N-[3-(2-chloro-3-pyridinyl)-1,2,4-thiadiazol-5-yl]-2-ethylbutanamide

C13H15ClN4OS — CID 126820399

IUPACN-[3-(2-chloro-3-pyridinyl)-1,2,4-thiadiazol-5-yl]-2-ethylbutanamide
SMILESCCC(CC)C(=O)Nc1nc(-c2cccnc2Cl)ns1
InChIInChI=1S/C13H15ClN4OS/c1-3-8(4-2)12(19)17-13-16-11(18-20-13)9-6-5-7-15-10(9)14/h5-8H,3-4H2,1-2H3,(H,16,17,18,19)
InChIKeyQVZMLTDPLVTVPW-UHFFFAOYSA-N
MW310.81 g/mol
LogP3.63
Rot. Bonds5

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

N-[3-(2-chloro-3-pyridinyl)-1,2,4-thiadiazol-5-yl]-2-ethylbutanamide (PubChem CID 126820399) has the molecular formula C13H15ClN4OS and a molecular weight of 310.81 g/mol. Its IUPAC name is N-[3-(2-chloro-3-pyridinyl)-1,2,4-thiadiazol-5-yl]-2-ethylbutanamide.

Molecular Properties

Compound NameN-[3-(2-chloro-3-pyridinyl)-1,2,4-thiadiazol-5-yl]-2-ethylbutanamide
PubChem CID126820399
Molecular FormulaC13H15ClN4OS
Molecular Weight310.81 g/mol
Exact Mass310.07
IUPAC NameN-[3-(2-chloro-3-pyridinyl)-1,2,4-thiadiazol-5-yl]-2-ethylbutanamide
SMILESCCC(CC)C(=O)Nc1nc(-c2cccnc2Cl)ns1
InChIInChI=1S/C13H15ClN4OS/c1-3-8(4-2)12(19)17-13-16-11(18-20-13)9-6-5-7-15-10(9)14/h5-8H,3-4H2,1-2H3,(H,16,17,18,19)
InChIKeyQVZMLTDPLVTVPW-UHFFFAOYSA-N
XLogP3.63
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.81
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(2-chloro-3-pyridinyl)-1,2,4-thiadiazol-5-yl]-2-ethylbutanamide?
The IUPAC name of N-[3-(2-chloro-3-pyridinyl)-1,2,4-thiadiazol-5-yl]-2-ethylbutanamide (CID 126820399) is N-[3-(2-chloro-3-pyridinyl)-1,2,4-thiadiazol-5-yl]-2-ethylbutanamide.
What is the SMILES notation for N-[3-(2-chloro-3-pyridinyl)-1,2,4-thiadiazol-5-yl]-2-ethylbutanamide?
The canonical SMILES for N-[3-(2-chloro-3-pyridinyl)-1,2,4-thiadiazol-5-yl]-2-ethylbutanamide is CCC(CC)C(=O)Nc1nc(-c2cccnc2Cl)ns1.
What is the InChIKey of N-[3-(2-chloro-3-pyridinyl)-1,2,4-thiadiazol-5-yl]-2-ethylbutanamide?
The InChIKey is QVZMLTDPLVTVPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN4OS/c1-3-8(4-2)12(19)17-13-16-11(18-20-13)9-6-5-7-15-10(9)14/h5-8H,3-4H2,1-2H3,(H,16,17,18,19).
What are the key properties of N-[3-(2-chloro-3-pyridinyl)-1,2,4-thiadiazol-5-yl]-2-ethylbutanamide?
N-[3-(2-chloro-3-pyridinyl)-1,2,4-thiadiazol-5-yl]-2-ethylbutanamide has a molecular weight of 310.81 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-chloro-3-pyridinyl)-1,2,4-thiadiazol-5-yl]-2-ethylbutanamide is sourced from PubChem (CID 126820399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).