1,1-dioxo-N-[2-[5-(5-phenyl-1H-pyrazol-4-yl)imidazol-1-yl]ethyl]thiolan-3-amine

C18H21N5O2S — CID 46980256

IUPAC1,1-dioxo-N-[2-[5-(5-phenyl-1H-pyrazol-4-yl)imidazol-1-yl]ethyl]thiolan-3-amine
SMILESO=S1(=O)CCC(NCCn2cncc2-c2cn[nH]c2-c2ccccc2)C1
InChIInChI=1S/C18H21N5O2S/c24-26(25)9-6-15(12-26)20-7-8-23-13-19-11-17(23)16-10-21-22-18(16)14-4-2-1-3-5-14/h1-5,10-11,13,15,20H,6-9,12H2,(H,21,22)
InChIKeyCJTKXIXAOQSAAS-UHFFFAOYSA-N
MW371.47 g/mol
LogP1.72
Rot. Bonds6

About 1,1-dioxo-N-[2-[5-(5-phenyl-1H-pyrazol-4-yl)imidazol-1-yl]ethyl]thiolan-3-amine

1,1-dioxo-N-[2-[5-(5-phenyl-1H-pyrazol-4-yl)imidazol-1-yl]ethyl]thiolan-3-amine (PubChem CID 46980256) has the molecular formula C18H21N5O2S and a molecular weight of 371.47 g/mol. Its IUPAC name is 1,1-dioxo-N-[2-[5-(5-phenyl-1H-pyrazol-4-yl)imidazol-1-yl]ethyl]thiolan-3-amine.

Molecular Properties

Compound Name1,1-dioxo-N-[2-[5-(5-phenyl-1H-pyrazol-4-yl)imidazol-1-yl]ethyl]thiolan-3-amine
PubChem CID46980256
Molecular FormulaC18H21N5O2S
Molecular Weight371.47 g/mol
Exact Mass371.14
IUPAC Name1,1-dioxo-N-[2-[5-(5-phenyl-1H-pyrazol-4-yl)imidazol-1-yl]ethyl]thiolan-3-amine
SMILESO=S1(=O)CCC(NCCn2cncc2-c2cn[nH]c2-c2ccccc2)C1
InChIInChI=1S/C18H21N5O2S/c24-26(25)9-6-15(12-26)20-7-8-23-13-19-11-17(23)16-10-21-22-18(16)14-4-2-1-3-5-14/h1-5,10-11,13,15,20H,6-9,12H2,(H,21,22)
InChIKeyCJTKXIXAOQSAAS-UHFFFAOYSA-N
XLogP1.72
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.47
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-N-[2-[5-(5-phenyl-1H-pyrazol-4-yl)imidazol-1-yl]ethyl]thiolan-3-amine?
The IUPAC name of 1,1-dioxo-N-[2-[5-(5-phenyl-1H-pyrazol-4-yl)imidazol-1-yl]ethyl]thiolan-3-amine (CID 46980256) is 1,1-dioxo-N-[2-[5-(5-phenyl-1H-pyrazol-4-yl)imidazol-1-yl]ethyl]thiolan-3-amine.
What is the SMILES notation for 1,1-dioxo-N-[2-[5-(5-phenyl-1H-pyrazol-4-yl)imidazol-1-yl]ethyl]thiolan-3-amine?
The canonical SMILES for 1,1-dioxo-N-[2-[5-(5-phenyl-1H-pyrazol-4-yl)imidazol-1-yl]ethyl]thiolan-3-amine is O=S1(=O)CCC(NCCn2cncc2-c2cn[nH]c2-c2ccccc2)C1.
What is the InChIKey of 1,1-dioxo-N-[2-[5-(5-phenyl-1H-pyrazol-4-yl)imidazol-1-yl]ethyl]thiolan-3-amine?
The InChIKey is CJTKXIXAOQSAAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O2S/c24-26(25)9-6-15(12-26)20-7-8-23-13-19-11-17(23)16-10-21-22-18(16)14-4-2-1-3-5-14/h1-5,10-11,13,15,20H,6-9,12H2,(H,21,22).
What are the key properties of 1,1-dioxo-N-[2-[5-(5-phenyl-1H-pyrazol-4-yl)imidazol-1-yl]ethyl]thiolan-3-amine?
1,1-dioxo-N-[2-[5-(5-phenyl-1H-pyrazol-4-yl)imidazol-1-yl]ethyl]thiolan-3-amine has a molecular weight of 371.47 g/mol, XLogP of 1.72, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-N-[2-[5-(5-phenyl-1H-pyrazol-4-yl)imidazol-1-yl]ethyl]thiolan-3-amine is sourced from PubChem (CID 46980256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).