1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]azepan-2-one

C9H12ClN3OS — CID 80609204

IUPAC1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]azepan-2-one
SMILESO=C1CCCCCN1Cc1nnc(Cl)s1
InChIInChI=1S/C9H12ClN3OS/c10-9-12-11-7(15-9)6-13-5-3-1-2-4-8(13)14/h1-6H2
InChIKeyLXCFYORRKMPLPG-UHFFFAOYSA-N
MW245.73 g/mol
LogP2.09
Rot. Bonds2

About 1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]azepan-2-one

1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]azepan-2-one (PubChem CID 80609204) has the molecular formula C9H12ClN3OS and a molecular weight of 245.73 g/mol. Its IUPAC name is 1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]azepan-2-one.

Molecular Properties

Compound Name1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]azepan-2-one
PubChem CID80609204
Molecular FormulaC9H12ClN3OS
Molecular Weight245.73 g/mol
Exact Mass245.04
IUPAC Name1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]azepan-2-one
SMILESO=C1CCCCCN1Cc1nnc(Cl)s1
InChIInChI=1S/C9H12ClN3OS/c10-9-12-11-7(15-9)6-13-5-3-1-2-4-8(13)14/h1-6H2
InChIKeyLXCFYORRKMPLPG-UHFFFAOYSA-N
XLogP2.09
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.73
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]azepan-2-one?
The IUPAC name of 1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]azepan-2-one (CID 80609204) is 1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]azepan-2-one.
What is the SMILES notation for 1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]azepan-2-one?
The canonical SMILES for 1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]azepan-2-one is O=C1CCCCCN1Cc1nnc(Cl)s1.
What is the InChIKey of 1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]azepan-2-one?
The InChIKey is LXCFYORRKMPLPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN3OS/c10-9-12-11-7(15-9)6-13-5-3-1-2-4-8(13)14/h1-6H2.
What are the key properties of 1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]azepan-2-one?
1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]azepan-2-one has a molecular weight of 245.73 g/mol, XLogP of 2.09, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]azepan-2-one is sourced from PubChem (CID 80609204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).