4-[1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carbonyl]-1-(2-phenylethyl)piperazine-2,6-dione

C21H25N5O5S — CID 5308258

IUPAC4-[1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carbonyl]-1-(2-phenylethyl)piperazine-2,6-dione
SMILESO=C(C1CCCN(S(=O)(=O)c2cnc[nH]2)C1)N1CC(=O)N(CCc2ccccc2)C(=O)C1
InChIInChI=1S/C21H25N5O5S/c27-19-13-24(14-20(28)26(19)10-8-16-5-2-1-3-6-16)21(29)17-7-4-9-25(12-17)32(30,31)18-11-22-15-23-18/h1-3,5-6,11,15,17H,4,7-10,12-14H2,(H,22,23)
InChIKeyZRRQUSDXKNPWBU-UHFFFAOYSA-N
MW459.53 g/mol
LogP0.25
Rot. Bonds6

About 4-[1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carbonyl]-1-(2-phenylethyl)piperazine-2,6-dione

4-[1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carbonyl]-1-(2-phenylethyl)piperazine-2,6-dione (PubChem CID 5308258) has the molecular formula C21H25N5O5S and a molecular weight of 459.53 g/mol. Its IUPAC name is 4-[1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carbonyl]-1-(2-phenylethyl)piperazine-2,6-dione.

Molecular Properties

Compound Name4-[1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carbonyl]-1-(2-phenylethyl)piperazine-2,6-dione
PubChem CID5308258
Molecular FormulaC21H25N5O5S
Molecular Weight459.53 g/mol
Exact Mass459.16
IUPAC Name4-[1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carbonyl]-1-(2-phenylethyl)piperazine-2,6-dione
SMILESO=C(C1CCCN(S(=O)(=O)c2cnc[nH]2)C1)N1CC(=O)N(CCc2ccccc2)C(=O)C1
InChIInChI=1S/C21H25N5O5S/c27-19-13-24(14-20(28)26(19)10-8-16-5-2-1-3-6-16)21(29)17-7-4-9-25(12-17)32(30,31)18-11-22-15-23-18/h1-3,5-6,11,15,17H,4,7-10,12-14H2,(H,22,23)
InChIKeyZRRQUSDXKNPWBU-UHFFFAOYSA-N
XLogP0.25
TPSA123.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.53
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carbonyl]-1-(2-phenylethyl)piperazine-2,6-dione?
The IUPAC name of 4-[1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carbonyl]-1-(2-phenylethyl)piperazine-2,6-dione (CID 5308258) is 4-[1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carbonyl]-1-(2-phenylethyl)piperazine-2,6-dione.
What is the SMILES notation for 4-[1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carbonyl]-1-(2-phenylethyl)piperazine-2,6-dione?
The canonical SMILES for 4-[1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carbonyl]-1-(2-phenylethyl)piperazine-2,6-dione is O=C(C1CCCN(S(=O)(=O)c2cnc[nH]2)C1)N1CC(=O)N(CCc2ccccc2)C(=O)C1.
What is the InChIKey of 4-[1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carbonyl]-1-(2-phenylethyl)piperazine-2,6-dione?
The InChIKey is ZRRQUSDXKNPWBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O5S/c27-19-13-24(14-20(28)26(19)10-8-16-5-2-1-3-6-16)21(29)17-7-4-9-25(12-17)32(30,31)18-11-22-15-23-18/h1-3,5-6,11,15,17H,4,7-10,12-14H2,(H,22,23).
What are the key properties of 4-[1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carbonyl]-1-(2-phenylethyl)piperazine-2,6-dione?
4-[1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carbonyl]-1-(2-phenylethyl)piperazine-2,6-dione has a molecular weight of 459.53 g/mol, XLogP of 0.25, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carbonyl]-1-(2-phenylethyl)piperazine-2,6-dione is sourced from PubChem (CID 5308258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).