2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one

C20H21N3O5S — CID 1006756

IUPAC2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one
SMILESCOc1ccc(N2CCN(C(=O)CN3C(=O)c4ccccc4S3(=O)=O)CC2)cc1
InChIInChI=1S/C20H21N3O5S/c1-28-16-8-6-15(7-9-16)21-10-12-22(13-11-21)19(24)14-23-20(25)17-4-2-3-5-18(17)29(23,26)27/h2-9H,10-14H2,1H3
InChIKeyPDHNJIJFXRZRQQ-UHFFFAOYSA-N
MW415.47 g/mol
LogP1.19
Rot. Bonds4

About 2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one

2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one (PubChem CID 1006756) has the molecular formula C20H21N3O5S and a molecular weight of 415.47 g/mol. Its IUPAC name is 2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one
PubChem CID1006756
Molecular FormulaC20H21N3O5S
Molecular Weight415.47 g/mol
Exact Mass415.12
IUPAC Name2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one
SMILESCOc1ccc(N2CCN(C(=O)CN3C(=O)c4ccccc4S3(=O)=O)CC2)cc1
InChIInChI=1S/C20H21N3O5S/c1-28-16-8-6-15(7-9-16)21-10-12-22(13-11-21)19(24)14-23-20(25)17-4-2-3-5-18(17)29(23,26)27/h2-9H,10-14H2,1H3
InChIKeyPDHNJIJFXRZRQQ-UHFFFAOYSA-N
XLogP1.19
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

(5,5-Dioxo-4H-thieno[3,2-c]thiochromen-2-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 16193817
3-[1-[4-(5-Fluoro-1,1,3-trioxo-1,2-benzothiazol-2-yl)butyl]piperidin-4-yl]-1,3-benzoxazol-2-one
CID 19085829
3-[1-[4-(1,1,3-Trioxo-1,2-benzothiazol-2-yl)butyl]piperidin-4-yl]-1,3-benzoxazol-2-one
CID 19085866
6-Fluoro-3-[1-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butyl]piperidin-4-yl]-1,3-benzoxazol-2-one
CID 19085876
3-[1-[4-(5-Methoxy-1,1,3-trioxo-1,2-benzothiazol-2-yl)butyl]piperidin-4-yl]-1,3-benzoxazol-2-one
CID 19085914
3-[1-[4-(5-Methyl-1,1,3-trioxo-1,2-benzothiazol-2-yl)butyl]piperidin-4-yl]-1,3-benzoxazol-2-one
CID 19085926
2-(4-Methoxyphenyl)-1,2-benzothiazol-3-one
CID 11054313
6-Fluoro-2-(4-methoxyphenyl)-1,2-benzothiazol-3-one
CID 1519965
N-[1-(4-methoxy-benzenesulfonyl)-2,3-dihydro-1H-indol-7-yl]-benzamide
CID 25168005
N-Furan-2-ylmethyl-4-[4-(4-methoxy-phenyl)-piperazine-1-sulfonyl]-benzamide
CID 652023
2-[6-[4-(2-Methoxyphenyl)piperazin-1-yl]hexyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 155554326
2-(4-Methoxyphenyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 1091413

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The IUPAC name of 2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one (CID 1006756) is 2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The canonical SMILES for 2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one is COc1ccc(N2CCN(C(=O)CN3C(=O)c4ccccc4S3(=O)=O)CC2)cc1.
What is the InChIKey of 2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The InChIKey is PDHNJIJFXRZRQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O5S/c1-28-16-8-6-15(7-9-16)21-10-12-22(13-11-21)19(24)14-23-20(25)17-4-2-3-5-18(17)29(23,26)27/h2-9H,10-14H2,1H3.
What are the key properties of 2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one?
2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one has a molecular weight of 415.47 g/mol, XLogP of 1.19, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one is sourced from PubChem (CID 1006756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).