4-benzyl-2-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-1,2,4-thiadiazolidine-3,5-dione

C22H27N5O2S — CID 175340207

IUPAC4-benzyl-2-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-1,2,4-thiadiazolidine-3,5-dione
SMILESO=c1sn(CCCCN2CCN(c3ccccn3)CC2)c(=O)n1Cc1ccccc1
InChIInChI=1S/C22H27N5O2S/c28-21-26(18-19-8-2-1-3-9-19)22(29)30-27(21)13-7-6-12-24-14-16-25(17-15-24)20-10-4-5-11-23-20/h1-5,8-11H,6-7,12-18H2
InChIKeyKRBAFKSQOCYONW-UHFFFAOYSA-N
MW425.56 g/mol
LogP2.12
Rot. Bonds8

About 4-benzyl-2-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-1,2,4-thiadiazolidine-3,5-dione

4-benzyl-2-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-1,2,4-thiadiazolidine-3,5-dione (PubChem CID 175340207) has the molecular formula C22H27N5O2S and a molecular weight of 425.56 g/mol. Its IUPAC name is 4-benzyl-2-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-1,2,4-thiadiazolidine-3,5-dione.

Molecular Properties

Compound Name4-benzyl-2-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-1,2,4-thiadiazolidine-3,5-dione
PubChem CID175340207
Molecular FormulaC22H27N5O2S
Molecular Weight425.56 g/mol
Exact Mass425.19
IUPAC Name4-benzyl-2-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-1,2,4-thiadiazolidine-3,5-dione
SMILESO=c1sn(CCCCN2CCN(c3ccccn3)CC2)c(=O)n1Cc1ccccc1
InChIInChI=1S/C22H27N5O2S/c28-21-26(18-19-8-2-1-3-9-19)22(29)30-27(21)13-7-6-12-24-14-16-25(17-15-24)20-10-4-5-11-23-20/h1-5,8-11H,6-7,12-18H2
InChIKeyKRBAFKSQOCYONW-UHFFFAOYSA-N
XLogP2.12
TPSA63.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.56
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(5-chloropentyl)-4-pyridin-2-ylpiperazine
CID 61288750
4-(4-pyridin-2-ylpiperazin-1-yl)butanamide
CID 68740274
7-(4-pyridin-2-ylpiperazin-1-yl)heptan-1-amine
CID 28598378
3-(4-pyridin-2-ylpiperazin-1-yl)propan-1-amine
CID 14854856
4-benzyl-2-(2-phenylethyl)-1,2,4-thiadiazolidine-3,5-dione;methane
CID 157242048
4-phenyl-2-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]pyrido[1,2-c]pyrimidine-1,3-dione;hydrochloride
CID 11656141
4,10-bis[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone
CID 10652152
2-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3H-1,2-benzothiazin-4-one
CID 57085480
2-butyl-1,3-dimethyl-5-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]pyrrolo[3,4-c]pyrrole-4,6-dione
CID 3073720
1-(2-bromoethyl)-4-pyridin-2-ylpiperazine
CID 61288555
3-(4-pyridin-2-ylpiperazin-1-yl)propanamide;dihydrochloride
CID 11971564
4-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]morpholine
CID 13345110

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-2-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-1,2,4-thiadiazolidine-3,5-dione?
The IUPAC name of 4-benzyl-2-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-1,2,4-thiadiazolidine-3,5-dione (CID 175340207) is 4-benzyl-2-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-1,2,4-thiadiazolidine-3,5-dione.
What is the SMILES notation for 4-benzyl-2-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-1,2,4-thiadiazolidine-3,5-dione?
The canonical SMILES for 4-benzyl-2-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-1,2,4-thiadiazolidine-3,5-dione is O=c1sn(CCCCN2CCN(c3ccccn3)CC2)c(=O)n1Cc1ccccc1.
What is the InChIKey of 4-benzyl-2-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-1,2,4-thiadiazolidine-3,5-dione?
The InChIKey is KRBAFKSQOCYONW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O2S/c28-21-26(18-19-8-2-1-3-9-19)22(29)30-27(21)13-7-6-12-24-14-16-25(17-15-24)20-10-4-5-11-23-20/h1-5,8-11H,6-7,12-18H2.
What are the key properties of 4-benzyl-2-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-1,2,4-thiadiazolidine-3,5-dione?
4-benzyl-2-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-1,2,4-thiadiazolidine-3,5-dione has a molecular weight of 425.56 g/mol, XLogP of 2.12, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-2-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-1,2,4-thiadiazolidine-3,5-dione is sourced from PubChem (CID 175340207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).