3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-4-pyridin-2-yl-1,3-thiazol-2-one

C19H20N4O3S2 — CID 56538956

IUPAC3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-4-pyridin-2-yl-1,3-thiazol-2-one
SMILESO=c1scc(-c2ccccn2)n1CN1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C19H20N4O3S2/c24-19-23(18(14-27-19)17-8-4-5-9-20-17)15-21-10-12-22(13-11-21)28(25,26)16-6-2-1-3-7-16/h1-9,14H,10-13,15H2
InChIKeyORJUQRIMLLRZAC-UHFFFAOYSA-N
MW416.53 g/mol
LogP1.94
Rot. Bonds5

About 3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-4-pyridin-2-yl-1,3-thiazol-2-one

3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-4-pyridin-2-yl-1,3-thiazol-2-one (PubChem CID 56538956) has the molecular formula C19H20N4O3S2 and a molecular weight of 416.53 g/mol. Its IUPAC name is 3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-4-pyridin-2-yl-1,3-thiazol-2-one.

Molecular Properties

Compound Name3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-4-pyridin-2-yl-1,3-thiazol-2-one
PubChem CID56538956
Molecular FormulaC19H20N4O3S2
Molecular Weight416.53 g/mol
Exact Mass416.10
IUPAC Name3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-4-pyridin-2-yl-1,3-thiazol-2-one
SMILESO=c1scc(-c2ccccn2)n1CN1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C19H20N4O3S2/c24-19-23(18(14-27-19)17-8-4-5-9-20-17)15-21-10-12-22(13-11-21)28(25,26)16-6-2-1-3-7-16/h1-9,14H,10-13,15H2
InChIKeyORJUQRIMLLRZAC-UHFFFAOYSA-N
XLogP1.94
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-[[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-4-pyridin-2-yl-1,3-thiazol-2-one
CID 56584620
2-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-4-thiophen-2-yl-1,3-thiazole
CID 30463840
5-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]quinoxaline
CID 56893355
3-[4-(pyridin-2-ylmethyl)piperazin-1-yl]sulfonylbenzonitrile
CID 46646959
2-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-5-methyl-1,3,4-thiadiazole
CID 118795800
4-(benzenesulfonyl)-2-pyridin-2-ylmorpholine
CID 110270736
1-(benzenesulfonyl)-4-[2-(2-ethylimidazol-1-yl)ethyl]piperazine
CID 90561892
1-(4-chlorophenyl)sulfonyl-4-(2-pyridin-2-ylethyl)piperazine
CID 27175600
1-(benzenesulfonyl)-4-(5-pyridin-4-yl-1H-pyrazol-3-yl)piperazine
CID 53181823
1,3-bis(benzenesulfonyl)imidazolidine
CID 1354022
1-(benzenesulfonyl)-4-[(2-butyl-1H-imidazol-5-yl)methyl]piperazine
CID 56906121
2-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-2-azaspiro[4.4]nonane-1,3-dione
CID 9243588

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-4-pyridin-2-yl-1,3-thiazol-2-one?
The IUPAC name of 3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-4-pyridin-2-yl-1,3-thiazol-2-one (CID 56538956) is 3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-4-pyridin-2-yl-1,3-thiazol-2-one.
What is the SMILES notation for 3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-4-pyridin-2-yl-1,3-thiazol-2-one?
The canonical SMILES for 3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-4-pyridin-2-yl-1,3-thiazol-2-one is O=c1scc(-c2ccccn2)n1CN1CCN(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of 3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-4-pyridin-2-yl-1,3-thiazol-2-one?
The InChIKey is ORJUQRIMLLRZAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O3S2/c24-19-23(18(14-27-19)17-8-4-5-9-20-17)15-21-10-12-22(13-11-21)28(25,26)16-6-2-1-3-7-16/h1-9,14H,10-13,15H2.
What are the key properties of 3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-4-pyridin-2-yl-1,3-thiazol-2-one?
3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-4-pyridin-2-yl-1,3-thiazol-2-one has a molecular weight of 416.53 g/mol, XLogP of 1.94, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-4-pyridin-2-yl-1,3-thiazol-2-one is sourced from PubChem (CID 56538956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).