1-[4-[4-(1,1-dioxothiazinan-2-yl)-3-methylbenzoyl]piperazin-1-yl]ethanone

C18H25N3O4S — CID 7685873

IUPAC1-[4-[4-(1,1-dioxothiazinan-2-yl)-3-methylbenzoyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C(=O)c2ccc(N3CCCCS3(=O)=O)c(C)c2)CC1
InChIInChI=1S/C18H25N3O4S/c1-14-13-16(18(23)20-10-8-19(9-11-20)15(2)22)5-6-17(14)21-7-3-4-12-26(21,24)25/h5-6,13H,3-4,7-12H2,1-2H3
InChIKeyGJHANWUFGYWOGC-UHFFFAOYSA-N
MW379.48 g/mol
LogP1.23
Rot. Bonds2

About 1-[4-[4-(1,1-dioxothiazinan-2-yl)-3-methylbenzoyl]piperazin-1-yl]ethanone

1-[4-[4-(1,1-dioxothiazinan-2-yl)-3-methylbenzoyl]piperazin-1-yl]ethanone (PubChem CID 7685873) has the molecular formula C18H25N3O4S and a molecular weight of 379.48 g/mol. Its IUPAC name is 1-[4-[4-(1,1-dioxothiazinan-2-yl)-3-methylbenzoyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-(1,1-dioxothiazinan-2-yl)-3-methylbenzoyl]piperazin-1-yl]ethanone
PubChem CID7685873
Molecular FormulaC18H25N3O4S
Molecular Weight379.48 g/mol
Exact Mass379.16
IUPAC Name1-[4-[4-(1,1-dioxothiazinan-2-yl)-3-methylbenzoyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C(=O)c2ccc(N3CCCCS3(=O)=O)c(C)c2)CC1
InChIInChI=1S/C18H25N3O4S/c1-14-13-16(18(23)20-10-8-19(9-11-20)15(2)22)5-6-17(14)21-7-3-4-12-26(21,24)25/h5-6,13H,3-4,7-12H2,1-2H3
InChIKeyGJHANWUFGYWOGC-UHFFFAOYSA-N
XLogP1.23
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.48
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(1,1-dioxothiazinan-2-yl)-3-methylphenyl]-(4-methylpiperazin-4-ium-1-yl)methanone
CID 7685858
4-(1,1-dioxothiazinan-2-yl)-3-methylbenzoic acid
CID 16642520
[3-(1,1-dioxothiazinan-2-yl)-4-methylphenyl]-piperidin-1-ylmethanone
CID 7686257
3,4-dihydro-2H-quinolin-1-yl-[4-(1,1-dioxothiazinan-2-yl)-3-methylphenyl]methanone
CID 7685923
2-(2,4-dimethylphenyl)thiazinane 1,1-dioxide
CID 82084355
(4-benzylpiperidin-1-yl)-[3-(1,1-dioxothiazinan-2-yl)-4-methylphenyl]methanone
CID 7517018
1-[4-[4-(1,1-dioxothiazinan-2-yl)-2,5-dimethylphenyl]sulfonylpiperazin-1-yl]ethanone
CID 39776055
(3-methyl-4-pyrrolidin-1-ylphenyl)-pyrrolidin-1-ylmethanone
CID 168513476
N-(2,5-dichlorophenyl)-4-(1,1-dioxothiazinan-2-yl)-3-methylbenzamide
CID 7499082
4-(1,1-dioxothiazinan-2-yl)-3-methyl-N-[(1R)-1-phenylethyl]benzamide
CID 7685921
N-[4-(dimethylamino)phenyl]-4-(1,1-dioxothiazinan-2-yl)-3-methylbenzamide
CID 7658997
[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-[4-[4-(hydroxymethyl)-2-methylphenyl]piperazin-1-yl]methanone
CID 71252023

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(1,1-dioxothiazinan-2-yl)-3-methylbenzoyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[4-(1,1-dioxothiazinan-2-yl)-3-methylbenzoyl]piperazin-1-yl]ethanone (CID 7685873) is 1-[4-[4-(1,1-dioxothiazinan-2-yl)-3-methylbenzoyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-(1,1-dioxothiazinan-2-yl)-3-methylbenzoyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-(1,1-dioxothiazinan-2-yl)-3-methylbenzoyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(C(=O)c2ccc(N3CCCCS3(=O)=O)c(C)c2)CC1.
What is the InChIKey of 1-[4-[4-(1,1-dioxothiazinan-2-yl)-3-methylbenzoyl]piperazin-1-yl]ethanone?
The InChIKey is GJHANWUFGYWOGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O4S/c1-14-13-16(18(23)20-10-8-19(9-11-20)15(2)22)5-6-17(14)21-7-3-4-12-26(21,24)25/h5-6,13H,3-4,7-12H2,1-2H3.
What are the key properties of 1-[4-[4-(1,1-dioxothiazinan-2-yl)-3-methylbenzoyl]piperazin-1-yl]ethanone?
1-[4-[4-(1,1-dioxothiazinan-2-yl)-3-methylbenzoyl]piperazin-1-yl]ethanone has a molecular weight of 379.48 g/mol, XLogP of 1.23, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(1,1-dioxothiazinan-2-yl)-3-methylbenzoyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 7685873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).