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

C29H39N7O2S — CID 10120038

IUPAC4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]-N-[(6-methyl-3-pyridinyl)methyl]piperazine-1-carbothioamide
SMILESCOc1cc2c(N3CCN(C(=S)NCc4ccc(C)nc4)CC3)ncnc2cc1OCCCN1CCCCC1
InChIInChI=1S/C29H39N7O2S/c1-22-7-8-23(19-30-22)20-31-29(39)36-14-12-35(13-15-36)28-24-17-26(37-2)27(18-25(24)32-21-33-28)38-16-6-11-34-9-4-3-5-10-34/h7-8,17-19,21H,3-6,9-16,20H2,1-2H3,(H,31,39)
InChIKeyBGFKWWVJYJAFCM-UHFFFAOYSA-N
MW549.75 g/mol
LogP3.79
Rot. Bonds9

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

4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]-N-[(6-methyl-3-pyridinyl)methyl]piperazine-1-carbothioamide (PubChem CID 10120038) has the molecular formula C29H39N7O2S and a molecular weight of 549.75 g/mol. Its IUPAC name is 4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]-N-[(6-methyl-3-pyridinyl)methyl]piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]-N-[(6-methyl-3-pyridinyl)methyl]piperazine-1-carbothioamide
PubChem CID10120038
Molecular FormulaC29H39N7O2S
Molecular Weight549.75 g/mol
Exact Mass549.29
IUPAC Name4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]-N-[(6-methyl-3-pyridinyl)methyl]piperazine-1-carbothioamide
SMILESCOc1cc2c(N3CCN(C(=S)NCc4ccc(C)nc4)CC3)ncnc2cc1OCCCN1CCCCC1
InChIInChI=1S/C29H39N7O2S/c1-22-7-8-23(19-30-22)20-31-29(39)36-14-12-35(13-15-36)28-24-17-26(37-2)27(18-25(24)32-21-33-28)38-16-6-11-34-9-4-3-5-10-34/h7-8,17-19,21H,3-6,9-16,20H2,1-2H3,(H,31,39)
InChIKeyBGFKWWVJYJAFCM-UHFFFAOYSA-N
XLogP3.79
TPSA78.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.75
LogP ≤ 53.79
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-methyl-3-pyridinyl)methyl]piperazine-1-carbothioamide?
The IUPAC name of 4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]-N-[(6-methyl-3-pyridinyl)methyl]piperazine-1-carbothioamide (CID 10120038) is 4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]-N-[(6-methyl-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-methyl-3-pyridinyl)methyl]piperazine-1-carbothioamide?
The canonical SMILES for 4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]-N-[(6-methyl-3-pyridinyl)methyl]piperazine-1-carbothioamide is COc1cc2c(N3CCN(C(=S)NCc4ccc(C)nc4)CC3)ncnc2cc1OCCCN1CCCCC1.
What is the InChIKey of 4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]-N-[(6-methyl-3-pyridinyl)methyl]piperazine-1-carbothioamide?
The InChIKey is BGFKWWVJYJAFCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N7O2S/c1-22-7-8-23(19-30-22)20-31-29(39)36-14-12-35(13-15-36)28-24-17-26(37-2)27(18-25(24)32-21-33-28)38-16-6-11-34-9-4-3-5-10-34/h7-8,17-19,21H,3-6,9-16,20H2,1-2H3,(H,31,39).
What are the key properties of 4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]-N-[(6-methyl-3-pyridinyl)methyl]piperazine-1-carbothioamide?
4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]-N-[(6-methyl-3-pyridinyl)methyl]piperazine-1-carbothioamide has a molecular weight of 549.75 g/mol, XLogP of 3.79, 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-[(6-methyl-3-pyridinyl)methyl]piperazine-1-carbothioamide is sourced from PubChem (CID 10120038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).