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

C23H23N7O2S — CID 70681617

IUPAC4-methyl-3-[6-(4-methylpiperazin-1-yl)-4-oxoquinazolin-3-yl]-N-(1,3,4-thiadiazol-2-yl)benzamide
SMILESCc1ccc(C(=O)Nc2nncs2)cc1-n1cnc2ccc(N3CCN(C)CC3)cc2c1=O
InChIInChI=1S/C23H23N7O2S/c1-15-3-4-16(21(31)26-23-27-25-14-33-23)11-20(15)30-13-24-19-6-5-17(12-18(19)22(30)32)29-9-7-28(2)8-10-29/h3-6,11-14H,7-10H2,1-2H3,(H,26,27,31)
InChIKeyVWQSUQKPRQPDLM-UHFFFAOYSA-N
MW461.55 g/mol
LogP2.55
Rot. Bonds4

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

4-methyl-3-[6-(4-methylpiperazin-1-yl)-4-oxoquinazolin-3-yl]-N-(1,3,4-thiadiazol-2-yl)benzamide (PubChem CID 70681617) has the molecular formula C23H23N7O2S and a molecular weight of 461.55 g/mol. Its IUPAC name is 4-methyl-3-[6-(4-methylpiperazin-1-yl)-4-oxoquinazolin-3-yl]-N-(1,3,4-thiadiazol-2-yl)benzamide.

Molecular Properties

Compound Name4-methyl-3-[6-(4-methylpiperazin-1-yl)-4-oxoquinazolin-3-yl]-N-(1,3,4-thiadiazol-2-yl)benzamide
PubChem CID70681617
Molecular FormulaC23H23N7O2S
Molecular Weight461.55 g/mol
Exact Mass461.16
IUPAC Name4-methyl-3-[6-(4-methylpiperazin-1-yl)-4-oxoquinazolin-3-yl]-N-(1,3,4-thiadiazol-2-yl)benzamide
SMILESCc1ccc(C(=O)Nc2nncs2)cc1-n1cnc2ccc(N3CCN(C)CC3)cc2c1=O
InChIInChI=1S/C23H23N7O2S/c1-15-3-4-16(21(31)26-23-27-25-14-33-23)11-20(15)30-13-24-19-6-5-17(12-18(19)22(30)32)29-9-7-28(2)8-10-29/h3-6,11-14H,7-10H2,1-2H3,(H,26,27,31)
InChIKeyVWQSUQKPRQPDLM-UHFFFAOYSA-N
XLogP2.55
TPSA96.25 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.55
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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-(1,3,4-thiadiazol-2-yl)benzamide?
The IUPAC name of 4-methyl-3-[6-(4-methylpiperazin-1-yl)-4-oxoquinazolin-3-yl]-N-(1,3,4-thiadiazol-2-yl)benzamide (CID 70681617) is 4-methyl-3-[6-(4-methylpiperazin-1-yl)-4-oxoquinazolin-3-yl]-N-(1,3,4-thiadiazol-2-yl)benzamide.
What is the SMILES notation for 4-methyl-3-[6-(4-methylpiperazin-1-yl)-4-oxoquinazolin-3-yl]-N-(1,3,4-thiadiazol-2-yl)benzamide?
The canonical SMILES for 4-methyl-3-[6-(4-methylpiperazin-1-yl)-4-oxoquinazolin-3-yl]-N-(1,3,4-thiadiazol-2-yl)benzamide is Cc1ccc(C(=O)Nc2nncs2)cc1-n1cnc2ccc(N3CCN(C)CC3)cc2c1=O.
What is the InChIKey of 4-methyl-3-[6-(4-methylpiperazin-1-yl)-4-oxoquinazolin-3-yl]-N-(1,3,4-thiadiazol-2-yl)benzamide?
The InChIKey is VWQSUQKPRQPDLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N7O2S/c1-15-3-4-16(21(31)26-23-27-25-14-33-23)11-20(15)30-13-24-19-6-5-17(12-18(19)22(30)32)29-9-7-28(2)8-10-29/h3-6,11-14H,7-10H2,1-2H3,(H,26,27,31).
What are the key properties of 4-methyl-3-[6-(4-methylpiperazin-1-yl)-4-oxoquinazolin-3-yl]-N-(1,3,4-thiadiazol-2-yl)benzamide?
4-methyl-3-[6-(4-methylpiperazin-1-yl)-4-oxoquinazolin-3-yl]-N-(1,3,4-thiadiazol-2-yl)benzamide has a molecular weight of 461.55 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 9 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-(1,3,4-thiadiazol-2-yl)benzamide is sourced from PubChem (CID 70681617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).