[4-[2-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)ethyl]phenyl] 4-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]piperidine-1-carboxylate

C24H32N6O4S — CID 87878024

IUPAC[4-[2-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)ethyl]phenyl] 4-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]piperidine-1-carboxylate
SMILESCC(Sc1nn[nH]n1)C1CCN(C(=O)Oc2ccc(CCN3C(=O)CC(C)(C)CC3=O)cc2)CC1
InChIInChI=1S/C24H32N6O4S/c1-16(35-22-25-27-28-26-22)18-9-11-29(12-10-18)23(33)34-19-6-4-17(5-7-19)8-13-30-20(31)14-24(2,3)15-21(30)32/h4-7,16,18H,8-15H2,1-3H3,(H,25,26,27,28)
InChIKeyVMTGFUHWDZMLQZ-UHFFFAOYSA-N
MW500.63 g/mol
LogP3.31
Rot. Bonds7

About [4-[2-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)ethyl]phenyl] 4-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]piperidine-1-carboxylate

[4-[2-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)ethyl]phenyl] 4-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]piperidine-1-carboxylate (PubChem CID 87878024) has the molecular formula C24H32N6O4S and a molecular weight of 500.63 g/mol. Its IUPAC name is [4-[2-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)ethyl]phenyl] 4-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name[4-[2-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)ethyl]phenyl] 4-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]piperidine-1-carboxylate
PubChem CID87878024
Molecular FormulaC24H32N6O4S
Molecular Weight500.63 g/mol
Exact Mass500.22
IUPAC Name[4-[2-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)ethyl]phenyl] 4-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]piperidine-1-carboxylate
SMILESCC(Sc1nn[nH]n1)C1CCN(C(=O)Oc2ccc(CCN3C(=O)CC(C)(C)CC3=O)cc2)CC1
InChIInChI=1S/C24H32N6O4S/c1-16(35-22-25-27-28-26-22)18-9-11-29(12-10-18)23(33)34-19-6-4-17(5-7-19)8-13-30-20(31)14-24(2,3)15-21(30)32/h4-7,16,18H,8-15H2,1-3H3,(H,25,26,27,28)
InChIKeyVMTGFUHWDZMLQZ-UHFFFAOYSA-N
XLogP3.31
TPSA121.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.63
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [4-[2-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)ethyl]phenyl] 4-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[2-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)ethyl]phenyl] 4-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]piperidine-1-carboxylate?
The IUPAC name of [4-[2-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)ethyl]phenyl] 4-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]piperidine-1-carboxylate (CID 87878024) is [4-[2-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)ethyl]phenyl] 4-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]piperidine-1-carboxylate.
What is the SMILES notation for [4-[2-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)ethyl]phenyl] 4-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]piperidine-1-carboxylate?
The canonical SMILES for [4-[2-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)ethyl]phenyl] 4-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]piperidine-1-carboxylate is CC(Sc1nn[nH]n1)C1CCN(C(=O)Oc2ccc(CCN3C(=O)CC(C)(C)CC3=O)cc2)CC1.
What is the InChIKey of [4-[2-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)ethyl]phenyl] 4-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]piperidine-1-carboxylate?
The InChIKey is VMTGFUHWDZMLQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N6O4S/c1-16(35-22-25-27-28-26-22)18-9-11-29(12-10-18)23(33)34-19-6-4-17(5-7-19)8-13-30-20(31)14-24(2,3)15-21(30)32/h4-7,16,18H,8-15H2,1-3H3,(H,25,26,27,28).
What are the key properties of [4-[2-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)ethyl]phenyl] 4-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]piperidine-1-carboxylate?
[4-[2-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)ethyl]phenyl] 4-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]piperidine-1-carboxylate has a molecular weight of 500.63 g/mol, XLogP of 3.31, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)ethyl]phenyl] 4-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 87878024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).