N-benzyl-N-methyl-2-(2-methylanilino)-5-oxo-[1,3,4]thiadiazolo[2,3-b]quinazoline-8-carboxamide

C25H21N5O2S — CID 20917966

IUPACN-benzyl-N-methyl-2-(2-methylanilino)-5-oxo-[1,3,4]thiadiazolo[2,3-b]quinazoline-8-carboxamide
SMILESCc1ccccc1Nc1nn2c(=O)c3ccc(C(=O)N(C)Cc4ccccc4)cc3nc2s1
InChIInChI=1S/C25H21N5O2S/c1-16-8-6-7-11-20(16)26-24-28-30-23(32)19-13-12-18(14-21(19)27-25(30)33-24)22(31)29(2)15-17-9-4-3-5-10-17/h3-14H,15H2,1-2H3,(H,26,28)
InChIKeyDKBMLVJRFBGLSX-UHFFFAOYSA-N
MW455.54 g/mol
LogP4.63
Rot. Bonds5

About N-benzyl-N-methyl-2-(2-methylanilino)-5-oxo-[1,3,4]thiadiazolo[2,3-b]quinazoline-8-carboxamide

N-benzyl-N-methyl-2-(2-methylanilino)-5-oxo-[1,3,4]thiadiazolo[2,3-b]quinazoline-8-carboxamide (PubChem CID 20917966) has the molecular formula C25H21N5O2S and a molecular weight of 455.54 g/mol. Its IUPAC name is N-benzyl-N-methyl-2-(2-methylanilino)-5-oxo-[1,3,4]thiadiazolo[2,3-b]quinazoline-8-carboxamide.

Molecular Properties

Compound NameN-benzyl-N-methyl-2-(2-methylanilino)-5-oxo-[1,3,4]thiadiazolo[2,3-b]quinazoline-8-carboxamide
PubChem CID20917966
Molecular FormulaC25H21N5O2S
Molecular Weight455.54 g/mol
Exact Mass455.14
IUPAC NameN-benzyl-N-methyl-2-(2-methylanilino)-5-oxo-[1,3,4]thiadiazolo[2,3-b]quinazoline-8-carboxamide
SMILESCc1ccccc1Nc1nn2c(=O)c3ccc(C(=O)N(C)Cc4ccccc4)cc3nc2s1
InChIInChI=1S/C25H21N5O2S/c1-16-8-6-7-11-20(16)26-24-28-30-23(32)19-13-12-18(14-21(19)27-25(30)33-24)22(31)29(2)15-17-9-4-3-5-10-17/h3-14H,15H2,1-2H3,(H,26,28)
InChIKeyDKBMLVJRFBGLSX-UHFFFAOYSA-N
XLogP4.63
TPSA79.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.54
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-methyl-2-(2-methylanilino)-5-oxo-[1,3,4]thiadiazolo[2,3-b]quinazoline-8-carboxamide?
The IUPAC name of N-benzyl-N-methyl-2-(2-methylanilino)-5-oxo-[1,3,4]thiadiazolo[2,3-b]quinazoline-8-carboxamide (CID 20917966) is N-benzyl-N-methyl-2-(2-methylanilino)-5-oxo-[1,3,4]thiadiazolo[2,3-b]quinazoline-8-carboxamide.
What is the SMILES notation for N-benzyl-N-methyl-2-(2-methylanilino)-5-oxo-[1,3,4]thiadiazolo[2,3-b]quinazoline-8-carboxamide?
The canonical SMILES for N-benzyl-N-methyl-2-(2-methylanilino)-5-oxo-[1,3,4]thiadiazolo[2,3-b]quinazoline-8-carboxamide is Cc1ccccc1Nc1nn2c(=O)c3ccc(C(=O)N(C)Cc4ccccc4)cc3nc2s1.
What is the InChIKey of N-benzyl-N-methyl-2-(2-methylanilino)-5-oxo-[1,3,4]thiadiazolo[2,3-b]quinazoline-8-carboxamide?
The InChIKey is DKBMLVJRFBGLSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5O2S/c1-16-8-6-7-11-20(16)26-24-28-30-23(32)19-13-12-18(14-21(19)27-25(30)33-24)22(31)29(2)15-17-9-4-3-5-10-17/h3-14H,15H2,1-2H3,(H,26,28).
What are the key properties of N-benzyl-N-methyl-2-(2-methylanilino)-5-oxo-[1,3,4]thiadiazolo[2,3-b]quinazoline-8-carboxamide?
N-benzyl-N-methyl-2-(2-methylanilino)-5-oxo-[1,3,4]thiadiazolo[2,3-b]quinazoline-8-carboxamide has a molecular weight of 455.54 g/mol, XLogP of 4.63, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-methyl-2-(2-methylanilino)-5-oxo-[1,3,4]thiadiazolo[2,3-b]quinazoline-8-carboxamide is sourced from PubChem (CID 20917966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).