4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]-N-[(6-phenyl-3-pyridinyl)methyl]piperazine-1-carbothioamide

C34H41N7O2S — CID 10189131

IUPAC4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]-N-[(6-phenyl-3-pyridinyl)methyl]piperazine-1-carbothioamide
SMILESCOc1cc2c(N3CCN(C(=S)NCc4ccc(-c5ccccc5)nc4)CC3)ncnc2cc1OCCCN1CCCCC1
InChIInChI=1S/C34H41N7O2S/c1-42-31-21-28-30(22-32(31)43-20-8-15-39-13-6-3-7-14-39)37-25-38-33(28)40-16-18-41(19-17-40)34(44)36-24-26-11-12-29(35-23-26)27-9-4-2-5-10-27/h2,4-5,9-12,21-23,25H,3,6-8,13-20,24H2,1H3,(H,36,44)
InChIKeyJJJVWWYLMZCIIA-UHFFFAOYSA-N
MW611.82 g/mol
LogP5.15
Rot. Bonds10

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

4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]-N-[(6-phenyl-3-pyridinyl)methyl]piperazine-1-carbothioamide (PubChem CID 10189131) has the molecular formula C34H41N7O2S and a molecular weight of 611.82 g/mol. Its IUPAC name is 4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]-N-[(6-phenyl-3-pyridinyl)methyl]piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]-N-[(6-phenyl-3-pyridinyl)methyl]piperazine-1-carbothioamide
PubChem CID10189131
Molecular FormulaC34H41N7O2S
Molecular Weight611.82 g/mol
Exact Mass611.30
IUPAC Name4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]-N-[(6-phenyl-3-pyridinyl)methyl]piperazine-1-carbothioamide
SMILESCOc1cc2c(N3CCN(C(=S)NCc4ccc(-c5ccccc5)nc4)CC3)ncnc2cc1OCCCN1CCCCC1
InChIInChI=1S/C34H41N7O2S/c1-42-31-21-28-30(22-32(31)43-20-8-15-39-13-6-3-7-14-39)37-25-38-33(28)40-16-18-41(19-17-40)34(44)36-24-26-11-12-29(35-23-26)27-9-4-2-5-10-27/h2,4-5,9-12,21-23,25H,3,6-8,13-20,24H2,1H3,(H,36,44)
InChIKeyJJJVWWYLMZCIIA-UHFFFAOYSA-N
XLogP5.15
TPSA78.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.82
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[(6-phenyl-3-pyridinyl)methyl]piperazine-1-carbothioamide?
The IUPAC name of 4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]-N-[(6-phenyl-3-pyridinyl)methyl]piperazine-1-carbothioamide (CID 10189131) is 4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]-N-[(6-phenyl-3-pyridinyl)methyl]piperazine-1-carbothioamide.
What is the SMILES notation for 4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]-N-[(6-phenyl-3-pyridinyl)methyl]piperazine-1-carbothioamide?
The canonical SMILES for 4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]-N-[(6-phenyl-3-pyridinyl)methyl]piperazine-1-carbothioamide is COc1cc2c(N3CCN(C(=S)NCc4ccc(-c5ccccc5)nc4)CC3)ncnc2cc1OCCCN1CCCCC1.
What is the InChIKey of 4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]-N-[(6-phenyl-3-pyridinyl)methyl]piperazine-1-carbothioamide?
The InChIKey is JJJVWWYLMZCIIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41N7O2S/c1-42-31-21-28-30(22-32(31)43-20-8-15-39-13-6-3-7-14-39)37-25-38-33(28)40-16-18-41(19-17-40)34(44)36-24-26-11-12-29(35-23-26)27-9-4-2-5-10-27/h2,4-5,9-12,21-23,25H,3,6-8,13-20,24H2,1H3,(H,36,44).
What are the key properties of 4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]-N-[(6-phenyl-3-pyridinyl)methyl]piperazine-1-carbothioamide?
4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]-N-[(6-phenyl-3-pyridinyl)methyl]piperazine-1-carbothioamide has a molecular weight of 611.82 g/mol, XLogP of 5.15, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]-N-[(6-phenyl-3-pyridinyl)methyl]piperazine-1-carbothioamide is sourced from PubChem (CID 10189131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).