3-chloro-N-[5-(2-chloroethyl)-1,3,4-thiadiazol-2-yl]propanamide

C7H9Cl2N3OS — CID 50993637

IUPAC3-chloro-N-[5-(2-chloroethyl)-1,3,4-thiadiazol-2-yl]propanamide
SMILESO=C(CCCl)Nc1nnc(CCCl)s1
InChIInChI=1S/C7H9Cl2N3OS/c8-3-1-5(13)10-7-12-11-6(14-7)2-4-9/h1-4H2,(H,10,12,13)
InChIKeyVNSAFFKZJNYGNW-UHFFFAOYSA-N
MW254.14 g/mol
LogP1.89
Rot. Bonds5

About 3-chloro-N-[5-(2-chloroethyl)-1,3,4-thiadiazol-2-yl]propanamide

3-chloro-N-[5-(2-chloroethyl)-1,3,4-thiadiazol-2-yl]propanamide (PubChem CID 50993637) has the molecular formula C7H9Cl2N3OS and a molecular weight of 254.14 g/mol. Its IUPAC name is 3-chloro-N-[5-(2-chloroethyl)-1,3,4-thiadiazol-2-yl]propanamide.

Molecular Properties

Compound Name3-chloro-N-[5-(2-chloroethyl)-1,3,4-thiadiazol-2-yl]propanamide
PubChem CID50993637
Molecular FormulaC7H9Cl2N3OS
Molecular Weight254.14 g/mol
Exact Mass252.98
IUPAC Name3-chloro-N-[5-(2-chloroethyl)-1,3,4-thiadiazol-2-yl]propanamide
SMILESO=C(CCCl)Nc1nnc(CCCl)s1
InChIInChI=1S/C7H9Cl2N3OS/c8-3-1-5(13)10-7-12-11-6(14-7)2-4-9/h1-4H2,(H,10,12,13)
InChIKeyVNSAFFKZJNYGNW-UHFFFAOYSA-N
XLogP1.89
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.14
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[5-(2-chloroethyl)-1,3,4-thiadiazol-2-yl]propanamide?
The IUPAC name of 3-chloro-N-[5-(2-chloroethyl)-1,3,4-thiadiazol-2-yl]propanamide (CID 50993637) is 3-chloro-N-[5-(2-chloroethyl)-1,3,4-thiadiazol-2-yl]propanamide.
What is the SMILES notation for 3-chloro-N-[5-(2-chloroethyl)-1,3,4-thiadiazol-2-yl]propanamide?
The canonical SMILES for 3-chloro-N-[5-(2-chloroethyl)-1,3,4-thiadiazol-2-yl]propanamide is O=C(CCCl)Nc1nnc(CCCl)s1.
What is the InChIKey of 3-chloro-N-[5-(2-chloroethyl)-1,3,4-thiadiazol-2-yl]propanamide?
The InChIKey is VNSAFFKZJNYGNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9Cl2N3OS/c8-3-1-5(13)10-7-12-11-6(14-7)2-4-9/h1-4H2,(H,10,12,13).
What are the key properties of 3-chloro-N-[5-(2-chloroethyl)-1,3,4-thiadiazol-2-yl]propanamide?
3-chloro-N-[5-(2-chloroethyl)-1,3,4-thiadiazol-2-yl]propanamide has a molecular weight of 254.14 g/mol, XLogP of 1.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[5-(2-chloroethyl)-1,3,4-thiadiazol-2-yl]propanamide is sourced from PubChem (CID 50993637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).