4-methyl-1-[[2-methyl-3-(thiomorpholine-4-carbonyl)anilino]methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C23H24N6O2S — CID 60609626

IUPAC4-methyl-1-[[2-methyl-3-(thiomorpholine-4-carbonyl)anilino]methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCc1c(NCc2nnc3n(C)c(=O)c4ccccc4n23)cccc1C(=O)N1CCSCC1
InChIInChI=1S/C23H24N6O2S/c1-15-16(22(31)28-10-12-32-13-11-28)7-5-8-18(15)24-14-20-25-26-23-27(2)21(30)17-6-3-4-9-19(17)29(20)23/h3-9,24H,10-14H2,1-2H3
InChIKeyIBWSJYMHRRIZHM-UHFFFAOYSA-N
MW448.55 g/mol
LogP2.69
Rot. Bonds4

About 4-methyl-1-[[2-methyl-3-(thiomorpholine-4-carbonyl)anilino]methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one

4-methyl-1-[[2-methyl-3-(thiomorpholine-4-carbonyl)anilino]methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 60609626) has the molecular formula C23H24N6O2S and a molecular weight of 448.55 g/mol. Its IUPAC name is 4-methyl-1-[[2-methyl-3-(thiomorpholine-4-carbonyl)anilino]methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name4-methyl-1-[[2-methyl-3-(thiomorpholine-4-carbonyl)anilino]methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID60609626
Molecular FormulaC23H24N6O2S
Molecular Weight448.55 g/mol
Exact Mass448.17
IUPAC Name4-methyl-1-[[2-methyl-3-(thiomorpholine-4-carbonyl)anilino]methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCc1c(NCc2nnc3n(C)c(=O)c4ccccc4n23)cccc1C(=O)N1CCSCC1
InChIInChI=1S/C23H24N6O2S/c1-15-16(22(31)28-10-12-32-13-11-28)7-5-8-18(15)24-14-20-25-26-23-27(2)21(30)17-6-3-4-9-19(17)29(20)23/h3-9,24H,10-14H2,1-2H3
InChIKeyIBWSJYMHRRIZHM-UHFFFAOYSA-N
XLogP2.69
TPSA84.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[[2-methyl-3-(thiomorpholine-4-carbonyl)anilino]methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 4-methyl-1-[[2-methyl-3-(thiomorpholine-4-carbonyl)anilino]methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 60609626) is 4-methyl-1-[[2-methyl-3-(thiomorpholine-4-carbonyl)anilino]methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 4-methyl-1-[[2-methyl-3-(thiomorpholine-4-carbonyl)anilino]methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 4-methyl-1-[[2-methyl-3-(thiomorpholine-4-carbonyl)anilino]methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one is Cc1c(NCc2nnc3n(C)c(=O)c4ccccc4n23)cccc1C(=O)N1CCSCC1.
What is the InChIKey of 4-methyl-1-[[2-methyl-3-(thiomorpholine-4-carbonyl)anilino]methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is IBWSJYMHRRIZHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O2S/c1-15-16(22(31)28-10-12-32-13-11-28)7-5-8-18(15)24-14-20-25-26-23-27(2)21(30)17-6-3-4-9-19(17)29(20)23/h3-9,24H,10-14H2,1-2H3.
What are the key properties of 4-methyl-1-[[2-methyl-3-(thiomorpholine-4-carbonyl)anilino]methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
4-methyl-1-[[2-methyl-3-(thiomorpholine-4-carbonyl)anilino]methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 448.55 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[[2-methyl-3-(thiomorpholine-4-carbonyl)anilino]methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 60609626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).