[3-(1,1-dioxothiazinan-2-yl)phenyl]-(4-phenylpiperazin-1-yl)methanone

C21H25N3O3S — CID 7659007

IUPAC[3-(1,1-dioxothiazinan-2-yl)phenyl]-(4-phenylpiperazin-1-yl)methanone
SMILESO=C(c1cccc(N2CCCCS2(=O)=O)c1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C21H25N3O3S/c25-21(23-14-12-22(13-15-23)19-8-2-1-3-9-19)18-7-6-10-20(17-18)24-11-4-5-16-28(24,26)27/h1-3,6-10,17H,4-5,11-16H2
InChIKeyOWDPWBQYAVMZHC-UHFFFAOYSA-N
MW399.52 g/mol
LogP2.58
Rot. Bonds3

About [3-(1,1-dioxothiazinan-2-yl)phenyl]-(4-phenylpiperazin-1-yl)methanone

[3-(1,1-dioxothiazinan-2-yl)phenyl]-(4-phenylpiperazin-1-yl)methanone (PubChem CID 7659007) has the molecular formula C21H25N3O3S and a molecular weight of 399.52 g/mol. Its IUPAC name is [3-(1,1-dioxothiazinan-2-yl)phenyl]-(4-phenylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[3-(1,1-dioxothiazinan-2-yl)phenyl]-(4-phenylpiperazin-1-yl)methanone
PubChem CID7659007
Molecular FormulaC21H25N3O3S
Molecular Weight399.52 g/mol
Exact Mass399.16
IUPAC Name[3-(1,1-dioxothiazinan-2-yl)phenyl]-(4-phenylpiperazin-1-yl)methanone
SMILESO=C(c1cccc(N2CCCCS2(=O)=O)c1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C21H25N3O3S/c25-21(23-14-12-22(13-15-23)19-8-2-1-3-9-19)18-7-6-10-20(17-18)24-11-4-5-16-28(24,26)27/h1-3,6-10,17H,4-5,11-16H2
InChIKeyOWDPWBQYAVMZHC-UHFFFAOYSA-N
XLogP2.58
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(1,1-dioxothiazinan-2-yl)phenyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 7499097
[3-(1,1-dioxothiazinan-2-yl)phenyl]-(4-methylpiperidin-1-yl)methanone
CID 7686080
ethyl 4-[3-(1,1-dioxothiazinan-2-yl)benzoyl]piperazine-1-carboxylate
CID 7685998
1-[3-(1,1-dioxothiazinan-2-yl)benzoyl]piperidine-4-carboxamide
CID 7686132
(4-cyclopentylpiperazin-1-yl)-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methanone
CID 128926995
[4-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 55587048
4-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]-N,N-diethylpiperazine-1-carboxamide
CID 34220448
3-(1,1-dioxothiazinan-2-yl)-N-phenylbenzamide
CID 7686078
[4-(1-aminoethyl)piperidin-1-yl]-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methanone
CID 119520117
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methanone
CID 120655887
(3-bromophenyl)-(4-phenylpiperazin-1-yl)methanone
CID 1355446
[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-(2-phenylpyrrolidin-1-yl)methanone
CID 51319088

Frequently Asked Questions

What is the IUPAC name of [3-(1,1-dioxothiazinan-2-yl)phenyl]-(4-phenylpiperazin-1-yl)methanone?
The IUPAC name of [3-(1,1-dioxothiazinan-2-yl)phenyl]-(4-phenylpiperazin-1-yl)methanone (CID 7659007) is [3-(1,1-dioxothiazinan-2-yl)phenyl]-(4-phenylpiperazin-1-yl)methanone.
What is the SMILES notation for [3-(1,1-dioxothiazinan-2-yl)phenyl]-(4-phenylpiperazin-1-yl)methanone?
The canonical SMILES for [3-(1,1-dioxothiazinan-2-yl)phenyl]-(4-phenylpiperazin-1-yl)methanone is O=C(c1cccc(N2CCCCS2(=O)=O)c1)N1CCN(c2ccccc2)CC1.
What is the InChIKey of [3-(1,1-dioxothiazinan-2-yl)phenyl]-(4-phenylpiperazin-1-yl)methanone?
The InChIKey is OWDPWBQYAVMZHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3S/c25-21(23-14-12-22(13-15-23)19-8-2-1-3-9-19)18-7-6-10-20(17-18)24-11-4-5-16-28(24,26)27/h1-3,6-10,17H,4-5,11-16H2.
What are the key properties of [3-(1,1-dioxothiazinan-2-yl)phenyl]-(4-phenylpiperazin-1-yl)methanone?
[3-(1,1-dioxothiazinan-2-yl)phenyl]-(4-phenylpiperazin-1-yl)methanone has a molecular weight of 399.52 g/mol, XLogP of 2.58, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1,1-dioxothiazinan-2-yl)phenyl]-(4-phenylpiperazin-1-yl)methanone is sourced from PubChem (CID 7659007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).