4-(5-chloro-1,3,4-thiadiazole-2-carbonyl)morpholine-2-carbonitrile

C8H7ClN4O2S — CID 80617856

IUPAC4-(5-chloro-1,3,4-thiadiazole-2-carbonyl)morpholine-2-carbonitrile
SMILESN#CC1CN(C(=O)c2nnc(Cl)s2)CCO1
InChIInChI=1S/C8H7ClN4O2S/c9-8-12-11-6(16-8)7(14)13-1-2-15-5(3-10)4-13/h5H,1-2,4H2
InChIKeyHWFBWLJODCWPAD-UHFFFAOYSA-N
MW258.69 g/mol
LogP0.56
Rot. Bonds1

About 4-(5-chloro-1,3,4-thiadiazole-2-carbonyl)morpholine-2-carbonitrile

4-(5-chloro-1,3,4-thiadiazole-2-carbonyl)morpholine-2-carbonitrile (PubChem CID 80617856) has the molecular formula C8H7ClN4O2S and a molecular weight of 258.69 g/mol. Its IUPAC name is 4-(5-chloro-1,3,4-thiadiazole-2-carbonyl)morpholine-2-carbonitrile.

Molecular Properties

Compound Name4-(5-chloro-1,3,4-thiadiazole-2-carbonyl)morpholine-2-carbonitrile
PubChem CID80617856
Molecular FormulaC8H7ClN4O2S
Molecular Weight258.69 g/mol
Exact Mass258.00
IUPAC Name4-(5-chloro-1,3,4-thiadiazole-2-carbonyl)morpholine-2-carbonitrile
SMILESN#CC1CN(C(=O)c2nnc(Cl)s2)CCO1
InChIInChI=1S/C8H7ClN4O2S/c9-8-12-11-6(16-8)7(14)13-1-2-15-5(3-10)4-13/h5H,1-2,4H2
InChIKeyHWFBWLJODCWPAD-UHFFFAOYSA-N
XLogP0.56
TPSA79.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.69
LogP ≤ 50.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-1,3,4-thiadiazole-2-carbonyl)morpholine-2-carbonitrile?
The IUPAC name of 4-(5-chloro-1,3,4-thiadiazole-2-carbonyl)morpholine-2-carbonitrile (CID 80617856) is 4-(5-chloro-1,3,4-thiadiazole-2-carbonyl)morpholine-2-carbonitrile.
What is the SMILES notation for 4-(5-chloro-1,3,4-thiadiazole-2-carbonyl)morpholine-2-carbonitrile?
The canonical SMILES for 4-(5-chloro-1,3,4-thiadiazole-2-carbonyl)morpholine-2-carbonitrile is N#CC1CN(C(=O)c2nnc(Cl)s2)CCO1.
What is the InChIKey of 4-(5-chloro-1,3,4-thiadiazole-2-carbonyl)morpholine-2-carbonitrile?
The InChIKey is HWFBWLJODCWPAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClN4O2S/c9-8-12-11-6(16-8)7(14)13-1-2-15-5(3-10)4-13/h5H,1-2,4H2.
What are the key properties of 4-(5-chloro-1,3,4-thiadiazole-2-carbonyl)morpholine-2-carbonitrile?
4-(5-chloro-1,3,4-thiadiazole-2-carbonyl)morpholine-2-carbonitrile has a molecular weight of 258.69 g/mol, XLogP of 0.56, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-1,3,4-thiadiazole-2-carbonyl)morpholine-2-carbonitrile is sourced from PubChem (CID 80617856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).