3-[(2R,5S)-5-methyloxolan-2-yl]-N-[3-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]propanamide

C17H21N3O2S — CID 99812268

IUPAC3-[(2R,5S)-5-methyloxolan-2-yl]-N-[3-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]propanamide
SMILESC[C@H]1CC[C@H](CCC(=O)Nc2cccc(-n3cc[nH]c3=S)c2)O1
InChIInChI=1S/C17H21N3O2S/c1-12-5-6-15(22-12)7-8-16(21)19-13-3-2-4-14(11-13)20-10-9-18-17(20)23/h2-4,9-12,15H,5-8H2,1H3,(H,18,23)(H,19,21)/t12-,15+/m0/s1
InChIKeyGWYPMZFYAGDKKM-SWLSCSKDSA-N
MW331.44 g/mol
LogP3.82
Rot. Bonds5

About 3-[(2R,5S)-5-methyloxolan-2-yl]-N-[3-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]propanamide

3-[(2R,5S)-5-methyloxolan-2-yl]-N-[3-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]propanamide (PubChem CID 99812268) has the molecular formula C17H21N3O2S and a molecular weight of 331.44 g/mol. Its IUPAC name is 3-[(2R,5S)-5-methyloxolan-2-yl]-N-[3-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]propanamide.

Molecular Properties

Compound Name3-[(2R,5S)-5-methyloxolan-2-yl]-N-[3-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]propanamide
PubChem CID99812268
Molecular FormulaC17H21N3O2S
Molecular Weight331.44 g/mol
Exact Mass331.14
IUPAC Name3-[(2R,5S)-5-methyloxolan-2-yl]-N-[3-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]propanamide
SMILESC[C@H]1CC[C@H](CCC(=O)Nc2cccc(-n3cc[nH]c3=S)c2)O1
InChIInChI=1S/C17H21N3O2S/c1-12-5-6-15(22-12)7-8-16(21)19-13-3-2-4-14(11-13)20-10-9-18-17(20)23/h2-4,9-12,15H,5-8H2,1H3,(H,18,23)(H,19,21)/t12-,15+/m0/s1
InChIKeyGWYPMZFYAGDKKM-SWLSCSKDSA-N
XLogP3.82
TPSA59.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2R,5S)-5-methyloxolan-2-yl]-N-[3-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]propanamide?
The IUPAC name of 3-[(2R,5S)-5-methyloxolan-2-yl]-N-[3-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]propanamide (CID 99812268) is 3-[(2R,5S)-5-methyloxolan-2-yl]-N-[3-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]propanamide.
What is the SMILES notation for 3-[(2R,5S)-5-methyloxolan-2-yl]-N-[3-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]propanamide?
The canonical SMILES for 3-[(2R,5S)-5-methyloxolan-2-yl]-N-[3-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]propanamide is C[C@H]1CC[C@H](CCC(=O)Nc2cccc(-n3cc[nH]c3=S)c2)O1.
What is the InChIKey of 3-[(2R,5S)-5-methyloxolan-2-yl]-N-[3-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]propanamide?
The InChIKey is GWYPMZFYAGDKKM-SWLSCSKDSA-N. The full InChI is InChI=1S/C17H21N3O2S/c1-12-5-6-15(22-12)7-8-16(21)19-13-3-2-4-14(11-13)20-10-9-18-17(20)23/h2-4,9-12,15H,5-8H2,1H3,(H,18,23)(H,19,21)/t12-,15+/m0/s1.
What are the key properties of 3-[(2R,5S)-5-methyloxolan-2-yl]-N-[3-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]propanamide?
3-[(2R,5S)-5-methyloxolan-2-yl]-N-[3-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]propanamide has a molecular weight of 331.44 g/mol, XLogP of 3.82, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,5S)-5-methyloxolan-2-yl]-N-[3-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]propanamide is sourced from PubChem (CID 99812268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).