4-[6-(morpholine-4-carbonyl)pyridazin-3-yl]-2-propan-2-yl-N-quinolin-5-ylpiperazine-1-carbothioamide

C26H31N7O2S — CID 87745177

IUPAC4-[6-(morpholine-4-carbonyl)pyridazin-3-yl]-2-propan-2-yl-N-quinolin-5-ylpiperazine-1-carbothioamide
SMILESCC(C)C1CN(c2ccc(C(=O)N3CCOCC3)nn2)CCN1C(=S)Nc1cccc2ncccc12
InChIInChI=1S/C26H31N7O2S/c1-18(2)23-17-32(24-9-8-22(29-30-24)25(34)31-13-15-35-16-14-31)11-12-33(23)26(36)28-21-7-3-6-20-19(21)5-4-10-27-20/h3-10,18,23H,11-17H2,1-2H3,(H,28,36)
InChIKeyZUTFAGCBDQWRIJ-UHFFFAOYSA-N
MW505.65 g/mol
LogP3.04
Rot. Bonds4

About 4-[6-(morpholine-4-carbonyl)pyridazin-3-yl]-2-propan-2-yl-N-quinolin-5-ylpiperazine-1-carbothioamide

4-[6-(morpholine-4-carbonyl)pyridazin-3-yl]-2-propan-2-yl-N-quinolin-5-ylpiperazine-1-carbothioamide (PubChem CID 87745177) has the molecular formula C26H31N7O2S and a molecular weight of 505.65 g/mol. Its IUPAC name is 4-[6-(morpholine-4-carbonyl)pyridazin-3-yl]-2-propan-2-yl-N-quinolin-5-ylpiperazine-1-carbothioamide.

Molecular Properties

Compound Name4-[6-(morpholine-4-carbonyl)pyridazin-3-yl]-2-propan-2-yl-N-quinolin-5-ylpiperazine-1-carbothioamide
PubChem CID87745177
Molecular FormulaC26H31N7O2S
Molecular Weight505.65 g/mol
Exact Mass505.23
IUPAC Name4-[6-(morpholine-4-carbonyl)pyridazin-3-yl]-2-propan-2-yl-N-quinolin-5-ylpiperazine-1-carbothioamide
SMILESCC(C)C1CN(c2ccc(C(=O)N3CCOCC3)nn2)CCN1C(=S)Nc1cccc2ncccc12
InChIInChI=1S/C26H31N7O2S/c1-18(2)23-17-32(24-9-8-22(29-30-24)25(34)31-13-15-35-16-14-31)11-12-33(23)26(36)28-21-7-3-6-20-19(21)5-4-10-27-20/h3-10,18,23H,11-17H2,1-2H3,(H,28,36)
InChIKeyZUTFAGCBDQWRIJ-UHFFFAOYSA-N
XLogP3.04
TPSA86.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.65
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(morpholine-4-carbonyl)pyridazin-3-yl]-2-propan-2-yl-N-quinolin-5-ylpiperazine-1-carbothioamide?
The IUPAC name of 4-[6-(morpholine-4-carbonyl)pyridazin-3-yl]-2-propan-2-yl-N-quinolin-5-ylpiperazine-1-carbothioamide (CID 87745177) is 4-[6-(morpholine-4-carbonyl)pyridazin-3-yl]-2-propan-2-yl-N-quinolin-5-ylpiperazine-1-carbothioamide.
What is the SMILES notation for 4-[6-(morpholine-4-carbonyl)pyridazin-3-yl]-2-propan-2-yl-N-quinolin-5-ylpiperazine-1-carbothioamide?
The canonical SMILES for 4-[6-(morpholine-4-carbonyl)pyridazin-3-yl]-2-propan-2-yl-N-quinolin-5-ylpiperazine-1-carbothioamide is CC(C)C1CN(c2ccc(C(=O)N3CCOCC3)nn2)CCN1C(=S)Nc1cccc2ncccc12.
What is the InChIKey of 4-[6-(morpholine-4-carbonyl)pyridazin-3-yl]-2-propan-2-yl-N-quinolin-5-ylpiperazine-1-carbothioamide?
The InChIKey is ZUTFAGCBDQWRIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N7O2S/c1-18(2)23-17-32(24-9-8-22(29-30-24)25(34)31-13-15-35-16-14-31)11-12-33(23)26(36)28-21-7-3-6-20-19(21)5-4-10-27-20/h3-10,18,23H,11-17H2,1-2H3,(H,28,36).
What are the key properties of 4-[6-(morpholine-4-carbonyl)pyridazin-3-yl]-2-propan-2-yl-N-quinolin-5-ylpiperazine-1-carbothioamide?
4-[6-(morpholine-4-carbonyl)pyridazin-3-yl]-2-propan-2-yl-N-quinolin-5-ylpiperazine-1-carbothioamide has a molecular weight of 505.65 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(morpholine-4-carbonyl)pyridazin-3-yl]-2-propan-2-yl-N-quinolin-5-ylpiperazine-1-carbothioamide is sourced from PubChem (CID 87745177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).