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

C9H14ClN3OS — CID 80609187

IUPAC4-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-3,3-dimethylmorpholine
SMILESCC1(C)COCCN1Cc1nnc(Cl)s1
InChIInChI=1S/C9H14ClN3OS/c1-9(2)6-14-4-3-13(9)5-7-11-12-8(10)15-7/h3-6H2,1-2H3
InChIKeyNFXKIOCCJHPXKT-UHFFFAOYSA-N
MW247.75 g/mol
LogP1.80
Rot. Bonds2

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

4-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-3,3-dimethylmorpholine (PubChem CID 80609187) has the molecular formula C9H14ClN3OS and a molecular weight of 247.75 g/mol. Its IUPAC name is 4-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-3,3-dimethylmorpholine.

Molecular Properties

Compound Name4-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-3,3-dimethylmorpholine
PubChem CID80609187
Molecular FormulaC9H14ClN3OS
Molecular Weight247.75 g/mol
Exact Mass247.05
IUPAC Name4-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-3,3-dimethylmorpholine
SMILESCC1(C)COCCN1Cc1nnc(Cl)s1
InChIInChI=1S/C9H14ClN3OS/c1-9(2)6-14-4-3-13(9)5-7-11-12-8(10)15-7/h3-6H2,1-2H3
InChIKeyNFXKIOCCJHPXKT-UHFFFAOYSA-N
XLogP1.80
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.75
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-3,3-dimethylmorpholine?
The IUPAC name of 4-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-3,3-dimethylmorpholine (CID 80609187) is 4-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-3,3-dimethylmorpholine.
What is the SMILES notation for 4-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-3,3-dimethylmorpholine?
The canonical SMILES for 4-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-3,3-dimethylmorpholine is CC1(C)COCCN1Cc1nnc(Cl)s1.
What is the InChIKey of 4-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-3,3-dimethylmorpholine?
The InChIKey is NFXKIOCCJHPXKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14ClN3OS/c1-9(2)6-14-4-3-13(9)5-7-11-12-8(10)15-7/h3-6H2,1-2H3.
What are the key properties of 4-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-3,3-dimethylmorpholine?
4-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-3,3-dimethylmorpholine has a molecular weight of 247.75 g/mol, XLogP of 1.80, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-3,3-dimethylmorpholine is sourced from PubChem (CID 80609187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).