4-(6,7-dimethoxyquinazolin-4-yl)-N-(4-methylsulfanylphenyl)piperazine-1-carboxamide

C22H25N5O3S — CID 11133954

IUPAC4-(6,7-dimethoxyquinazolin-4-yl)-N-(4-methylsulfanylphenyl)piperazine-1-carboxamide
SMILESCOc1cc2ncnc(N3CCN(C(=O)Nc4ccc(SC)cc4)CC3)c2cc1OC
InChIInChI=1S/C22H25N5O3S/c1-29-19-12-17-18(13-20(19)30-2)23-14-24-21(17)26-8-10-27(11-9-26)22(28)25-15-4-6-16(31-3)7-5-15/h4-7,12-14H,8-11H2,1-3H3,(H,25,28)
InChIKeyJUWGNZSIICNVSX-UHFFFAOYSA-N
MW439.54 g/mol
LogP3.72
Rot. Bonds5

About 4-(6,7-dimethoxyquinazolin-4-yl)-N-(4-methylsulfanylphenyl)piperazine-1-carboxamide

4-(6,7-dimethoxyquinazolin-4-yl)-N-(4-methylsulfanylphenyl)piperazine-1-carboxamide (PubChem CID 11133954) has the molecular formula C22H25N5O3S and a molecular weight of 439.54 g/mol. Its IUPAC name is 4-(6,7-dimethoxyquinazolin-4-yl)-N-(4-methylsulfanylphenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(6,7-dimethoxyquinazolin-4-yl)-N-(4-methylsulfanylphenyl)piperazine-1-carboxamide
PubChem CID11133954
Molecular FormulaC22H25N5O3S
Molecular Weight439.54 g/mol
Exact Mass439.17
IUPAC Name4-(6,7-dimethoxyquinazolin-4-yl)-N-(4-methylsulfanylphenyl)piperazine-1-carboxamide
SMILESCOc1cc2ncnc(N3CCN(C(=O)Nc4ccc(SC)cc4)CC3)c2cc1OC
InChIInChI=1S/C22H25N5O3S/c1-29-19-12-17-18(13-20(19)30-2)23-14-24-21(17)26-8-10-27(11-9-26)22(28)25-15-4-6-16(31-3)7-5-15/h4-7,12-14H,8-11H2,1-3H3,(H,25,28)
InChIKeyJUWGNZSIICNVSX-UHFFFAOYSA-N
XLogP3.72
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(6,7-dimethoxyquinazolin-4-yl)-N-(4-methylsulfanylphenyl)piperazine-1-carboxamide?
The IUPAC name of 4-(6,7-dimethoxyquinazolin-4-yl)-N-(4-methylsulfanylphenyl)piperazine-1-carboxamide (CID 11133954) is 4-(6,7-dimethoxyquinazolin-4-yl)-N-(4-methylsulfanylphenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-(6,7-dimethoxyquinazolin-4-yl)-N-(4-methylsulfanylphenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-(6,7-dimethoxyquinazolin-4-yl)-N-(4-methylsulfanylphenyl)piperazine-1-carboxamide is COc1cc2ncnc(N3CCN(C(=O)Nc4ccc(SC)cc4)CC3)c2cc1OC.
What is the InChIKey of 4-(6,7-dimethoxyquinazolin-4-yl)-N-(4-methylsulfanylphenyl)piperazine-1-carboxamide?
The InChIKey is JUWGNZSIICNVSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O3S/c1-29-19-12-17-18(13-20(19)30-2)23-14-24-21(17)26-8-10-27(11-9-26)22(28)25-15-4-6-16(31-3)7-5-15/h4-7,12-14H,8-11H2,1-3H3,(H,25,28).
What are the key properties of 4-(6,7-dimethoxyquinazolin-4-yl)-N-(4-methylsulfanylphenyl)piperazine-1-carboxamide?
4-(6,7-dimethoxyquinazolin-4-yl)-N-(4-methylsulfanylphenyl)piperazine-1-carboxamide has a molecular weight of 439.54 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6,7-dimethoxyquinazolin-4-yl)-N-(4-methylsulfanylphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 11133954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).