2-(1-amino-4-phenylimidazol-2-yl)sulfanyl-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone

C25H25N5O3S2 — CID 5219365

IUPAC2-(1-amino-4-phenylimidazol-2-yl)sulfanyl-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone
SMILESNn1cc(-c2ccccc2)nc1SCC(=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1
InChIInChI=1S/C25H25N5O3S2/c26-30-17-23(20-7-2-1-3-8-20)27-25(30)34-18-24(31)28-12-14-29(15-13-28)35(32,33)22-11-10-19-6-4-5-9-21(19)16-22/h1-11,16-17H,12-15,18,26H2
InChIKeyMCKJAIWOTXICGW-UHFFFAOYSA-N
MW507.64 g/mol
LogP3.04
Rot. Bonds6

About 2-(1-amino-4-phenylimidazol-2-yl)sulfanyl-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone

2-(1-amino-4-phenylimidazol-2-yl)sulfanyl-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone (PubChem CID 5219365) has the molecular formula C25H25N5O3S2 and a molecular weight of 507.64 g/mol. Its IUPAC name is 2-(1-amino-4-phenylimidazol-2-yl)sulfanyl-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-(1-amino-4-phenylimidazol-2-yl)sulfanyl-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone
PubChem CID5219365
Molecular FormulaC25H25N5O3S2
Molecular Weight507.64 g/mol
Exact Mass507.14
IUPAC Name2-(1-amino-4-phenylimidazol-2-yl)sulfanyl-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone
SMILESNn1cc(-c2ccccc2)nc1SCC(=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1
InChIInChI=1S/C25H25N5O3S2/c26-30-17-23(20-7-2-1-3-8-20)27-25(30)34-18-24(31)28-12-14-29(15-13-28)35(32,33)22-11-10-19-6-4-5-9-21(19)16-22/h1-11,16-17H,12-15,18,26H2
InChIKeyMCKJAIWOTXICGW-UHFFFAOYSA-N
XLogP3.04
TPSA101.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.64
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(1-amino-4-phenylimidazol-2-yl)sulfanyl-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone?
The IUPAC name of 2-(1-amino-4-phenylimidazol-2-yl)sulfanyl-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone (CID 5219365) is 2-(1-amino-4-phenylimidazol-2-yl)sulfanyl-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-(1-amino-4-phenylimidazol-2-yl)sulfanyl-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-(1-amino-4-phenylimidazol-2-yl)sulfanyl-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone is Nn1cc(-c2ccccc2)nc1SCC(=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1.
What is the InChIKey of 2-(1-amino-4-phenylimidazol-2-yl)sulfanyl-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone?
The InChIKey is MCKJAIWOTXICGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O3S2/c26-30-17-23(20-7-2-1-3-8-20)27-25(30)34-18-24(31)28-12-14-29(15-13-28)35(32,33)22-11-10-19-6-4-5-9-21(19)16-22/h1-11,16-17H,12-15,18,26H2.
What are the key properties of 2-(1-amino-4-phenylimidazol-2-yl)sulfanyl-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone?
2-(1-amino-4-phenylimidazol-2-yl)sulfanyl-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone has a molecular weight of 507.64 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-amino-4-phenylimidazol-2-yl)sulfanyl-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone is sourced from PubChem (CID 5219365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).