N-cyclopropyl-4-[8-(4-hydroxybutylsulfanyl)-6-phenylimidazo[1,2-a]pyrazin-3-yl]benzamide

C26H26N4O2S — CID 53373574

IUPACN-cyclopropyl-4-[8-(4-hydroxybutylsulfanyl)-6-phenylimidazo[1,2-a]pyrazin-3-yl]benzamide
SMILESO=C(NC1CC1)c1ccc(-c2cnc3c(SCCCCO)nc(-c4ccccc4)cn23)cc1
InChIInChI=1S/C26H26N4O2S/c31-14-4-5-15-33-26-24-27-16-23(30(24)17-22(29-26)18-6-2-1-3-7-18)19-8-10-20(11-9-19)25(32)28-21-12-13-21/h1-3,6-11,16-17,21,31H,4-5,12-15H2,(H,28,32)
InChIKeyRPTPSKRGRWJUQP-UHFFFAOYSA-N
MW458.59 g/mol
LogP4.82
Rot. Bonds9

About N-cyclopropyl-4-[8-(4-hydroxybutylsulfanyl)-6-phenylimidazo[1,2-a]pyrazin-3-yl]benzamide

N-cyclopropyl-4-[8-(4-hydroxybutylsulfanyl)-6-phenylimidazo[1,2-a]pyrazin-3-yl]benzamide (PubChem CID 53373574) has the molecular formula C26H26N4O2S and a molecular weight of 458.59 g/mol. Its IUPAC name is N-cyclopropyl-4-[8-(4-hydroxybutylsulfanyl)-6-phenylimidazo[1,2-a]pyrazin-3-yl]benzamide.

Molecular Properties

Compound NameN-cyclopropyl-4-[8-(4-hydroxybutylsulfanyl)-6-phenylimidazo[1,2-a]pyrazin-3-yl]benzamide
PubChem CID53373574
Molecular FormulaC26H26N4O2S
Molecular Weight458.59 g/mol
Exact Mass458.18
IUPAC NameN-cyclopropyl-4-[8-(4-hydroxybutylsulfanyl)-6-phenylimidazo[1,2-a]pyrazin-3-yl]benzamide
SMILESO=C(NC1CC1)c1ccc(-c2cnc3c(SCCCCO)nc(-c4ccccc4)cn23)cc1
InChIInChI=1S/C26H26N4O2S/c31-14-4-5-15-33-26-24-27-16-23(30(24)17-22(29-26)18-6-2-1-3-7-18)19-8-10-20(11-9-19)25(32)28-21-12-13-21/h1-3,6-11,16-17,21,31H,4-5,12-15H2,(H,28,32)
InChIKeyRPTPSKRGRWJUQP-UHFFFAOYSA-N
XLogP4.82
TPSA79.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.59
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 N-cyclopropyl-4-[8-(4-hydroxybutylsulfanyl)-6-phenylimidazo[1,2-a]pyrazin-3-yl]benzamide?
The IUPAC name of N-cyclopropyl-4-[8-(4-hydroxybutylsulfanyl)-6-phenylimidazo[1,2-a]pyrazin-3-yl]benzamide (CID 53373574) is N-cyclopropyl-4-[8-(4-hydroxybutylsulfanyl)-6-phenylimidazo[1,2-a]pyrazin-3-yl]benzamide.
What is the SMILES notation for N-cyclopropyl-4-[8-(4-hydroxybutylsulfanyl)-6-phenylimidazo[1,2-a]pyrazin-3-yl]benzamide?
The canonical SMILES for N-cyclopropyl-4-[8-(4-hydroxybutylsulfanyl)-6-phenylimidazo[1,2-a]pyrazin-3-yl]benzamide is O=C(NC1CC1)c1ccc(-c2cnc3c(SCCCCO)nc(-c4ccccc4)cn23)cc1.
What is the InChIKey of N-cyclopropyl-4-[8-(4-hydroxybutylsulfanyl)-6-phenylimidazo[1,2-a]pyrazin-3-yl]benzamide?
The InChIKey is RPTPSKRGRWJUQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O2S/c31-14-4-5-15-33-26-24-27-16-23(30(24)17-22(29-26)18-6-2-1-3-7-18)19-8-10-20(11-9-19)25(32)28-21-12-13-21/h1-3,6-11,16-17,21,31H,4-5,12-15H2,(H,28,32).
What are the key properties of N-cyclopropyl-4-[8-(4-hydroxybutylsulfanyl)-6-phenylimidazo[1,2-a]pyrazin-3-yl]benzamide?
N-cyclopropyl-4-[8-(4-hydroxybutylsulfanyl)-6-phenylimidazo[1,2-a]pyrazin-3-yl]benzamide has a molecular weight of 458.59 g/mol, XLogP of 4.82, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-[8-(4-hydroxybutylsulfanyl)-6-phenylimidazo[1,2-a]pyrazin-3-yl]benzamide is sourced from PubChem (CID 53373574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).