(5-chloro-1,3,4-thiadiazol-2-yl)-(1,4-oxazepan-4-yl)methanone

C8H10ClN3O2S — CID 80619690

IUPAC(5-chloro-1,3,4-thiadiazol-2-yl)-(1,4-oxazepan-4-yl)methanone
SMILESO=C(c1nnc(Cl)s1)N1CCCOCC1
InChIInChI=1S/C8H10ClN3O2S/c9-8-11-10-6(15-8)7(13)12-2-1-4-14-5-3-12/h1-5H2
InChIKeyVLGICKXZUQPFJU-UHFFFAOYSA-N
MW247.71 g/mol
LogP1.05
Rot. Bonds1

About (5-chloro-1,3,4-thiadiazol-2-yl)-(1,4-oxazepan-4-yl)methanone

(5-chloro-1,3,4-thiadiazol-2-yl)-(1,4-oxazepan-4-yl)methanone (PubChem CID 80619690) has the molecular formula C8H10ClN3O2S and a molecular weight of 247.71 g/mol. Its IUPAC name is (5-chloro-1,3,4-thiadiazol-2-yl)-(1,4-oxazepan-4-yl)methanone.

Molecular Properties

Compound Name(5-chloro-1,3,4-thiadiazol-2-yl)-(1,4-oxazepan-4-yl)methanone
PubChem CID80619690
Molecular FormulaC8H10ClN3O2S
Molecular Weight247.71 g/mol
Exact Mass247.02
IUPAC Name(5-chloro-1,3,4-thiadiazol-2-yl)-(1,4-oxazepan-4-yl)methanone
SMILESO=C(c1nnc(Cl)s1)N1CCCOCC1
InChIInChI=1S/C8H10ClN3O2S/c9-8-11-10-6(15-8)7(13)12-2-1-4-14-5-3-12/h1-5H2
InChIKeyVLGICKXZUQPFJU-UHFFFAOYSA-N
XLogP1.05
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.71
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5-chloro-1,3,4-thiadiazol-2-yl)-(1,4-oxazepan-4-yl)methanone?
The IUPAC name of (5-chloro-1,3,4-thiadiazol-2-yl)-(1,4-oxazepan-4-yl)methanone (CID 80619690) is (5-chloro-1,3,4-thiadiazol-2-yl)-(1,4-oxazepan-4-yl)methanone.
What is the SMILES notation for (5-chloro-1,3,4-thiadiazol-2-yl)-(1,4-oxazepan-4-yl)methanone?
The canonical SMILES for (5-chloro-1,3,4-thiadiazol-2-yl)-(1,4-oxazepan-4-yl)methanone is O=C(c1nnc(Cl)s1)N1CCCOCC1.
What is the InChIKey of (5-chloro-1,3,4-thiadiazol-2-yl)-(1,4-oxazepan-4-yl)methanone?
The InChIKey is VLGICKXZUQPFJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10ClN3O2S/c9-8-11-10-6(15-8)7(13)12-2-1-4-14-5-3-12/h1-5H2.
What are the key properties of (5-chloro-1,3,4-thiadiazol-2-yl)-(1,4-oxazepan-4-yl)methanone?
(5-chloro-1,3,4-thiadiazol-2-yl)-(1,4-oxazepan-4-yl)methanone has a molecular weight of 247.71 g/mol, XLogP of 1.05, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-1,3,4-thiadiazol-2-yl)-(1,4-oxazepan-4-yl)methanone is sourced from PubChem (CID 80619690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).