazine-1-carbothioamide (CID 59689697) is 2-propan-2-yl-4-(6-pyridin-4-ylpyridazin-3-yl)-N-quinolin-5-ylpiperazine-1-carbothioamide.
What is the SMILES notation for 2-propan-2-yl-4-(6-pyridin-4-ylpyridazin-3-yl)-N-quinolin-5-ylpiperazine-1-carbothioamide?
The canonical SMILES for 2-propan-2-yl-4-(6-pyridin-4-ylpyridazin-3-yl)-N-quinolin-5-ylpiperazine-1-carbothioamide is CC(C)C1CN(c2ccc(-c3ccncc3)nn2)CCN1C(=S)Nc1cccc2ncccc12.
What is the InChIKey of 2-propan-2-yl-4-(6-pyridin-4-ylpyridazin-3-yl)-N-quinolin-5-ylpiperazine-1-carbothioamide?
The InChIKey is UCALUORHPZPLPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N7S/c1-18(2)24-17-32(25-9-8-21(30-31-25)19-10-13-27-14-11-19)15-16-33(24)26(34)29-23-7-3-6-22-20(23)5-4-12-28-22/h3-14,18,24H,15-17H2,1-2H3,(H,29,34).
What are the key properties of 2-propan-2-yl-4-(6-pyridin-4-ylpyridazin-3-yl)-N-quinolin-5-ylpiperazine-1-carbothioamide?
2-propan-2-yl-4-(6-pyridin-4-ylpyridazin-3-yl)-N-quinolin-5-ylpiperazine-1-carbothioamide has a molecular weight of 469.62 g/mol, XLogP of 4.63, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yl-4-(6-pyridin-4-ylpyridazin-3-yl)-N-quinolin-5-ylpiperazine-1-carbothioamide is sourced from PubChem (CID 59689697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).