N-[4-methyl-3-[6-(4-methylpiperazin-1-yl)-4-oxoquinazolin-3-yl]phenyl]-1,3-thiazole-4-carboxamide

C24H24N6O2S — CID 70694239

IUPACN-[4-methyl-3-[6-(4-methylpiperazin-1-yl)-4-oxoquinazolin-3-yl]phenyl]-1,3-thiazole-4-carboxamide
SMILESCc1ccc(NC(=O)c2cscn2)cc1-n1cnc2ccc(N3CCN(C)CC3)cc2c1=O
InChIInChI=1S/C24H24N6O2S/c1-16-3-4-17(27-23(31)21-13-33-15-26-21)11-22(16)30-14-25-20-6-5-18(12-19(20)24(30)32)29-9-7-28(2)8-10-29/h3-6,11-15H,7-10H2,1-2H3,(H,27,31)
InChIKeyCKXJLNSNPZFRGR-UHFFFAOYSA-N
MW460.56 g/mol
LogP3.15
Rot. Bonds4

About N-[4-methyl-3-[6-(4-methylpiperazin-1-yl)-4-oxoquinazolin-3-yl]phenyl]-1,3-thiazole-4-carboxamide

N-[4-methyl-3-[6-(4-methylpiperazin-1-yl)-4-oxoquinazolin-3-yl]phenyl]-1,3-thiazole-4-carboxamide (PubChem CID 70694239) has the molecular formula C24H24N6O2S and a molecular weight of 460.56 g/mol. Its IUPAC name is N-[4-methyl-3-[6-(4-methylpiperazin-1-yl)-4-oxoquinazolin-3-yl]phenyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-methyl-3-[6-(4-methylpiperazin-1-yl)-4-oxoquinazolin-3-yl]phenyl]-1,3-thiazole-4-carboxamide
PubChem CID70694239
Molecular FormulaC24H24N6O2S
Molecular Weight460.56 g/mol
Exact Mass460.17
IUPAC NameN-[4-methyl-3-[6-(4-methylpiperazin-1-yl)-4-oxoquinazolin-3-yl]phenyl]-1,3-thiazole-4-carboxamide
SMILESCc1ccc(NC(=O)c2cscn2)cc1-n1cnc2ccc(N3CCN(C)CC3)cc2c1=O
InChIInChI=1S/C24H24N6O2S/c1-16-3-4-17(27-23(31)21-13-33-15-26-21)11-22(16)30-14-25-20-6-5-18(12-19(20)24(30)32)29-9-7-28(2)8-10-29/h3-6,11-15H,7-10H2,1-2H3,(H,27,31)
InChIKeyCKXJLNSNPZFRGR-UHFFFAOYSA-N
XLogP3.15
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.56
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-3-[6-(4-methylpiperazin-1-yl)-4-oxoquinazolin-3-yl]phenyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[4-methyl-3-[6-(4-methylpiperazin-1-yl)-4-oxoquinazolin-3-yl]phenyl]-1,3-thiazole-4-carboxamide (CID 70694239) is N-[4-methyl-3-[6-(4-methylpiperazin-1-yl)-4-oxoquinazolin-3-yl]phenyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[4-methyl-3-[6-(4-methylpiperazin-1-yl)-4-oxoquinazolin-3-yl]phenyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[4-methyl-3-[6-(4-methylpiperazin-1-yl)-4-oxoquinazolin-3-yl]phenyl]-1,3-thiazole-4-carboxamide is Cc1ccc(NC(=O)c2cscn2)cc1-n1cnc2ccc(N3CCN(C)CC3)cc2c1=O.
What is the InChIKey of N-[4-methyl-3-[6-(4-methylpiperazin-1-yl)-4-oxoquinazolin-3-yl]phenyl]-1,3-thiazole-4-carboxamide?
The InChIKey is CKXJLNSNPZFRGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O2S/c1-16-3-4-17(27-23(31)21-13-33-15-26-21)11-22(16)30-14-25-20-6-5-18(12-19(20)24(30)32)29-9-7-28(2)8-10-29/h3-6,11-15H,7-10H2,1-2H3,(H,27,31).
What are the key properties of N-[4-methyl-3-[6-(4-methylpiperazin-1-yl)-4-oxoquinazolin-3-yl]phenyl]-1,3-thiazole-4-carboxamide?
N-[4-methyl-3-[6-(4-methylpiperazin-1-yl)-4-oxoquinazolin-3-yl]phenyl]-1,3-thiazole-4-carboxamide has a molecular weight of 460.56 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-3-[6-(4-methylpiperazin-1-yl)-4-oxoquinazolin-3-yl]phenyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 70694239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).