1-(2,1,3-benzothiadiazol-5-ylmethyl)-4-[(2-fluorophenyl)methyl]-1,4-diazepan-5-one

C19H19FN4OS — CID 25365295

IUPAC1-(2,1,3-benzothiadiazol-5-ylmethyl)-4-[(2-fluorophenyl)methyl]-1,4-diazepan-5-one
SMILESO=C1CCN(Cc2ccc3nsnc3c2)CCN1Cc1ccccc1F
InChIInChI=1S/C19H19FN4OS/c20-16-4-2-1-3-15(16)13-24-10-9-23(8-7-19(24)25)12-14-5-6-17-18(11-14)22-26-21-17/h1-6,11H,7-10,12-13H2
InChIKeySHYIJNCMFCIFGX-UHFFFAOYSA-N
MW370.45 g/mol
LogP3.06
Rot. Bonds4

About 1-(2,1,3-benzothiadiazol-5-ylmethyl)-4-[(2-fluorophenyl)methyl]-1,4-diazepan-5-one

1-(2,1,3-benzothiadiazol-5-ylmethyl)-4-[(2-fluorophenyl)methyl]-1,4-diazepan-5-one (PubChem CID 25365295) has the molecular formula C19H19FN4OS and a molecular weight of 370.45 g/mol. Its IUPAC name is 1-(2,1,3-benzothiadiazol-5-ylmethyl)-4-[(2-fluorophenyl)methyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-(2,1,3-benzothiadiazol-5-ylmethyl)-4-[(2-fluorophenyl)methyl]-1,4-diazepan-5-one
PubChem CID25365295
Molecular FormulaC19H19FN4OS
Molecular Weight370.45 g/mol
Exact Mass370.13
IUPAC Name1-(2,1,3-benzothiadiazol-5-ylmethyl)-4-[(2-fluorophenyl)methyl]-1,4-diazepan-5-one
SMILESO=C1CCN(Cc2ccc3nsnc3c2)CCN1Cc1ccccc1F
InChIInChI=1S/C19H19FN4OS/c20-16-4-2-1-3-15(16)13-24-10-9-23(8-7-19(24)25)12-14-5-6-17-18(11-14)22-26-21-17/h1-6,11H,7-10,12-13H2
InChIKeySHYIJNCMFCIFGX-UHFFFAOYSA-N
XLogP3.06
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2,1,3-benzothiadiazol-5-ylmethyl)-4-[(2-fluorophenyl)methyl]-1,4-diazepan-5-one?
The IUPAC name of 1-(2,1,3-benzothiadiazol-5-ylmethyl)-4-[(2-fluorophenyl)methyl]-1,4-diazepan-5-one (CID 25365295) is 1-(2,1,3-benzothiadiazol-5-ylmethyl)-4-[(2-fluorophenyl)methyl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-(2,1,3-benzothiadiazol-5-ylmethyl)-4-[(2-fluorophenyl)methyl]-1,4-diazepan-5-one?
The canonical SMILES for 1-(2,1,3-benzothiadiazol-5-ylmethyl)-4-[(2-fluorophenyl)methyl]-1,4-diazepan-5-one is O=C1CCN(Cc2ccc3nsnc3c2)CCN1Cc1ccccc1F.
What is the InChIKey of 1-(2,1,3-benzothiadiazol-5-ylmethyl)-4-[(2-fluorophenyl)methyl]-1,4-diazepan-5-one?
The InChIKey is SHYIJNCMFCIFGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN4OS/c20-16-4-2-1-3-15(16)13-24-10-9-23(8-7-19(24)25)12-14-5-6-17-18(11-14)22-26-21-17/h1-6,11H,7-10,12-13H2.
What are the key properties of 1-(2,1,3-benzothiadiazol-5-ylmethyl)-4-[(2-fluorophenyl)methyl]-1,4-diazepan-5-one?
1-(2,1,3-benzothiadiazol-5-ylmethyl)-4-[(2-fluorophenyl)methyl]-1,4-diazepan-5-one has a molecular weight of 370.45 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,1,3-benzothiadiazol-5-ylmethyl)-4-[(2-fluorophenyl)methyl]-1,4-diazepan-5-one is sourced from PubChem (CID 25365295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).