4-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]-N-[2-[(1,1-dioxothiolan-3-yl)amino]ethyl]benzamide

C30H34ClN5O4S — CID 118631581

IUPAC4-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]-N-[2-[(1,1-dioxothiolan-3-yl)amino]ethyl]benzamide
SMILESCCCCCn1c(-c2ccc(C(=O)NCCNC3CCS(=O)(=O)C3)cc2)cc(=O)n2cc(-c3ccc(Cl)cc3)nc12
InChIInChI=1S/C30H34ClN5O4S/c1-2-3-4-16-35-27(18-28(37)36-19-26(34-30(35)36)21-9-11-24(31)12-10-21)22-5-7-23(8-6-22)29(38)33-15-14-32-25-13-17-41(39,40)20-25/h5-12,18-19,25,32H,2-4,13-17,20H2,1H3,(H,33,38)
InChIKeyZZLKDBDQRUULQW-UHFFFAOYSA-N
MW596.15 g/mol
LogP4.18
Rot. Bonds11

About 4-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]-N-[2-[(1,1-dioxothiolan-3-yl)amino]ethyl]benzamide

4-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]-N-[2-[(1,1-dioxothiolan-3-yl)amino]ethyl]benzamide (PubChem CID 118631581) has the molecular formula C30H34ClN5O4S and a molecular weight of 596.15 g/mol. Its IUPAC name is 4-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]-N-[2-[(1,1-dioxothiolan-3-yl)amino]ethyl]benzamide.

Molecular Properties

Compound Name4-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]-N-[2-[(1,1-dioxothiolan-3-yl)amino]ethyl]benzamide
PubChem CID118631581
Molecular FormulaC30H34ClN5O4S
Molecular Weight596.15 g/mol
Exact Mass595.20
IUPAC Name4-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]-N-[2-[(1,1-dioxothiolan-3-yl)amino]ethyl]benzamide
SMILESCCCCCn1c(-c2ccc(C(=O)NCCNC3CCS(=O)(=O)C3)cc2)cc(=O)n2cc(-c3ccc(Cl)cc3)nc12
InChIInChI=1S/C30H34ClN5O4S/c1-2-3-4-16-35-27(18-28(37)36-19-26(34-30(35)36)21-9-11-24(31)12-10-21)22-5-7-23(8-6-22)29(38)33-15-14-32-25-13-17-41(39,40)20-25/h5-12,18-19,25,32H,2-4,13-17,20H2,1H3,(H,33,38)
InChIKeyZZLKDBDQRUULQW-UHFFFAOYSA-N
XLogP4.18
TPSA114.57 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.15
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]-N-[2-[(1,1-dioxothiolan-3-yl)amino]ethyl]benzamide?
The IUPAC name of 4-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]-N-[2-[(1,1-dioxothiolan-3-yl)amino]ethyl]benzamide (CID 118631581) is 4-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]-N-[2-[(1,1-dioxothiolan-3-yl)amino]ethyl]benzamide.
What is the SMILES notation for 4-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]-N-[2-[(1,1-dioxothiolan-3-yl)amino]ethyl]benzamide?
The canonical SMILES for 4-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]-N-[2-[(1,1-dioxothiolan-3-yl)amino]ethyl]benzamide is CCCCCn1c(-c2ccc(C(=O)NCCNC3CCS(=O)(=O)C3)cc2)cc(=O)n2cc(-c3ccc(Cl)cc3)nc12.
What is the InChIKey of 4-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]-N-[2-[(1,1-dioxothiolan-3-yl)amino]ethyl]benzamide?
The InChIKey is ZZLKDBDQRUULQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClN5O4S/c1-2-3-4-16-35-27(18-28(37)36-19-26(34-30(35)36)21-9-11-24(31)12-10-21)22-5-7-23(8-6-22)29(38)33-15-14-32-25-13-17-41(39,40)20-25/h5-12,18-19,25,32H,2-4,13-17,20H2,1H3,(H,33,38).
What are the key properties of 4-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]-N-[2-[(1,1-dioxothiolan-3-yl)amino]ethyl]benzamide?
4-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]-N-[2-[(1,1-dioxothiolan-3-yl)amino]ethyl]benzamide has a molecular weight of 596.15 g/mol, XLogP of 4.18, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]-N-[2-[(1,1-dioxothiolan-3-yl)amino]ethyl]benzamide is sourced from PubChem (CID 118631581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).