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

C20H21N3OS — CID 1002981

IUPAC4-tert-butyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]benzamide
SMILESCc1cccc(-c2nnc(NC(=O)c3ccc(C(C)(C)C)cc3)s2)c1
InChIInChI=1S/C20H21N3OS/c1-13-6-5-7-15(12-13)18-22-23-19(25-18)21-17(24)14-8-10-16(11-9-14)20(2,3)4/h5-12H,1-4H3,(H,21,23,24)
InChIKeyFPORWBMQVDWFSG-UHFFFAOYSA-N
MW351.48 g/mol
LogP5.06
Rot. Bonds3

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

4-tert-butyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 1002981) has the molecular formula C20H21N3OS and a molecular weight of 351.48 g/mol. Its IUPAC name is 4-tert-butyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID1002981
Molecular FormulaC20H21N3OS
Molecular Weight351.48 g/mol
Exact Mass351.14
IUPAC Name4-tert-butyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]benzamide
SMILESCc1cccc(-c2nnc(NC(=O)c3ccc(C(C)(C)C)cc3)s2)c1
InChIInChI=1S/C20H21N3OS/c1-13-6-5-7-15(12-13)18-22-23-19(25-18)21-17(24)14-8-10-16(11-9-14)20(2,3)4/h5-12H,1-4H3,(H,21,23,24)
InChIKeyFPORWBMQVDWFSG-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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Related Compounds

4-chloro-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 977301
3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 4191834
4-tert-butyl-N-[(2R)-1-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 93100143
3-methyl-N-[4-[(5-phenyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]benzamide
CID 45020577
4-tert-butyl-N-[5-(2,4,6-trimethylphenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 3558072
N-[5-(3-aminophenyl)-1,3,4-thiadiazol-2-yl]-3-methylbenzamide
CID 82176812
4-tert-butyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
CID 741024
N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide
CID 4191915
2-bromo-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 4191838
N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-(trifluoromethyl)benzamide
CID 4111551
4-tert-butyl-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 1042304
2-[(4-tert-butylphenyl)sulfonylamino]-3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 4525349

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of 4-tert-butyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]benzamide (CID 1002981) is 4-tert-butyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]benzamide is Cc1cccc(-c2nnc(NC(=O)c3ccc(C(C)(C)C)cc3)s2)c1.
What is the InChIKey of 4-tert-butyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is FPORWBMQVDWFSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3OS/c1-13-6-5-7-15(12-13)18-22-23-19(25-18)21-17(24)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 4-tert-butyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]benzamide?
4-tert-butyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]benzamide 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 4-tert-butyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 1002981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).