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

C9H12ClN3O2S — CID 80618655

IUPAC(5-chloro-1,3,4-thiadiazol-2-yl)-(3,3-dimethylmorpholin-4-yl)methanone
SMILESCC1(C)COCCN1C(=O)c1nnc(Cl)s1
InChIInChI=1S/C9H12ClN3O2S/c1-9(2)5-15-4-3-13(9)7(14)6-11-12-8(10)16-6/h3-5H2,1-2H3
InChIKeyKXJQKGNHWMVPGW-UHFFFAOYSA-N
MW261.73 g/mol
LogP1.44
Rot. Bonds1

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

(5-chloro-1,3,4-thiadiazol-2-yl)-(3,3-dimethylmorpholin-4-yl)methanone (PubChem CID 80618655) has the molecular formula C9H12ClN3O2S and a molecular weight of 261.73 g/mol. Its IUPAC name is (5-chloro-1,3,4-thiadiazol-2-yl)-(3,3-dimethylmorpholin-4-yl)methanone.

Molecular Properties

Compound Name(5-chloro-1,3,4-thiadiazol-2-yl)-(3,3-dimethylmorpholin-4-yl)methanone
PubChem CID80618655
Molecular FormulaC9H12ClN3O2S
Molecular Weight261.73 g/mol
Exact Mass261.03
IUPAC Name(5-chloro-1,3,4-thiadiazol-2-yl)-(3,3-dimethylmorpholin-4-yl)methanone
SMILESCC1(C)COCCN1C(=O)c1nnc(Cl)s1
InChIInChI=1S/C9H12ClN3O2S/c1-9(2)5-15-4-3-13(9)7(14)6-11-12-8(10)16-6/h3-5H2,1-2H3
InChIKeyKXJQKGNHWMVPGW-UHFFFAOYSA-N
XLogP1.44
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.73
LogP ≤ 51.44
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)-(3,3-dimethylmorpholin-4-yl)methanone?
The IUPAC name of (5-chloro-1,3,4-thiadiazol-2-yl)-(3,3-dimethylmorpholin-4-yl)methanone (CID 80618655) is (5-chloro-1,3,4-thiadiazol-2-yl)-(3,3-dimethylmorpholin-4-yl)methanone.
What is the SMILES notation for (5-chloro-1,3,4-thiadiazol-2-yl)-(3,3-dimethylmorpholin-4-yl)methanone?
The canonical SMILES for (5-chloro-1,3,4-thiadiazol-2-yl)-(3,3-dimethylmorpholin-4-yl)methanone is CC1(C)COCCN1C(=O)c1nnc(Cl)s1.
What is the InChIKey of (5-chloro-1,3,4-thiadiazol-2-yl)-(3,3-dimethylmorpholin-4-yl)methanone?
The InChIKey is KXJQKGNHWMVPGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN3O2S/c1-9(2)5-15-4-3-13(9)7(14)6-11-12-8(10)16-6/h3-5H2,1-2H3.
What are the key properties of (5-chloro-1,3,4-thiadiazol-2-yl)-(3,3-dimethylmorpholin-4-yl)methanone?
(5-chloro-1,3,4-thiadiazol-2-yl)-(3,3-dimethylmorpholin-4-yl)methanone has a molecular weight of 261.73 g/mol, XLogP of 1.44, 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)-(3,3-dimethylmorpholin-4-yl)methanone is sourced from PubChem (CID 80618655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).