(3S)-1,1-dioxo-N-[2-[5-(1-phenylpyrazol-4-yl)imidazol-1-yl]ethyl]thiolan-3-amine

C18H21N5O2S — CID 92628666

IUPAC(3S)-1,1-dioxo-N-[2-[5-(1-phenylpyrazol-4-yl)imidazol-1-yl]ethyl]thiolan-3-amine
SMILESO=S1(=O)CC[C@H](NCCn2cncc2-c2cnn(-c3ccccc3)c2)C1
InChIInChI=1S/C18H21N5O2S/c24-26(25)9-6-16(13-26)20-7-8-22-14-19-11-18(22)15-10-21-23(12-15)17-4-2-1-3-5-17/h1-5,10-12,14,16,20H,6-9,13H2/t16-/m0/s1
InChIKeyFZYYYLAZTKZZHZ-INIZCTEOSA-N
MW371.47 g/mol
LogP1.51
Rot. Bonds6

About (3S)-1,1-dioxo-N-[2-[5-(1-phenylpyrazol-4-yl)imidazol-1-yl]ethyl]thiolan-3-amine

(3S)-1,1-dioxo-N-[2-[5-(1-phenylpyrazol-4-yl)imidazol-1-yl]ethyl]thiolan-3-amine (PubChem CID 92628666) has the molecular formula C18H21N5O2S and a molecular weight of 371.47 g/mol. Its IUPAC name is (3S)-1,1-dioxo-N-[2-[5-(1-phenylpyrazol-4-yl)imidazol-1-yl]ethyl]thiolan-3-amine.

Molecular Properties

Compound Name(3S)-1,1-dioxo-N-[2-[5-(1-phenylpyrazol-4-yl)imidazol-1-yl]ethyl]thiolan-3-amine
PubChem CID92628666
Molecular FormulaC18H21N5O2S
Molecular Weight371.47 g/mol
Exact Mass371.14
IUPAC Name(3S)-1,1-dioxo-N-[2-[5-(1-phenylpyrazol-4-yl)imidazol-1-yl]ethyl]thiolan-3-amine
SMILESO=S1(=O)CC[C@H](NCCn2cncc2-c2cnn(-c3ccccc3)c2)C1
InChIInChI=1S/C18H21N5O2S/c24-26(25)9-6-16(13-26)20-7-8-22-14-19-11-18(22)15-10-21-23(12-15)17-4-2-1-3-5-17/h1-5,10-12,14,16,20H,6-9,13H2/t16-/m0/s1
InChIKeyFZYYYLAZTKZZHZ-INIZCTEOSA-N
XLogP1.51
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.47
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3S)-1,1-dioxo-N-[2-[5-(1-phenylpyrazol-4-yl)imidazol-1-yl]ethyl]thiolan-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-1,1-dioxo-N-[2-[5-(1-phenylpyrazol-4-yl)imidazol-1-yl]ethyl]thiolan-3-amine?
The IUPAC name of (3S)-1,1-dioxo-N-[2-[5-(1-phenylpyrazol-4-yl)imidazol-1-yl]ethyl]thiolan-3-amine (CID 92628666) is (3S)-1,1-dioxo-N-[2-[5-(1-phenylpyrazol-4-yl)imidazol-1-yl]ethyl]thiolan-3-amine.
What is the SMILES notation for (3S)-1,1-dioxo-N-[2-[5-(1-phenylpyrazol-4-yl)imidazol-1-yl]ethyl]thiolan-3-amine?
The canonical SMILES for (3S)-1,1-dioxo-N-[2-[5-(1-phenylpyrazol-4-yl)imidazol-1-yl]ethyl]thiolan-3-amine is O=S1(=O)CC[C@H](NCCn2cncc2-c2cnn(-c3ccccc3)c2)C1.
What is the InChIKey of (3S)-1,1-dioxo-N-[2-[5-(1-phenylpyrazol-4-yl)imidazol-1-yl]ethyl]thiolan-3-amine?
The InChIKey is FZYYYLAZTKZZHZ-INIZCTEOSA-N. The full InChI is InChI=1S/C18H21N5O2S/c24-26(25)9-6-16(13-26)20-7-8-22-14-19-11-18(22)15-10-21-23(12-15)17-4-2-1-3-5-17/h1-5,10-12,14,16,20H,6-9,13H2/t16-/m0/s1.
What are the key properties of (3S)-1,1-dioxo-N-[2-[5-(1-phenylpyrazol-4-yl)imidazol-1-yl]ethyl]thiolan-3-amine?
(3S)-1,1-dioxo-N-[2-[5-(1-phenylpyrazol-4-yl)imidazol-1-yl]ethyl]thiolan-3-amine has a molecular weight of 371.47 g/mol, XLogP of 1.51, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1,1-dioxo-N-[2-[5-(1-phenylpyrazol-4-yl)imidazol-1-yl]ethyl]thiolan-3-amine is sourced from PubChem (CID 92628666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).