4-tert-butyl-N-[5-(4-chlorophenyl)-1,2,4-thiadiazol-3-yl]benzamide

C19H18ClN3OS — CID 2212627

IUPAC4-tert-butyl-N-[5-(4-chlorophenyl)-1,2,4-thiadiazol-3-yl]benzamide
SMILESCC(C)(C)c1ccc(C(=O)Nc2nsc(-c3ccc(Cl)cc3)n2)cc1
InChIInChI=1S/C19H18ClN3OS/c1-19(2,3)14-8-4-12(5-9-14)16(24)21-18-22-17(25-23-18)13-6-10-15(20)11-7-13/h4-11H,1-3H3,(H,21,23,24)
InChIKeyXXPDAYLTJMLIFR-UHFFFAOYSA-N
MW371.89 g/mol
LogP5.41
Rot. Bonds3

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

4-tert-butyl-N-[5-(4-chlorophenyl)-1,2,4-thiadiazol-3-yl]benzamide (PubChem CID 2212627) has the molecular formula C19H18ClN3OS and a molecular weight of 371.89 g/mol. Its IUPAC name is 4-tert-butyl-N-[5-(4-chlorophenyl)-1,2,4-thiadiazol-3-yl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[5-(4-chlorophenyl)-1,2,4-thiadiazol-3-yl]benzamide
PubChem CID2212627
Molecular FormulaC19H18ClN3OS
Molecular Weight371.89 g/mol
Exact Mass371.09
IUPAC Name4-tert-butyl-N-[5-(4-chlorophenyl)-1,2,4-thiadiazol-3-yl]benzamide
SMILESCC(C)(C)c1ccc(C(=O)Nc2nsc(-c3ccc(Cl)cc3)n2)cc1
InChIInChI=1S/C19H18ClN3OS/c1-19(2,3)14-8-4-12(5-9-14)16(24)21-18-22-17(25-23-18)13-6-10-15(20)11-7-13/h4-11H,1-3H3,(H,21,23,24)
InChIKeyXXPDAYLTJMLIFR-UHFFFAOYSA-N
XLogP5.41
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.89
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[5-[[2-(4-Fluorophenyl)-2-methylpropyl]amino]-1,2,4-thiadiazol-3-yl]benzamide
CID 70975227
4-methyl-N-(3-phenyl-1,2,4-thiadiazol-5-yl)benzamide
CID 2241546
4-chloro-N-(3-phenyl-1,2,4-thiadiazol-5-yl)benzamide
CID 2241547
N-[5-(4-chlorophenyl)-1,2,4-thiadiazol-3-yl]-2-fluorobenzamide
CID 4182317
4-methyl-N-(5-phenyl-1,2,4-thiadiazol-3-yl)benzamide
CID 852346
2-chloro-N-(3-phenyl-1,2,4-thiadiazol-5-yl)benzamide
CID 852349
3,5-di-tert-butyl-N-(5-phenyl-1,2,4-thiadiazol-3-yl)benzamide
CID 1640969
3,5-di-tert-butyl-N-(3-phenyl-1,2,4-thiadiazol-5-yl)benzamide
CID 2241543
2-methyl-N-(3-phenyl-1,2,4-thiadiazol-5-yl)benzamide
CID 2241549
4-chloro-N-[3-(4-fluorophenyl)-1,2,4-thiadiazol-5-yl]benzamide
CID 16453270
2-(4-chlorophenyl)-N-[3-(4-fluorophenyl)-1,2,4-thiadiazol-5-yl]acetamide
CID 16453278
N-[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]-3-fluoro-4-methylbenzamide
CID 72137531

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[5-(4-chlorophenyl)-1,2,4-thiadiazol-3-yl]benzamide?
The IUPAC name of 4-tert-butyl-N-[5-(4-chlorophenyl)-1,2,4-thiadiazol-3-yl]benzamide (CID 2212627) is 4-tert-butyl-N-[5-(4-chlorophenyl)-1,2,4-thiadiazol-3-yl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[5-(4-chlorophenyl)-1,2,4-thiadiazol-3-yl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[5-(4-chlorophenyl)-1,2,4-thiadiazol-3-yl]benzamide is CC(C)(C)c1ccc(C(=O)Nc2nsc(-c3ccc(Cl)cc3)n2)cc1.
What is the InChIKey of 4-tert-butyl-N-[5-(4-chlorophenyl)-1,2,4-thiadiazol-3-yl]benzamide?
The InChIKey is XXPDAYLTJMLIFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3OS/c1-19(2,3)14-8-4-12(5-9-14)16(24)21-18-22-17(25-23-18)13-6-10-15(20)11-7-13/h4-11H,1-3H3,(H,21,23,24).
What are the key properties of 4-tert-butyl-N-[5-(4-chlorophenyl)-1,2,4-thiadiazol-3-yl]benzamide?
4-tert-butyl-N-[5-(4-chlorophenyl)-1,2,4-thiadiazol-3-yl]benzamide has a molecular weight of 371.89 g/mol, XLogP of 5.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[5-(4-chlorophenyl)-1,2,4-thiadiazol-3-yl]benzamide is sourced from PubChem (CID 2212627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).