N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-N-methylpropanamide

C12H12ClN3OS — CID 1451648

IUPACN-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-N-methylpropanamide
SMILESCCC(=O)N(C)c1nnc(-c2ccc(Cl)cc2)s1
InChIInChI=1S/C12H12ClN3OS/c1-3-10(17)16(2)12-15-14-11(18-12)8-4-6-9(13)7-5-8/h4-7H,3H2,1-2H3
InChIKeyOYQHONSSNPTRGH-UHFFFAOYSA-N
MW281.77 g/mol
LogP3.23
Rot. Bonds3

About N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-N-methylpropanamide

N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-N-methylpropanamide (PubChem CID 1451648) has the molecular formula C12H12ClN3OS and a molecular weight of 281.77 g/mol. Its IUPAC name is N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-N-methylpropanamide.

Molecular Properties

Compound NameN-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-N-methylpropanamide
PubChem CID1451648
Molecular FormulaC12H12ClN3OS
Molecular Weight281.77 g/mol
Exact Mass281.04
IUPAC NameN-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-N-methylpropanamide
SMILESCCC(=O)N(C)c1nnc(-c2ccc(Cl)cc2)s1
InChIInChI=1S/C12H12ClN3OS/c1-3-10(17)16(2)12-15-14-11(18-12)8-4-6-9(13)7-5-8/h4-7H,3H2,1-2H3
InChIKeyOYQHONSSNPTRGH-UHFFFAOYSA-N
XLogP3.23
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.77
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-N-methylpropanamide?
The IUPAC name of N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-N-methylpropanamide (CID 1451648) is N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-N-methylpropanamide.
What is the SMILES notation for N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-N-methylpropanamide?
The canonical SMILES for N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-N-methylpropanamide is CCC(=O)N(C)c1nnc(-c2ccc(Cl)cc2)s1.
What is the InChIKey of N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-N-methylpropanamide?
The InChIKey is OYQHONSSNPTRGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3OS/c1-3-10(17)16(2)12-15-14-11(18-12)8-4-6-9(13)7-5-8/h4-7H,3H2,1-2H3.
What are the key properties of N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-N-methylpropanamide?
N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-N-methylpropanamide has a molecular weight of 281.77 g/mol, XLogP of 3.23, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-N-methylpropanamide is sourced from PubChem (CID 1451648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).