4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]-N-[(5-methylpyrazin-2-yl)methyl]piperazine-1-carbothioamide

C28H38N8O2S — CID 10187537

IUPAC4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]-N-[(5-methylpyrazin-2-yl)methyl]piperazine-1-carbothioamide
SMILESCOc1cc2c(N3CCN(C(=S)NCc4cnc(C)cn4)CC3)ncnc2cc1OCCCN1CCCCC1
InChIInChI=1S/C28H38N8O2S/c1-21-17-30-22(18-29-21)19-31-28(39)36-12-10-35(11-13-36)27-23-15-25(37-2)26(16-24(23)32-20-33-27)38-14-6-9-34-7-4-3-5-8-34/h15-18,20H,3-14,19H2,1-2H3,(H,31,39)
InChIKeyMBMKNEGOAUNGDW-UHFFFAOYSA-N
MW550.73 g/mol
LogP3.19
Rot. Bonds9

About 4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]-N-[(5-methylpyrazin-2-yl)methyl]piperazine-1-carbothioamide

4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]-N-[(5-methylpyrazin-2-yl)methyl]piperazine-1-carbothioamide (PubChem CID 10187537) has the molecular formula C28H38N8O2S and a molecular weight of 550.73 g/mol. Its IUPAC name is 4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]-N-[(5-methylpyrazin-2-yl)methyl]piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]-N-[(5-methylpyrazin-2-yl)methyl]piperazine-1-carbothioamide
PubChem CID10187537
Molecular FormulaC28H38N8O2S
Molecular Weight550.73 g/mol
Exact Mass550.28
IUPAC Name4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]-N-[(5-methylpyrazin-2-yl)methyl]piperazine-1-carbothioamide
SMILESCOc1cc2c(N3CCN(C(=S)NCc4cnc(C)cn4)CC3)ncnc2cc1OCCCN1CCCCC1
InChIInChI=1S/C28H38N8O2S/c1-21-17-30-22(18-29-21)19-31-28(39)36-12-10-35(11-13-36)27-23-15-25(37-2)26(16-24(23)32-20-33-27)38-14-6-9-34-7-4-3-5-8-34/h15-18,20H,3-14,19H2,1-2H3,(H,31,39)
InChIKeyMBMKNEGOAUNGDW-UHFFFAOYSA-N
XLogP3.19
TPSA91.77 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.73
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]-N-[(5-methylpyrazin-2-yl)methyl]piperazine-1-carbothioamide?
The IUPAC name of 4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]-N-[(5-methylpyrazin-2-yl)methyl]piperazine-1-carbothioamide (CID 10187537) is 4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]-N-[(5-methylpyrazin-2-yl)methyl]piperazine-1-carbothioamide.
What is the SMILES notation for 4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]-N-[(5-methylpyrazin-2-yl)methyl]piperazine-1-carbothioamide?
The canonical SMILES for 4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]-N-[(5-methylpyrazin-2-yl)methyl]piperazine-1-carbothioamide is COc1cc2c(N3CCN(C(=S)NCc4cnc(C)cn4)CC3)ncnc2cc1OCCCN1CCCCC1.
What is the InChIKey of 4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]-N-[(5-methylpyrazin-2-yl)methyl]piperazine-1-carbothioamide?
The InChIKey is MBMKNEGOAUNGDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N8O2S/c1-21-17-30-22(18-29-21)19-31-28(39)36-12-10-35(11-13-36)27-23-15-25(37-2)26(16-24(23)32-20-33-27)38-14-6-9-34-7-4-3-5-8-34/h15-18,20H,3-14,19H2,1-2H3,(H,31,39).
What are the key properties of 4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]-N-[(5-methylpyrazin-2-yl)methyl]piperazine-1-carbothioamide?
4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]-N-[(5-methylpyrazin-2-yl)methyl]piperazine-1-carbothioamide has a molecular weight of 550.73 g/mol, XLogP of 3.19, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]-N-[(5-methylpyrazin-2-yl)methyl]piperazine-1-carbothioamide is sourced from PubChem (CID 10187537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).