N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-(4-chlorobenzoyl)benzamide

C20H18ClN3O2S — CID 46541850

IUPACN-(5-butyl-1,3,4-thiadiazol-2-yl)-2-(4-chlorobenzoyl)benzamide
SMILESCCCCc1nnc(NC(=O)c2ccccc2C(=O)c2ccc(Cl)cc2)s1
InChIInChI=1S/C20H18ClN3O2S/c1-2-3-8-17-23-24-20(27-17)22-19(26)16-7-5-4-6-15(16)18(25)13-9-11-14(21)12-10-13/h4-7,9-12H,2-3,8H2,1H3,(H,22,24,26)
InChIKeyJXKQDWATIYVMSU-UHFFFAOYSA-N
MW399.90 g/mol
LogP5.02
Rot. Bonds7

About N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-(4-chlorobenzoyl)benzamide

N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-(4-chlorobenzoyl)benzamide (PubChem CID 46541850) has the molecular formula C20H18ClN3O2S and a molecular weight of 399.90 g/mol. Its IUPAC name is N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-(4-chlorobenzoyl)benzamide.

Molecular Properties

Compound NameN-(5-butyl-1,3,4-thiadiazol-2-yl)-2-(4-chlorobenzoyl)benzamide
PubChem CID46541850
Molecular FormulaC20H18ClN3O2S
Molecular Weight399.90 g/mol
Exact Mass399.08
IUPAC NameN-(5-butyl-1,3,4-thiadiazol-2-yl)-2-(4-chlorobenzoyl)benzamide
SMILESCCCCc1nnc(NC(=O)c2ccccc2C(=O)c2ccc(Cl)cc2)s1
InChIInChI=1S/C20H18ClN3O2S/c1-2-3-8-17-23-24-20(27-17)22-19(26)16-7-5-4-6-15(16)18(25)13-9-11-14(21)12-10-13/h4-7,9-12H,2-3,8H2,1H3,(H,22,24,26)
InChIKeyJXKQDWATIYVMSU-UHFFFAOYSA-N
XLogP5.02
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.90
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(5-butyl-1,3,4-thiadiazol-2-yl)-2,3-dichlorobenzamide
CID 26197202
N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-methoxybenzamide
CID 40535473
N-(5-hexyl-1,3,4-thiadiazol-2-yl)-2-iodobenzamide
CID 3099838
N-(5-butyl-1,3,4-thiadiazol-2-yl)pyridine-2-carboxamide
CID 19224251
4-chloro-N-[5-(3-phenoxypropyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 17319563
N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-(tetrazol-1-yl)benzamide
CID 51153622
4-chloro-N-[5-(2-ethoxyethyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 2201164
N-(5-propyl-1,3,4-thiadiazol-2-yl)benzamide
CID 677143
4-butoxy-N-(5-butyl-1,3,4-thiadiazol-2-yl)benzamide
CID 31038665
2,3,4-trifluoro-N-(5-propyl-1,3,4-thiadiazol-2-yl)benzamide
CID 108808572
N-(5-butyl-1,3,4-thiadiazol-2-yl)quinoline-2-carboxamide
CID 26197186
N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-methoxybenzamide
CID 19172987

Frequently Asked Questions

What is the IUPAC name of N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-(4-chlorobenzoyl)benzamide?
The IUPAC name of N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-(4-chlorobenzoyl)benzamide (CID 46541850) is N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-(4-chlorobenzoyl)benzamide.
What is the SMILES notation for N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-(4-chlorobenzoyl)benzamide?
The canonical SMILES for N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-(4-chlorobenzoyl)benzamide is CCCCc1nnc(NC(=O)c2ccccc2C(=O)c2ccc(Cl)cc2)s1.
What is the InChIKey of N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-(4-chlorobenzoyl)benzamide?
The InChIKey is JXKQDWATIYVMSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O2S/c1-2-3-8-17-23-24-20(27-17)22-19(26)16-7-5-4-6-15(16)18(25)13-9-11-14(21)12-10-13/h4-7,9-12H,2-3,8H2,1H3,(H,22,24,26).
What are the key properties of N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-(4-chlorobenzoyl)benzamide?
N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-(4-chlorobenzoyl)benzamide has a molecular weight of 399.90 g/mol, XLogP of 5.02, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-(4-chlorobenzoyl)benzamide is sourced from PubChem (CID 46541850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).