N-cyclobutyl-N-[4-(oxan-2-ylsulfanyl)phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine

C21H25N4OS+ — CID 91496669

IUPACN-cyclobutyl-N-[4-(oxan-2-ylsulfanyl)phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine
SMILESC1=C[N+]2(N(c3ccc(SC4CCCCO4)cc3)C3CCC3)C=NC=C2C=N1
InChIInChI=1S/C21H25N4OS/c1-2-13-26-21(6-1)27-20-9-7-18(8-10-20)24(17-4-3-5-17)25-12-11-22-14-19(25)15-23-16-25/h7-12,14-17,21H,1-6,13H2/q+1
InChIKeySZFNMXZLUDNTFK-UHFFFAOYSA-N
MW381.53 g/mol
LogP4.83
Rot. Bonds5

About N-cyclobutyl-N-[4-(oxan-2-ylsulfanyl)phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine

N-cyclobutyl-N-[4-(oxan-2-ylsulfanyl)phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine (PubChem CID 91496669) has the molecular formula C21H25N4OS+ and a molecular weight of 381.53 g/mol. Its IUPAC name is N-cyclobutyl-N-[4-(oxan-2-ylsulfanyl)phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine.

Molecular Properties

Compound NameN-cyclobutyl-N-[4-(oxan-2-ylsulfanyl)phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine
PubChem CID91496669
Molecular FormulaC21H25N4OS+
Molecular Weight381.53 g/mol
Exact Mass381.17
IUPAC NameN-cyclobutyl-N-[4-(oxan-2-ylsulfanyl)phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine
SMILESC1=C[N+]2(N(c3ccc(SC4CCCCO4)cc3)C3CCC3)C=NC=C2C=N1
InChIInChI=1S/C21H25N4OS/c1-2-13-26-21(6-1)27-20-9-7-18(8-10-20)24(17-4-3-5-17)25-12-11-22-14-19(25)15-23-16-25/h7-12,14-17,21H,1-6,13H2/q+1
InChIKeySZFNMXZLUDNTFK-UHFFFAOYSA-N
XLogP4.83
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.53
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-cyclobutyl-N-[4-(oxan-2-ylsulfanyl)phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine?
The IUPAC name of N-cyclobutyl-N-[4-(oxan-2-ylsulfanyl)phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine (CID 91496669) is N-cyclobutyl-N-[4-(oxan-2-ylsulfanyl)phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine.
What is the SMILES notation for N-cyclobutyl-N-[4-(oxan-2-ylsulfanyl)phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine?
The canonical SMILES for N-cyclobutyl-N-[4-(oxan-2-ylsulfanyl)phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine is C1=C[N+]2(N(c3ccc(SC4CCCCO4)cc3)C3CCC3)C=NC=C2C=N1.
What is the InChIKey of N-cyclobutyl-N-[4-(oxan-2-ylsulfanyl)phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine?
The InChIKey is SZFNMXZLUDNTFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N4OS/c1-2-13-26-21(6-1)27-20-9-7-18(8-10-20)24(17-4-3-5-17)25-12-11-22-14-19(25)15-23-16-25/h7-12,14-17,21H,1-6,13H2/q+1.
What are the key properties of N-cyclobutyl-N-[4-(oxan-2-ylsulfanyl)phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine?
N-cyclobutyl-N-[4-(oxan-2-ylsulfanyl)phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine has a molecular weight of 381.53 g/mol, XLogP of 4.83, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclobutyl-N-[4-(oxan-2-ylsulfanyl)phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine is sourced from PubChem (CID 91496669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).