N-[5-(3,4-dimethylphenyl)-1,3,4-thiadiazol-2-yl]-3,4-dimethylbenzamide

C19H19N3OS — CID 50993636

IUPACN-[5-(3,4-dimethylphenyl)-1,3,4-thiadiazol-2-yl]-3,4-dimethylbenzamide
SMILESCc1ccc(C(=O)Nc2nnc(-c3ccc(C)c(C)c3)s2)cc1C
InChIInChI=1S/C19H19N3OS/c1-11-5-7-15(9-13(11)3)17(23)20-19-22-21-18(24-19)16-8-6-12(2)14(4)10-16/h5-10H,1-4H3,(H,20,22,23)
InChIKeyFPNKGAYSMFEFBQ-UHFFFAOYSA-N
MW337.45 g/mol
LogP4.69
Rot. Bonds3

About N-[5-(3,4-dimethylphenyl)-1,3,4-thiadiazol-2-yl]-3,4-dimethylbenzamide

N-[5-(3,4-dimethylphenyl)-1,3,4-thiadiazol-2-yl]-3,4-dimethylbenzamide (PubChem CID 50993636) has the molecular formula C19H19N3OS and a molecular weight of 337.45 g/mol. Its IUPAC name is N-[5-(3,4-dimethylphenyl)-1,3,4-thiadiazol-2-yl]-3,4-dimethylbenzamide.

Molecular Properties

Compound NameN-[5-(3,4-dimethylphenyl)-1,3,4-thiadiazol-2-yl]-3,4-dimethylbenzamide
PubChem CID50993636
Molecular FormulaC19H19N3OS
Molecular Weight337.45 g/mol
Exact Mass337.12
IUPAC NameN-[5-(3,4-dimethylphenyl)-1,3,4-thiadiazol-2-yl]-3,4-dimethylbenzamide
SMILESCc1ccc(C(=O)Nc2nnc(-c3ccc(C)c(C)c3)s2)cc1C
InChIInChI=1S/C19H19N3OS/c1-11-5-7-15(9-13(11)3)17(23)20-19-22-21-18(24-19)16-8-6-12(2)14(4)10-16/h5-10H,1-4H3,(H,20,22,23)
InChIKeyFPNKGAYSMFEFBQ-UHFFFAOYSA-N
XLogP4.69
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.45
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[5-(3,4-dimethylphenyl)-1,3,4-thiadiazol-2-yl]-3,4-dimethylbenzamide?
The IUPAC name of N-[5-(3,4-dimethylphenyl)-1,3,4-thiadiazol-2-yl]-3,4-dimethylbenzamide (CID 50993636) is N-[5-(3,4-dimethylphenyl)-1,3,4-thiadiazol-2-yl]-3,4-dimethylbenzamide.
What is the SMILES notation for N-[5-(3,4-dimethylphenyl)-1,3,4-thiadiazol-2-yl]-3,4-dimethylbenzamide?
The canonical SMILES for N-[5-(3,4-dimethylphenyl)-1,3,4-thiadiazol-2-yl]-3,4-dimethylbenzamide is Cc1ccc(C(=O)Nc2nnc(-c3ccc(C)c(C)c3)s2)cc1C.
What is the InChIKey of N-[5-(3,4-dimethylphenyl)-1,3,4-thiadiazol-2-yl]-3,4-dimethylbenzamide?
The InChIKey is FPNKGAYSMFEFBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3OS/c1-11-5-7-15(9-13(11)3)17(23)20-19-22-21-18(24-19)16-8-6-12(2)14(4)10-16/h5-10H,1-4H3,(H,20,22,23).
What are the key properties of N-[5-(3,4-dimethylphenyl)-1,3,4-thiadiazol-2-yl]-3,4-dimethylbenzamide?
N-[5-(3,4-dimethylphenyl)-1,3,4-thiadiazol-2-yl]-3,4-dimethylbenzamide has a molecular weight of 337.45 g/mol, XLogP of 4.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3,4-dimethylphenyl)-1,3,4-thiadiazol-2-yl]-3,4-dimethylbenzamide is sourced from PubChem (CID 50993636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).