[1-(4-methylphenyl)-4,4-dioxopyrido[2,3-e][1,3,4]thiadiazin-3-yl]-(4-propan-2-ylpiperazin-1-yl)methanone

C21H25N5O3S — CID 53151631

IUPAC[1-(4-methylphenyl)-4,4-dioxopyrido[2,3-e][1,3,4]thiadiazin-3-yl]-(4-propan-2-ylpiperazin-1-yl)methanone
SMILESCc1ccc(N2N=C(C(=O)N3CCN(C(C)C)CC3)S(=O)(=O)c3cccnc32)cc1
InChIInChI=1S/C21H25N5O3S/c1-15(2)24-11-13-25(14-12-24)21(27)20-23-26(17-8-6-16(3)7-9-17)19-18(30(20,28)29)5-4-10-22-19/h4-10,15H,11-14H2,1-3H3
InChIKeyCXYUOFQIQIFBFG-UHFFFAOYSA-N
MW427.53 g/mol
LogP2.18
Rot. Bonds3

About [1-(4-methylphenyl)-4,4-dioxopyrido[2,3-e][1,3,4]thiadiazin-3-yl]-(4-propan-2-ylpiperazin-1-yl)methanone

[1-(4-methylphenyl)-4,4-dioxopyrido[2,3-e][1,3,4]thiadiazin-3-yl]-(4-propan-2-ylpiperazin-1-yl)methanone (PubChem CID 53151631) has the molecular formula C21H25N5O3S and a molecular weight of 427.53 g/mol. Its IUPAC name is [1-(4-methylphenyl)-4,4-dioxopyrido[2,3-e][1,3,4]thiadiazin-3-yl]-(4-propan-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[1-(4-methylphenyl)-4,4-dioxopyrido[2,3-e][1,3,4]thiadiazin-3-yl]-(4-propan-2-ylpiperazin-1-yl)methanone
PubChem CID53151631
Molecular FormulaC21H25N5O3S
Molecular Weight427.53 g/mol
Exact Mass427.17
IUPAC Name[1-(4-methylphenyl)-4,4-dioxopyrido[2,3-e][1,3,4]thiadiazin-3-yl]-(4-propan-2-ylpiperazin-1-yl)methanone
SMILESCc1ccc(N2N=C(C(=O)N3CCN(C(C)C)CC3)S(=O)(=O)c3cccnc32)cc1
InChIInChI=1S/C21H25N5O3S/c1-15(2)24-11-13-25(14-12-24)21(27)20-23-26(17-8-6-16(3)7-9-17)19-18(30(20,28)29)5-4-10-22-19/h4-10,15H,11-14H2,1-3H3
InChIKeyCXYUOFQIQIFBFG-UHFFFAOYSA-N
XLogP2.18
TPSA86.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[1-(4-chlorophenyl)-4,4-dioxopyrido[2,3-e][1,3,4]thiadiazin-3-yl]-(4-propan-2-ylpiperazin-1-yl)methanone
CID 53151641
[1-(4-methylphenyl)-4,4-dioxopyrido[2,3-e][1,3,4]thiadiazin-3-yl]-(4-propylpiperazin-1-yl)methanone
CID 53151630
(4-propan-2-ylpiperazin-1-yl)-quinolin-7-ylmethanone
CID 162199187
2-(4-propan-2-ylpiperazin-1-yl)pyridine-3-carboxylic acid
CID 43421741
(4-propan-2-ylpiperazin-1-yl)-pyridazin-3-ylmethanone
CID 126857128
(4,4-dioxo-1-propan-2-yl-4λ6,1,2-benzothiadiazin-3-yl)-morpholin-4-ylmethanone
CID 51364559
2-[4-(4-methylphenyl)-1,1-dioxo-3H-pyrido[2,3-e][1,2,4]thiadiazin-2-yl]-N-propan-2-ylacetamide
CID 53172279
[4-methyl-2-(3-methyl-2-pyridinyl)-1,3-thiazol-5-yl]-(4-propan-2-ylpiperazin-1-yl)methanone
CID 59337994
ethyl (2R)-2-[4-(4-methylphenyl)-1,1-dioxo-3H-pyrido[2,3-e][1,2,4]thiadiazin-2-yl]butanoate
CID 95102262
2-methyl-1-[4-(4-methylbenzoyl)piperazin-1-yl]propan-1-one
CID 110365423
2-(4-methylphenyl)-6-(4-pyridin-2-ylpiperazine-1-carbonyl)-4,5-dihydropyridazin-3-one
CID 3931520
(4-propan-2-ylpiperazin-1-yl)-[3-(3-propylimidazo[4,5-b]pyridin-2-yl)phenyl]methanone
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Frequently Asked Questions

What is the IUPAC name of [1-(4-methylphenyl)-4,4-dioxopyrido[2,3-e][1,3,4]thiadiazin-3-yl]-(4-propan-2-ylpiperazin-1-yl)methanone?
The IUPAC name of [1-(4-methylphenyl)-4,4-dioxopyrido[2,3-e][1,3,4]thiadiazin-3-yl]-(4-propan-2-ylpiperazin-1-yl)methanone (CID 53151631) is [1-(4-methylphenyl)-4,4-dioxopyrido[2,3-e][1,3,4]thiadiazin-3-yl]-(4-propan-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [1-(4-methylphenyl)-4,4-dioxopyrido[2,3-e][1,3,4]thiadiazin-3-yl]-(4-propan-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for [1-(4-methylphenyl)-4,4-dioxopyrido[2,3-e][1,3,4]thiadiazin-3-yl]-(4-propan-2-ylpiperazin-1-yl)methanone is Cc1ccc(N2N=C(C(=O)N3CCN(C(C)C)CC3)S(=O)(=O)c3cccnc32)cc1.
What is the InChIKey of [1-(4-methylphenyl)-4,4-dioxopyrido[2,3-e][1,3,4]thiadiazin-3-yl]-(4-propan-2-ylpiperazin-1-yl)methanone?
The InChIKey is CXYUOFQIQIFBFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O3S/c1-15(2)24-11-13-25(14-12-24)21(27)20-23-26(17-8-6-16(3)7-9-17)19-18(30(20,28)29)5-4-10-22-19/h4-10,15H,11-14H2,1-3H3.
What are the key properties of [1-(4-methylphenyl)-4,4-dioxopyrido[2,3-e][1,3,4]thiadiazin-3-yl]-(4-propan-2-ylpiperazin-1-yl)methanone?
[1-(4-methylphenyl)-4,4-dioxopyrido[2,3-e][1,3,4]thiadiazin-3-yl]-(4-propan-2-ylpiperazin-1-yl)methanone has a molecular weight of 427.53 g/mol, XLogP of 2.18, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methylphenyl)-4,4-dioxopyrido[2,3-e][1,3,4]thiadiazin-3-yl]-(4-propan-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 53151631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).