4-[6-methoxy-7-(2-piperidin-1-ylethoxy)quinazolin-4-yl]-N-[(4-pyridin-4-ylphenyl)methyl]piperazine-1-carbothioamide

C33H39N7O2S — CID 10188863

IUPAC4-[6-methoxy-7-(2-piperidin-1-ylethoxy)quinazolin-4-yl]-N-[(4-pyridin-4-ylphenyl)methyl]piperazine-1-carbothioamide
SMILESCOc1cc2c(N3CCN(C(=S)NCc4ccc(-c5ccncc5)cc4)CC3)ncnc2cc1OCCN1CCCCC1
InChIInChI=1S/C33H39N7O2S/c1-41-30-21-28-29(22-31(30)42-20-19-38-13-3-2-4-14-38)36-24-37-32(28)39-15-17-40(18-16-39)33(43)35-23-25-5-7-26(8-6-25)27-9-11-34-12-10-27/h5-12,21-22,24H,2-4,13-20,23H2,1H3,(H,35,43)
InChIKeyAKXNJHZVODKEML-UHFFFAOYSA-N
MW597.79 g/mol
LogP4.76
Rot. Bonds9

About 4-[6-methoxy-7-(2-piperidin-1-ylethoxy)quinazolin-4-yl]-N-[(4-pyridin-4-ylphenyl)methyl]piperazine-1-carbothioamide

4-[6-methoxy-7-(2-piperidin-1-ylethoxy)quinazolin-4-yl]-N-[(4-pyridin-4-ylphenyl)methyl]piperazine-1-carbothioamide (PubChem CID 10188863) has the molecular formula C33H39N7O2S and a molecular weight of 597.79 g/mol. Its IUPAC name is 4-[6-methoxy-7-(2-piperidin-1-ylethoxy)quinazolin-4-yl]-N-[(4-pyridin-4-ylphenyl)methyl]piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-[6-methoxy-7-(2-piperidin-1-ylethoxy)quinazolin-4-yl]-N-[(4-pyridin-4-ylphenyl)methyl]piperazine-1-carbothioamide
PubChem CID10188863
Molecular FormulaC33H39N7O2S
Molecular Weight597.79 g/mol
Exact Mass597.29
IUPAC Name4-[6-methoxy-7-(2-piperidin-1-ylethoxy)quinazolin-4-yl]-N-[(4-pyridin-4-ylphenyl)methyl]piperazine-1-carbothioamide
SMILESCOc1cc2c(N3CCN(C(=S)NCc4ccc(-c5ccncc5)cc4)CC3)ncnc2cc1OCCN1CCCCC1
InChIInChI=1S/C33H39N7O2S/c1-41-30-21-28-29(22-31(30)42-20-19-38-13-3-2-4-14-38)36-24-37-32(28)39-15-17-40(18-16-39)33(43)35-23-25-5-7-26(8-6-25)27-9-11-34-12-10-27/h5-12,21-22,24H,2-4,13-20,23H2,1H3,(H,35,43)
InChIKeyAKXNJHZVODKEML-UHFFFAOYSA-N
XLogP4.76
TPSA78.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.79
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-methoxy-7-(2-piperidin-1-ylethoxy)quinazolin-4-yl]-N-[(4-pyridin-4-ylphenyl)methyl]piperazine-1-carbothioamide?
The IUPAC name of 4-[6-methoxy-7-(2-piperidin-1-ylethoxy)quinazolin-4-yl]-N-[(4-pyridin-4-ylphenyl)methyl]piperazine-1-carbothioamide (CID 10188863) is 4-[6-methoxy-7-(2-piperidin-1-ylethoxy)quinazolin-4-yl]-N-[(4-pyridin-4-ylphenyl)methyl]piperazine-1-carbothioamide.
What is the SMILES notation for 4-[6-methoxy-7-(2-piperidin-1-ylethoxy)quinazolin-4-yl]-N-[(4-pyridin-4-ylphenyl)methyl]piperazine-1-carbothioamide?
The canonical SMILES for 4-[6-methoxy-7-(2-piperidin-1-ylethoxy)quinazolin-4-yl]-N-[(4-pyridin-4-ylphenyl)methyl]piperazine-1-carbothioamide is COc1cc2c(N3CCN(C(=S)NCc4ccc(-c5ccncc5)cc4)CC3)ncnc2cc1OCCN1CCCCC1.
What is the InChIKey of 4-[6-methoxy-7-(2-piperidin-1-ylethoxy)quinazolin-4-yl]-N-[(4-pyridin-4-ylphenyl)methyl]piperazine-1-carbothioamide?
The InChIKey is AKXNJHZVODKEML-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N7O2S/c1-41-30-21-28-29(22-31(30)42-20-19-38-13-3-2-4-14-38)36-24-37-32(28)39-15-17-40(18-16-39)33(43)35-23-25-5-7-26(8-6-25)27-9-11-34-12-10-27/h5-12,21-22,24H,2-4,13-20,23H2,1H3,(H,35,43).
What are the key properties of 4-[6-methoxy-7-(2-piperidin-1-ylethoxy)quinazolin-4-yl]-N-[(4-pyridin-4-ylphenyl)methyl]piperazine-1-carbothioamide?
4-[6-methoxy-7-(2-piperidin-1-ylethoxy)quinazolin-4-yl]-N-[(4-pyridin-4-ylphenyl)methyl]piperazine-1-carbothioamide has a molecular weight of 597.79 g/mol, XLogP of 4.76, 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-(2-piperidin-1-ylethoxy)quinazolin-4-yl]-N-[(4-pyridin-4-ylphenyl)methyl]piperazine-1-carbothioamide is sourced from PubChem (CID 10188863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).