4-methyl-3-[6-(4-methylpiperazin-1-yl)-4-oxoquinazolin-3-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide

C25H26N6O2S — CID 70694241

IUPAC4-methyl-3-[6-(4-methylpiperazin-1-yl)-4-oxoquinazolin-3-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide
SMILESCc1cnc(NC(=O)c2ccc(C)c(-n3cnc4ccc(N5CCN(C)CC5)cc4c3=O)c2)s1
InChIInChI=1S/C25H26N6O2S/c1-16-4-5-18(23(32)28-25-26-14-17(2)34-25)12-22(16)31-15-27-21-7-6-19(13-20(21)24(31)33)30-10-8-29(3)9-11-30/h4-7,12-15H,8-11H2,1-3H3,(H,26,28,32)
InChIKeyYWEDUCUAPALBPW-UHFFFAOYSA-N
MW474.59 g/mol
LogP3.46
Rot. Bonds4

About 4-methyl-3-[6-(4-methylpiperazin-1-yl)-4-oxoquinazolin-3-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide

4-methyl-3-[6-(4-methylpiperazin-1-yl)-4-oxoquinazolin-3-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide (PubChem CID 70694241) has the molecular formula C25H26N6O2S and a molecular weight of 474.59 g/mol. Its IUPAC name is 4-methyl-3-[6-(4-methylpiperazin-1-yl)-4-oxoquinazolin-3-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide.

Molecular Properties

Compound Name4-methyl-3-[6-(4-methylpiperazin-1-yl)-4-oxoquinazolin-3-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide
PubChem CID70694241
Molecular FormulaC25H26N6O2S
Molecular Weight474.59 g/mol
Exact Mass474.18
IUPAC Name4-methyl-3-[6-(4-methylpiperazin-1-yl)-4-oxoquinazolin-3-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide
SMILESCc1cnc(NC(=O)c2ccc(C)c(-n3cnc4ccc(N5CCN(C)CC5)cc4c3=O)c2)s1
InChIInChI=1S/C25H26N6O2S/c1-16-4-5-18(23(32)28-25-26-14-17(2)34-25)12-22(16)31-15-27-21-7-6-19(13-20(21)24(31)33)30-10-8-29(3)9-11-30/h4-7,12-15H,8-11H2,1-3H3,(H,26,28,32)
InChIKeyYWEDUCUAPALBPW-UHFFFAOYSA-N
XLogP3.46
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.59
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[6-(4-methylpiperazin-1-yl)-4-oxoquinazolin-3-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide?
The IUPAC name of 4-methyl-3-[6-(4-methylpiperazin-1-yl)-4-oxoquinazolin-3-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide (CID 70694241) is 4-methyl-3-[6-(4-methylpiperazin-1-yl)-4-oxoquinazolin-3-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide.
What is the SMILES notation for 4-methyl-3-[6-(4-methylpiperazin-1-yl)-4-oxoquinazolin-3-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide?
The canonical SMILES for 4-methyl-3-[6-(4-methylpiperazin-1-yl)-4-oxoquinazolin-3-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide is Cc1cnc(NC(=O)c2ccc(C)c(-n3cnc4ccc(N5CCN(C)CC5)cc4c3=O)c2)s1.
What is the InChIKey of 4-methyl-3-[6-(4-methylpiperazin-1-yl)-4-oxoquinazolin-3-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide?
The InChIKey is YWEDUCUAPALBPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O2S/c1-16-4-5-18(23(32)28-25-26-14-17(2)34-25)12-22(16)31-15-27-21-7-6-19(13-20(21)24(31)33)30-10-8-29(3)9-11-30/h4-7,12-15H,8-11H2,1-3H3,(H,26,28,32).
What are the key properties of 4-methyl-3-[6-(4-methylpiperazin-1-yl)-4-oxoquinazolin-3-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide?
4-methyl-3-[6-(4-methylpiperazin-1-yl)-4-oxoquinazolin-3-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide has a molecular weight of 474.59 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[6-(4-methylpiperazin-1-yl)-4-oxoquinazolin-3-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide is sourced from PubChem (CID 70694241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).