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

C20H21N3O2S — CID 1042304

IUPAC4-tert-butyl-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]benzamide
SMILESCOc1ccc(-c2nnc(NC(=O)c3ccc(C(C)(C)C)cc3)s2)cc1
InChIInChI=1S/C20H21N3O2S/c1-20(2,3)15-9-5-13(6-10-15)17(24)21-19-23-22-18(26-19)14-7-11-16(25-4)12-8-14/h5-12H,1-4H3,(H,21,23,24)
InChIKeyPNVUCVZSKCFLAG-UHFFFAOYSA-N
MW367.47 g/mol
LogP4.76
Rot. Bonds4

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

4-tert-butyl-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 1042304) has the molecular formula C20H21N3O2S and a molecular weight of 367.47 g/mol. Its IUPAC name is 4-tert-butyl-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID1042304
Molecular FormulaC20H21N3O2S
Molecular Weight367.47 g/mol
Exact Mass367.14
IUPAC Name4-tert-butyl-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]benzamide
SMILESCOc1ccc(-c2nnc(NC(=O)c3ccc(C(C)(C)C)cc3)s2)cc1
InChIInChI=1S/C20H21N3O2S/c1-20(2,3)15-9-5-13(6-10-15)17(24)21-19-23-22-18(26-19)14-7-11-16(25-4)12-8-14/h5-12H,1-4H3,(H,21,23,24)
InChIKeyPNVUCVZSKCFLAG-UHFFFAOYSA-N
XLogP4.76
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[5-[4-(4-fluorophenoxy)phenyl]-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide
CID 139582491
2-[(4-methoxybenzoyl)amino]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 45021560
4-tert-butyl-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]benzamide
CID 1315978
N-[5-(3-fluoro-4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide
CID 73254179
(2S)-2-(4-tert-butylphenoxy)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 100721792
2-[(4-methoxybenzoyl)amino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide
CID 45022028
4-bromo-N-[5-[4-(4-bromophenoxy)phenyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 155943213
4-tert-butyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
CID 741024
4-tert-butyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 1002981
N-[5-(4-chloro-3-nitrophenyl)-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide
CID 163363703
3-[(3,4-dimethylphenyl)sulfamoyl]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-4-methylbenzamide
CID 100560370
N-[5-(2-bromophenyl)-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide
CID 163363704

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of 4-tert-butyl-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]benzamide (CID 1042304) is 4-tert-butyl-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]benzamide is COc1ccc(-c2nnc(NC(=O)c3ccc(C(C)(C)C)cc3)s2)cc1.
What is the InChIKey of 4-tert-butyl-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is PNVUCVZSKCFLAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2S/c1-20(2,3)15-9-5-13(6-10-15)17(24)21-19-23-22-18(26-19)14-7-11-16(25-4)12-8-14/h5-12H,1-4H3,(H,21,23,24).
What are the key properties of 4-tert-butyl-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]benzamide?
4-tert-butyl-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 367.47 g/mol, XLogP of 4.76, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 1042304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).