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

C20H22ClN5O3S — CID 53151641

IUPAC[1-(4-chlorophenyl)-4,4-dioxopyrido[2,3-e][1,3,4]thiadiazin-3-yl]-(4-propan-2-ylpiperazin-1-yl)methanone
SMILESCC(C)N1CCN(C(=O)C2=NN(c3ccc(Cl)cc3)c3ncccc3S2(=O)=O)CC1
InChIInChI=1S/C20H22ClN5O3S/c1-14(2)24-10-12-25(13-11-24)20(27)19-23-26(16-7-5-15(21)6-8-16)18-17(30(19,28)29)4-3-9-22-18/h3-9,14H,10-13H2,1-2H3
InChIKeyLMOMOFZPWVZNBC-UHFFFAOYSA-N
MW447.95 g/mol
LogP2.53
Rot. Bonds3

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

[1-(4-chlorophenyl)-4,4-dioxopyrido[2,3-e][1,3,4]thiadiazin-3-yl]-(4-propan-2-ylpiperazin-1-yl)methanone (PubChem CID 53151641) has the molecular formula C20H22ClN5O3S and a molecular weight of 447.95 g/mol. Its IUPAC name is [1-(4-chlorophenyl)-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-chlorophenyl)-4,4-dioxopyrido[2,3-e][1,3,4]thiadiazin-3-yl]-(4-propan-2-ylpiperazin-1-yl)methanone
PubChem CID53151641
Molecular FormulaC20H22ClN5O3S
Molecular Weight447.95 g/mol
Exact Mass447.11
IUPAC Name[1-(4-chlorophenyl)-4,4-dioxopyrido[2,3-e][1,3,4]thiadiazin-3-yl]-(4-propan-2-ylpiperazin-1-yl)methanone
SMILESCC(C)N1CCN(C(=O)C2=NN(c3ccc(Cl)cc3)c3ncccc3S2(=O)=O)CC1
InChIInChI=1S/C20H22ClN5O3S/c1-14(2)24-10-12-25(13-11-24)20(27)19-23-26(16-7-5-15(21)6-8-16)18-17(30(19,28)29)4-3-9-22-18/h3-9,14H,10-13H2,1-2H3
InChIKeyLMOMOFZPWVZNBC-UHFFFAOYSA-N
XLogP2.53
TPSA86.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.95
LogP ≤ 52.53
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-methylphenyl)-4,4-dioxopyrido[2,3-e][1,3,4]thiadiazin-3-yl]-(4-propylpiperazin-1-yl)methanone
CID 53151630
1-(4-chlorophenyl)-N-[(2-methylphenyl)methyl]-4,4-dioxopyrido[2,3-e][1,3,4]thiadiazine-3-carboxamide
CID 53151674
(4-chlorophenyl)-(4-propan-2-yl-1,4-diazepan-1-yl)methanone
CID 90085028
(4-propan-2-ylpiperazin-1-yl)-quinolin-7-ylmethanone
CID 162199187
1-[4-(2-chloropyridine-3-carbonyl)piperazin-1-yl]-2-methylpropan-1-one
CID 60637351
2-(4-propan-2-ylpiperazin-1-yl)pyridine-3-carboxylic acid
CID 43421741
1,3-bis(2-chloro-3-pyridinyl)-1,3-bis(4-propan-2-ylpiperazin-1-yl)propan-2-one
CID 174506401
(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-chlorobenzoyl)piperazin-1-yl]-N'-hydroxypropanimidamide
CID 77012457
(4-chloro-2-iodophenyl)-(4-propan-2-ylpiperazin-1-yl)methanone
CID 47039260

Frequently Asked Questions

What is the IUPAC name of [1-(4-chlorophenyl)-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-chlorophenyl)-4,4-dioxopyrido[2,3-e][1,3,4]thiadiazin-3-yl]-(4-propan-2-ylpiperazin-1-yl)methanone (CID 53151641) is [1-(4-chlorophenyl)-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-chlorophenyl)-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-chlorophenyl)-4,4-dioxopyrido[2,3-e][1,3,4]thiadiazin-3-yl]-(4-propan-2-ylpiperazin-1-yl)methanone is CC(C)N1CCN(C(=O)C2=NN(c3ccc(Cl)cc3)c3ncccc3S2(=O)=O)CC1.
What is the InChIKey of [1-(4-chlorophenyl)-4,4-dioxopyrido[2,3-e][1,3,4]thiadiazin-3-yl]-(4-propan-2-ylpiperazin-1-yl)methanone?
The InChIKey is LMOMOFZPWVZNBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN5O3S/c1-14(2)24-10-12-25(13-11-24)20(27)19-23-26(16-7-5-15(21)6-8-16)18-17(30(19,28)29)4-3-9-22-18/h3-9,14H,10-13H2,1-2H3.
What are the key properties of [1-(4-chlorophenyl)-4,4-dioxopyrido[2,3-e][1,3,4]thiadiazin-3-yl]-(4-propan-2-ylpiperazin-1-yl)methanone?
[1-(4-chlorophenyl)-4,4-dioxopyrido[2,3-e][1,3,4]thiadiazin-3-yl]-(4-propan-2-ylpiperazin-1-yl)methanone has a molecular weight of 447.95 g/mol, XLogP of 2.53, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-chlorophenyl)-4,4-dioxopyrido[2,3-e][1,3,4]thiadiazin-3-yl]-(4-propan-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 53151641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).