3-phenyl-1-(1,3-thiazol-2-ylmethyl)-1,4-diazepane-2,5-dione

C15H15N3O2S — CID 64965757

IUPAC3-phenyl-1-(1,3-thiazol-2-ylmethyl)-1,4-diazepane-2,5-dione
SMILESO=C1CCN(Cc2nccs2)C(=O)C(c2ccccc2)N1
InChIInChI=1S/C15H15N3O2S/c19-12-6-8-18(10-13-16-7-9-21-13)15(20)14(17-12)11-4-2-1-3-5-11/h1-5,7,9,14H,6,8,10H2,(H,17,19)
InChIKeyHYXYGORRJVTCJA-UHFFFAOYSA-N
MW301.37 g/mol
LogP1.73
Rot. Bonds3

About 3-phenyl-1-(1,3-thiazol-2-ylmethyl)-1,4-diazepane-2,5-dione

3-phenyl-1-(1,3-thiazol-2-ylmethyl)-1,4-diazepane-2,5-dione (PubChem CID 64965757) has the molecular formula C15H15N3O2S and a molecular weight of 301.37 g/mol. Its IUPAC name is 3-phenyl-1-(1,3-thiazol-2-ylmethyl)-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name3-phenyl-1-(1,3-thiazol-2-ylmethyl)-1,4-diazepane-2,5-dione
PubChem CID64965757
Molecular FormulaC15H15N3O2S
Molecular Weight301.37 g/mol
Exact Mass301.09
IUPAC Name3-phenyl-1-(1,3-thiazol-2-ylmethyl)-1,4-diazepane-2,5-dione
SMILESO=C1CCN(Cc2nccs2)C(=O)C(c2ccccc2)N1
InChIInChI=1S/C15H15N3O2S/c19-12-6-8-18(10-13-16-7-9-21-13)15(20)14(17-12)11-4-2-1-3-5-11/h1-5,7,9,14H,6,8,10H2,(H,17,19)
InChIKeyHYXYGORRJVTCJA-UHFFFAOYSA-N
XLogP1.73
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-1-(1,3-thiazol-2-ylmethyl)-1,4-diazepane-2,5-dione?
The IUPAC name of 3-phenyl-1-(1,3-thiazol-2-ylmethyl)-1,4-diazepane-2,5-dione (CID 64965757) is 3-phenyl-1-(1,3-thiazol-2-ylmethyl)-1,4-diazepane-2,5-dione.
What is the SMILES notation for 3-phenyl-1-(1,3-thiazol-2-ylmethyl)-1,4-diazepane-2,5-dione?
The canonical SMILES for 3-phenyl-1-(1,3-thiazol-2-ylmethyl)-1,4-diazepane-2,5-dione is O=C1CCN(Cc2nccs2)C(=O)C(c2ccccc2)N1.
What is the InChIKey of 3-phenyl-1-(1,3-thiazol-2-ylmethyl)-1,4-diazepane-2,5-dione?
The InChIKey is HYXYGORRJVTCJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O2S/c19-12-6-8-18(10-13-16-7-9-21-13)15(20)14(17-12)11-4-2-1-3-5-11/h1-5,7,9,14H,6,8,10H2,(H,17,19).
What are the key properties of 3-phenyl-1-(1,3-thiazol-2-ylmethyl)-1,4-diazepane-2,5-dione?
3-phenyl-1-(1,3-thiazol-2-ylmethyl)-1,4-diazepane-2,5-dione has a molecular weight of 301.37 g/mol, XLogP of 1.73, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-1-(1,3-thiazol-2-ylmethyl)-1,4-diazepane-2,5-dione is sourced from PubChem (CID 64965757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).