4-benzamido-N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]benzamide

C21H22N4O2S — CID 17153333

IUPAC4-benzamido-N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]benzamide
SMILESCC(C)(C)Cc1nnc(NC(=O)c2ccc(NC(=O)c3ccccc3)cc2)s1
InChIInChI=1S/C21H22N4O2S/c1-21(2,3)13-17-24-25-20(28-17)23-19(27)15-9-11-16(12-10-15)22-18(26)14-7-5-4-6-8-14/h4-12H,13H2,1-3H3,(H,22,26)(H,23,25,27)
InChIKeyIKXKXOXPIWTQRJ-UHFFFAOYSA-N
MW394.50 g/mol
LogP4.63
Rot. Bonds5

About 4-benzamido-N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]benzamide

4-benzamido-N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 17153333) has the molecular formula C21H22N4O2S and a molecular weight of 394.50 g/mol. Its IUPAC name is 4-benzamido-N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound Name4-benzamido-N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID17153333
Molecular FormulaC21H22N4O2S
Molecular Weight394.50 g/mol
Exact Mass394.15
IUPAC Name4-benzamido-N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]benzamide
SMILESCC(C)(C)Cc1nnc(NC(=O)c2ccc(NC(=O)c3ccccc3)cc2)s1
InChIInChI=1S/C21H22N4O2S/c1-21(2,3)13-17-24-25-20(28-17)23-19(27)15-9-11-16(12-10-15)22-18(26)14-7-5-4-6-8-14/h4-12H,13H2,1-3H3,(H,22,26)(H,23,25,27)
InChIKeyIKXKXOXPIWTQRJ-UHFFFAOYSA-N
XLogP4.63
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-3-fluorobenzamide
CID 769224
N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-3-iodobenzamide
CID 1213815
4-benzamido-N-[5-(phenylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 17153411
N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-2-methylbenzamide
CID 769140
N-(5-propyl-1,3,4-thiadiazol-2-yl)benzamide
CID 677143
[4-[(5-benzyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]carbamic acid
CID 68739824
N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide
CID 795327
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-phenylbenzamide
CID 745401
N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
CID 769200
N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-2,6-dimethoxybenzamide
CID 777660
3-(5-benzamido-1,3,4-thiadiazol-2-yl)propanoic acid
CID 82058157
N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-2-ethylsulfanylbenzamide
CID 1230832

Frequently Asked Questions

What is the IUPAC name of 4-benzamido-N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of 4-benzamido-N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]benzamide (CID 17153333) is 4-benzamido-N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for 4-benzamido-N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for 4-benzamido-N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]benzamide is CC(C)(C)Cc1nnc(NC(=O)c2ccc(NC(=O)c3ccccc3)cc2)s1.
What is the InChIKey of 4-benzamido-N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is IKXKXOXPIWTQRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2S/c1-21(2,3)13-17-24-25-20(28-17)23-19(27)15-9-11-16(12-10-15)22-18(26)14-7-5-4-6-8-14/h4-12H,13H2,1-3H3,(H,22,26)(H,23,25,27).
What are the key properties of 4-benzamido-N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]benzamide?
4-benzamido-N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 394.50 g/mol, XLogP of 4.63, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzamido-N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 17153333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).