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

C21H25N5O3S — CID 53151630

IUPAC[1-(4-methylphenyl)-4,4-dioxopyrido[2,3-e][1,3,4]thiadiazin-3-yl]-(4-propylpiperazin-1-yl)methanone
SMILESCCCN1CCN(C(=O)C2=NN(c3ccc(C)cc3)c3ncccc3S2(=O)=O)CC1
InChIInChI=1S/C21H25N5O3S/c1-3-11-24-12-14-25(15-13-24)21(27)20-23-26(17-8-6-16(2)7-9-17)19-18(30(20,28)29)5-4-10-22-19/h4-10H,3,11-15H2,1-2H3
InChIKeyMBRQZXJZHJGBFJ-UHFFFAOYSA-N
MW427.53 g/mol
LogP2.18
Rot. Bonds4

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

[1-(4-methylphenyl)-4,4-dioxopyrido[2,3-e][1,3,4]thiadiazin-3-yl]-(4-propylpiperazin-1-yl)methanone (PubChem CID 53151630) 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-propylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[1-(4-methylphenyl)-4,4-dioxopyrido[2,3-e][1,3,4]thiadiazin-3-yl]-(4-propylpiperazin-1-yl)methanone
PubChem CID53151630
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-propylpiperazin-1-yl)methanone
SMILESCCCN1CCN(C(=O)C2=NN(c3ccc(C)cc3)c3ncccc3S2(=O)=O)CC1
InChIInChI=1S/C21H25N5O3S/c1-3-11-24-12-14-25(15-13-24)21(27)20-23-26(17-8-6-16(2)7-9-17)19-18(30(20,28)29)5-4-10-22-19/h4-10H,3,11-15H2,1-2H3
InChIKeyMBRQZXJZHJGBFJ-UHFFFAOYSA-N
XLogP2.18
TPSA86.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
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-methylphenyl)-4,4-dioxopyrido[2,3-e][1,3,4]thiadiazin-3-yl]-(4-propan-2-ylpiperazin-1-yl)methanone
CID 53151631
[1-(4-chlorophenyl)-4,4-dioxopyrido[2,3-e][1,3,4]thiadiazin-3-yl]-(4-propan-2-ylpiperazin-1-yl)methanone
CID 53151641
[4-(2-phenylimidazo[4,5-b]pyridin-3-yl)phenyl]-(4-propylpiperazin-1-yl)methanone
CID 20916120
(4-propylpiperazin-1-yl)-[4-(pyrazol-1-ylmethyl)phenyl]methanone
CID 39855099
[1-[4-(4-chlorophenyl)piperazin-1-yl]isoquinolin-7-yl]-(4-propylpiperazin-1-yl)methanone
CID 53102305
(6-methyl-3-pyridinyl)-(4-propyl-1,4-diazepan-1-yl)methanone
CID 56822431
2-amino-2-(4-methylphenyl)-1-(4-propylpiperazin-1-yl)ethanone
CID 106151658
azepan-1-yl-(1-butyl-7-methyl-4,4-dioxo-4λ6,1,2-benzothiadiazin-3-yl)methanone
CID 53151550
3-(4-propylpiperazine-1-carbonyl)benzoic acid
CID 43452662
(2-fluoro-5-methylphenyl)-(4-propylpiperazin-1-yl)methanone
CID 62508835
ethyl (2R)-2-[4-(4-methylphenyl)-1,1-dioxo-3H-pyrido[2,3-e][1,2,4]thiadiazin-2-yl]butanoate
CID 95102262
3-[4-(4-methylbenzoyl)piperazin-1-yl]propanoic acid
CID 2050673

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-propylpiperazin-1-yl)methanone?
The IUPAC name of [1-(4-methylphenyl)-4,4-dioxopyrido[2,3-e][1,3,4]thiadiazin-3-yl]-(4-propylpiperazin-1-yl)methanone (CID 53151630) is [1-(4-methylphenyl)-4,4-dioxopyrido[2,3-e][1,3,4]thiadiazin-3-yl]-(4-propylpiperazin-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-propylpiperazin-1-yl)methanone?
The canonical SMILES for [1-(4-methylphenyl)-4,4-dioxopyrido[2,3-e][1,3,4]thiadiazin-3-yl]-(4-propylpiperazin-1-yl)methanone is CCCN1CCN(C(=O)C2=NN(c3ccc(C)cc3)c3ncccc3S2(=O)=O)CC1.
What is the InChIKey of [1-(4-methylphenyl)-4,4-dioxopyrido[2,3-e][1,3,4]thiadiazin-3-yl]-(4-propylpiperazin-1-yl)methanone?
The InChIKey is MBRQZXJZHJGBFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O3S/c1-3-11-24-12-14-25(15-13-24)21(27)20-23-26(17-8-6-16(2)7-9-17)19-18(30(20,28)29)5-4-10-22-19/h4-10H,3,11-15H2,1-2H3.
What are the key properties of [1-(4-methylphenyl)-4,4-dioxopyrido[2,3-e][1,3,4]thiadiazin-3-yl]-(4-propylpiperazin-1-yl)methanone?
[1-(4-methylphenyl)-4,4-dioxopyrido[2,3-e][1,3,4]thiadiazin-3-yl]-(4-propylpiperazin-1-yl)methanone has a molecular weight of 427.53 g/mol, XLogP of 2.18, 4 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-propylpiperazin-1-yl)methanone is sourced from PubChem (CID 53151630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).