N-[5-(4-tert-butylphenyl)-1,3,4-thiadiazol-2-yl]-3-methylbenzamide

C20H21N3OS — CID 1123721

IUPACN-[5-(4-tert-butylphenyl)-1,3,4-thiadiazol-2-yl]-3-methylbenzamide
SMILESCc1cccc(C(=O)Nc2nnc(-c3ccc(C(C)(C)C)cc3)s2)c1
InChIInChI=1S/C20H21N3OS/c1-13-6-5-7-15(12-13)17(24)21-19-23-22-18(25-19)14-8-10-16(11-9-14)20(2,3)4/h5-12H,1-4H3,(H,21,23,24)
InChIKeyMATLLOFWKDJLHC-UHFFFAOYSA-N
MW351.48 g/mol
LogP5.06
Rot. Bonds3

About N-[5-(4-tert-butylphenyl)-1,3,4-thiadiazol-2-yl]-3-methylbenzamide

N-[5-(4-tert-butylphenyl)-1,3,4-thiadiazol-2-yl]-3-methylbenzamide (PubChem CID 1123721) has the molecular formula C20H21N3OS and a molecular weight of 351.48 g/mol. Its IUPAC name is N-[5-(4-tert-butylphenyl)-1,3,4-thiadiazol-2-yl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[5-(4-tert-butylphenyl)-1,3,4-thiadiazol-2-yl]-3-methylbenzamide
PubChem CID1123721
Molecular FormulaC20H21N3OS
Molecular Weight351.48 g/mol
Exact Mass351.14
IUPAC NameN-[5-(4-tert-butylphenyl)-1,3,4-thiadiazol-2-yl]-3-methylbenzamide
SMILESCc1cccc(C(=O)Nc2nnc(-c3ccc(C(C)(C)C)cc3)s2)c1
InChIInChI=1S/C20H21N3OS/c1-13-6-5-7-15(12-13)17(24)21-19-23-22-18(25-19)14-8-10-16(11-9-14)20(2,3)4/h5-12H,1-4H3,(H,21,23,24)
InChIKeyMATLLOFWKDJLHC-UHFFFAOYSA-N
XLogP5.06
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.48
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[5-(4-tert-butylphenyl)-1,3,4-thiadiazol-2-yl]-3-methylbenzamide?
The IUPAC name of N-[5-(4-tert-butylphenyl)-1,3,4-thiadiazol-2-yl]-3-methylbenzamide (CID 1123721) is N-[5-(4-tert-butylphenyl)-1,3,4-thiadiazol-2-yl]-3-methylbenzamide.
What is the SMILES notation for N-[5-(4-tert-butylphenyl)-1,3,4-thiadiazol-2-yl]-3-methylbenzamide?
The canonical SMILES for N-[5-(4-tert-butylphenyl)-1,3,4-thiadiazol-2-yl]-3-methylbenzamide is Cc1cccc(C(=O)Nc2nnc(-c3ccc(C(C)(C)C)cc3)s2)c1.
What is the InChIKey of N-[5-(4-tert-butylphenyl)-1,3,4-thiadiazol-2-yl]-3-methylbenzamide?
The InChIKey is MATLLOFWKDJLHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3OS/c1-13-6-5-7-15(12-13)17(24)21-19-23-22-18(25-19)14-8-10-16(11-9-14)20(2,3)4/h5-12H,1-4H3,(H,21,23,24).
What are the key properties of N-[5-(4-tert-butylphenyl)-1,3,4-thiadiazol-2-yl]-3-methylbenzamide?
N-[5-(4-tert-butylphenyl)-1,3,4-thiadiazol-2-yl]-3-methylbenzamide has a molecular weight of 351.48 g/mol, XLogP of 5.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-tert-butylphenyl)-1,3,4-thiadiazol-2-yl]-3-methylbenzamide is sourced from PubChem (CID 1123721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).