3-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]methyl]-2-[(4-methylpiperazin-1-yl)methyl]quinazolin-4-one

C26H29N5O2S — CID 2123828

IUPAC3-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]methyl]-2-[(4-methylpiperazin-1-yl)methyl]quinazolin-4-one
SMILESCCOc1ccc(-c2csc(Cn3c(CN4CCN(C)CC4)nc4ccccc4c3=O)n2)cc1
InChIInChI=1S/C26H29N5O2S/c1-3-33-20-10-8-19(9-11-20)23-18-34-25(28-23)17-31-24(16-30-14-12-29(2)13-15-30)27-22-7-5-4-6-21(22)26(31)32/h4-11,18H,3,12-17H2,1-2H3
InChIKeyBJZYXACHNCPIJY-UHFFFAOYSA-N
MW475.62 g/mol
LogP3.71
Rot. Bonds7

About 3-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]methyl]-2-[(4-methylpiperazin-1-yl)methyl]quinazolin-4-one

3-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]methyl]-2-[(4-methylpiperazin-1-yl)methyl]quinazolin-4-one (PubChem CID 2123828) has the molecular formula C26H29N5O2S and a molecular weight of 475.62 g/mol. Its IUPAC name is 3-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]methyl]-2-[(4-methylpiperazin-1-yl)methyl]quinazolin-4-one.

Molecular Properties

Compound Name3-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]methyl]-2-[(4-methylpiperazin-1-yl)methyl]quinazolin-4-one
PubChem CID2123828
Molecular FormulaC26H29N5O2S
Molecular Weight475.62 g/mol
Exact Mass475.20
IUPAC Name3-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]methyl]-2-[(4-methylpiperazin-1-yl)methyl]quinazolin-4-one
SMILESCCOc1ccc(-c2csc(Cn3c(CN4CCN(C)CC4)nc4ccccc4c3=O)n2)cc1
InChIInChI=1S/C26H29N5O2S/c1-3-33-20-10-8-19(9-11-20)23-18-34-25(28-23)17-31-24(16-30-14-12-29(2)13-15-30)27-22-7-5-4-6-21(22)26(31)32/h4-11,18H,3,12-17H2,1-2H3
InChIKeyBJZYXACHNCPIJY-UHFFFAOYSA-N
XLogP3.71
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.62
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]methyl]-2-[(4-methylpiperazin-1-yl)methyl]quinazolin-4-one?
The IUPAC name of 3-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]methyl]-2-[(4-methylpiperazin-1-yl)methyl]quinazolin-4-one (CID 2123828) is 3-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]methyl]-2-[(4-methylpiperazin-1-yl)methyl]quinazolin-4-one.
What is the SMILES notation for 3-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]methyl]-2-[(4-methylpiperazin-1-yl)methyl]quinazolin-4-one?
The canonical SMILES for 3-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]methyl]-2-[(4-methylpiperazin-1-yl)methyl]quinazolin-4-one is CCOc1ccc(-c2csc(Cn3c(CN4CCN(C)CC4)nc4ccccc4c3=O)n2)cc1.
What is the InChIKey of 3-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]methyl]-2-[(4-methylpiperazin-1-yl)methyl]quinazolin-4-one?
The InChIKey is BJZYXACHNCPIJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O2S/c1-3-33-20-10-8-19(9-11-20)23-18-34-25(28-23)17-31-24(16-30-14-12-29(2)13-15-30)27-22-7-5-4-6-21(22)26(31)32/h4-11,18H,3,12-17H2,1-2H3.
What are the key properties of 3-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]methyl]-2-[(4-methylpiperazin-1-yl)methyl]quinazolin-4-one?
3-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]methyl]-2-[(4-methylpiperazin-1-yl)methyl]quinazolin-4-one has a molecular weight of 475.62 g/mol, XLogP of 3.71, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]methyl]-2-[(4-methylpiperazin-1-yl)methyl]quinazolin-4-one is sourced from PubChem (CID 2123828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).