1-[4-(5-bromo-1,3,4-thiadiazol-2-yl)-1,4-diazepan-1-yl]ethanone

C9H13BrN4OS — CID 64622439

IUPAC1-[4-(5-bromo-1,3,4-thiadiazol-2-yl)-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(c2nnc(Br)s2)CC1
InChIInChI=1S/C9H13BrN4OS/c1-7(15)13-3-2-4-14(6-5-13)9-12-11-8(10)16-9/h2-6H2,1H3
InChIKeyZQLCMZSERZCVSD-UHFFFAOYSA-N
MW305.20 g/mol
LogP1.36
Rot. Bonds1

About 1-[4-(5-bromo-1,3,4-thiadiazol-2-yl)-1,4-diazepan-1-yl]ethanone

1-[4-(5-bromo-1,3,4-thiadiazol-2-yl)-1,4-diazepan-1-yl]ethanone (PubChem CID 64622439) has the molecular formula C9H13BrN4OS and a molecular weight of 305.20 g/mol. Its IUPAC name is 1-[4-(5-bromo-1,3,4-thiadiazol-2-yl)-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(5-bromo-1,3,4-thiadiazol-2-yl)-1,4-diazepan-1-yl]ethanone
PubChem CID64622439
Molecular FormulaC9H13BrN4OS
Molecular Weight305.20 g/mol
Exact Mass304.00
IUPAC Name1-[4-(5-bromo-1,3,4-thiadiazol-2-yl)-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(c2nnc(Br)s2)CC1
InChIInChI=1S/C9H13BrN4OS/c1-7(15)13-3-2-4-14(6-5-13)9-12-11-8(10)16-9/h2-6H2,1H3
InChIKeyZQLCMZSERZCVSD-UHFFFAOYSA-N
XLogP1.36
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.20
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-bromo-1,3,4-thiadiazol-2-yl)-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 1-[4-(5-bromo-1,3,4-thiadiazol-2-yl)-1,4-diazepan-1-yl]ethanone (CID 64622439) is 1-[4-(5-bromo-1,3,4-thiadiazol-2-yl)-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 1-[4-(5-bromo-1,3,4-thiadiazol-2-yl)-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 1-[4-(5-bromo-1,3,4-thiadiazol-2-yl)-1,4-diazepan-1-yl]ethanone is CC(=O)N1CCCN(c2nnc(Br)s2)CC1.
What is the InChIKey of 1-[4-(5-bromo-1,3,4-thiadiazol-2-yl)-1,4-diazepan-1-yl]ethanone?
The InChIKey is ZQLCMZSERZCVSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrN4OS/c1-7(15)13-3-2-4-14(6-5-13)9-12-11-8(10)16-9/h2-6H2,1H3.
What are the key properties of 1-[4-(5-bromo-1,3,4-thiadiazol-2-yl)-1,4-diazepan-1-yl]ethanone?
1-[4-(5-bromo-1,3,4-thiadiazol-2-yl)-1,4-diazepan-1-yl]ethanone has a molecular weight of 305.20 g/mol, XLogP of 1.36, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-bromo-1,3,4-thiadiazol-2-yl)-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 64622439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).