1-[5-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,4-thiadiazol-2-yl]-3-(2-phenylethyl)urea

C16H20N4O4S — CID 46944052

IUPAC1-[5-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,4-thiadiazol-2-yl]-3-(2-phenylethyl)urea
SMILESO=C(NCCc1ccccc1)Nc1nnc([C@H]2C[C@H](O)[C@@H](CO)O2)s1
InChIInChI=1S/C16H20N4O4S/c21-9-13-11(22)8-12(24-13)14-19-20-16(25-14)18-15(23)17-7-6-10-4-2-1-3-5-10/h1-5,11-13,21-22H,6-9H2,(H2,17,18,20,23)/t11-,12+,13+/m0/s1
InChIKeyDWPHUTMKVIJMMU-YNEHKIRRSA-N
MW364.43 g/mol
LogP1.09
Rot. Bonds6

About 1-[5-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,4-thiadiazol-2-yl]-3-(2-phenylethyl)urea

1-[5-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,4-thiadiazol-2-yl]-3-(2-phenylethyl)urea (PubChem CID 46944052) has the molecular formula C16H20N4O4S and a molecular weight of 364.43 g/mol. Its IUPAC name is 1-[5-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,4-thiadiazol-2-yl]-3-(2-phenylethyl)urea.

Molecular Properties

Compound Name1-[5-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,4-thiadiazol-2-yl]-3-(2-phenylethyl)urea
PubChem CID46944052
Molecular FormulaC16H20N4O4S
Molecular Weight364.43 g/mol
Exact Mass364.12
IUPAC Name1-[5-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,4-thiadiazol-2-yl]-3-(2-phenylethyl)urea
SMILESO=C(NCCc1ccccc1)Nc1nnc([C@H]2C[C@H](O)[C@@H](CO)O2)s1
InChIInChI=1S/C16H20N4O4S/c21-9-13-11(22)8-12(24-13)14-19-20-16(25-14)18-15(23)17-7-6-10-4-2-1-3-5-10/h1-5,11-13,21-22H,6-9H2,(H2,17,18,20,23)/t11-,12+,13+/m0/s1
InChIKeyDWPHUTMKVIJMMU-YNEHKIRRSA-N
XLogP1.09
TPSA116.60 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.43
LogP ≤ 51.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,4-thiadiazol-2-yl]-3-(2-phenylethyl)urea?
The IUPAC name of 1-[5-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,4-thiadiazol-2-yl]-3-(2-phenylethyl)urea (CID 46944052) is 1-[5-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,4-thiadiazol-2-yl]-3-(2-phenylethyl)urea.
What is the SMILES notation for 1-[5-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,4-thiadiazol-2-yl]-3-(2-phenylethyl)urea?
The canonical SMILES for 1-[5-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,4-thiadiazol-2-yl]-3-(2-phenylethyl)urea is O=C(NCCc1ccccc1)Nc1nnc([C@H]2C[C@H](O)[C@@H](CO)O2)s1.
What is the InChIKey of 1-[5-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,4-thiadiazol-2-yl]-3-(2-phenylethyl)urea?
The InChIKey is DWPHUTMKVIJMMU-YNEHKIRRSA-N. The full InChI is InChI=1S/C16H20N4O4S/c21-9-13-11(22)8-12(24-13)14-19-20-16(25-14)18-15(23)17-7-6-10-4-2-1-3-5-10/h1-5,11-13,21-22H,6-9H2,(H2,17,18,20,23)/t11-,12+,13+/m0/s1.
What are the key properties of 1-[5-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,4-thiadiazol-2-yl]-3-(2-phenylethyl)urea?
1-[5-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,4-thiadiazol-2-yl]-3-(2-phenylethyl)urea has a molecular weight of 364.43 g/mol, XLogP of 1.09, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,4-thiadiazol-2-yl]-3-(2-phenylethyl)urea is sourced from PubChem (CID 46944052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).