4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]-N-(pyridin-3-ylmethyl)piperazine-1-carbothioamide

C28H37N7O2S — CID 10208916

IUPAC4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]-N-(pyridin-3-ylmethyl)piperazine-1-carbothioamide
SMILESCOc1cc2c(N3CCN(C(=S)NCc4cccnc4)CC3)ncnc2cc1OCCCN1CCCCC1
InChIInChI=1S/C28H37N7O2S/c1-36-25-17-23-24(18-26(25)37-16-6-11-33-9-3-2-4-10-33)31-21-32-27(23)34-12-14-35(15-13-34)28(38)30-20-22-7-5-8-29-19-22/h5,7-8,17-19,21H,2-4,6,9-16,20H2,1H3,(H,30,38)
InChIKeyKTICIQUAKHPVLB-UHFFFAOYSA-N
MW535.72 g/mol
LogP3.48
Rot. Bonds9

About 4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]-N-(pyridin-3-ylmethyl)piperazine-1-carbothioamide

4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]-N-(pyridin-3-ylmethyl)piperazine-1-carbothioamide (PubChem CID 10208916) has the molecular formula C28H37N7O2S and a molecular weight of 535.72 g/mol. Its IUPAC name is 4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]-N-(pyridin-3-ylmethyl)piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]-N-(pyridin-3-ylmethyl)piperazine-1-carbothioamide
PubChem CID10208916
Molecular FormulaC28H37N7O2S
Molecular Weight535.72 g/mol
Exact Mass535.27
IUPAC Name4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]-N-(pyridin-3-ylmethyl)piperazine-1-carbothioamide
SMILESCOc1cc2c(N3CCN(C(=S)NCc4cccnc4)CC3)ncnc2cc1OCCCN1CCCCC1
InChIInChI=1S/C28H37N7O2S/c1-36-25-17-23-24(18-26(25)37-16-6-11-33-9-3-2-4-10-33)31-21-32-27(23)34-12-14-35(15-13-34)28(38)30-20-22-7-5-8-29-19-22/h5,7-8,17-19,21H,2-4,6,9-16,20H2,1H3,(H,30,38)
InChIKeyKTICIQUAKHPVLB-UHFFFAOYSA-N
XLogP3.48
TPSA78.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.72
LogP ≤ 53.48
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-(pyridin-3-ylmethyl)piperazine-1-carbothioamide?
The IUPAC name of 4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]-N-(pyridin-3-ylmethyl)piperazine-1-carbothioamide (CID 10208916) is 4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]-N-(pyridin-3-ylmethyl)piperazine-1-carbothioamide.
What is the SMILES notation for 4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]-N-(pyridin-3-ylmethyl)piperazine-1-carbothioamide?
The canonical SMILES for 4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]-N-(pyridin-3-ylmethyl)piperazine-1-carbothioamide is COc1cc2c(N3CCN(C(=S)NCc4cccnc4)CC3)ncnc2cc1OCCCN1CCCCC1.
What is the InChIKey of 4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]-N-(pyridin-3-ylmethyl)piperazine-1-carbothioamide?
The InChIKey is KTICIQUAKHPVLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N7O2S/c1-36-25-17-23-24(18-26(25)37-16-6-11-33-9-3-2-4-10-33)31-21-32-27(23)34-12-14-35(15-13-34)28(38)30-20-22-7-5-8-29-19-22/h5,7-8,17-19,21H,2-4,6,9-16,20H2,1H3,(H,30,38).
What are the key properties of 4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]-N-(pyridin-3-ylmethyl)piperazine-1-carbothioamide?
4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]-N-(pyridin-3-ylmethyl)piperazine-1-carbothioamide has a molecular weight of 535.72 g/mol, XLogP of 3.48, 9 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-(pyridin-3-ylmethyl)piperazine-1-carbothioamide is sourced from PubChem (CID 10208916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).