3-bromo-N-[2-[5-(2,2-dimethylbutanoylamino)-1,3,4-thiadiazol-2-yl]ethyl]benzamide

C17H21BrN4O2S — CID 17193406

IUPAC3-bromo-N-[2-[5-(2,2-dimethylbutanoylamino)-1,3,4-thiadiazol-2-yl]ethyl]benzamide
SMILESCCC(C)(C)C(=O)Nc1nnc(CCNC(=O)c2cccc(Br)c2)s1
InChIInChI=1S/C17H21BrN4O2S/c1-4-17(2,3)15(24)20-16-22-21-13(25-16)8-9-19-14(23)11-6-5-7-12(18)10-11/h5-7,10H,4,8-9H2,1-3H3,(H,19,23)(H,20,22,24)
InChIKeyGYGUHMGGPRNKDX-UHFFFAOYSA-N
MW425.35 g/mol
LogP3.65
Rot. Bonds7

About 3-bromo-N-[2-[5-(2,2-dimethylbutanoylamino)-1,3,4-thiadiazol-2-yl]ethyl]benzamide

3-bromo-N-[2-[5-(2,2-dimethylbutanoylamino)-1,3,4-thiadiazol-2-yl]ethyl]benzamide (PubChem CID 17193406) has the molecular formula C17H21BrN4O2S and a molecular weight of 425.35 g/mol. Its IUPAC name is 3-bromo-N-[2-[5-(2,2-dimethylbutanoylamino)-1,3,4-thiadiazol-2-yl]ethyl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[2-[5-(2,2-dimethylbutanoylamino)-1,3,4-thiadiazol-2-yl]ethyl]benzamide
PubChem CID17193406
Molecular FormulaC17H21BrN4O2S
Molecular Weight425.35 g/mol
Exact Mass424.06
IUPAC Name3-bromo-N-[2-[5-(2,2-dimethylbutanoylamino)-1,3,4-thiadiazol-2-yl]ethyl]benzamide
SMILESCCC(C)(C)C(=O)Nc1nnc(CCNC(=O)c2cccc(Br)c2)s1
InChIInChI=1S/C17H21BrN4O2S/c1-4-17(2,3)15(24)20-16-22-21-13(25-16)8-9-19-14(23)11-6-5-7-12(18)10-11/h5-7,10H,4,8-9H2,1-3H3,(H,19,23)(H,20,22,24)
InChIKeyGYGUHMGGPRNKDX-UHFFFAOYSA-N
XLogP3.65
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.35
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[5-[2-[(3-bromobenzoyl)amino]ethyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide
CID 17193141
N-[5-[2-[(3-bromobenzoyl)amino]ethyl]-1,3,4-thiadiazol-2-yl]-3,4-dichlorobenzamide
CID 17193233
3-bromo-N-[2-[5-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]ethyl]benzamide
CID 17193624
N-[5-[2-[(3-bromobenzoyl)amino]ethyl]-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide
CID 17193145
N-[5-[2-[(3-bromobenzoyl)amino]ethyl]-1,3,4-thiadiazol-2-yl]-1-(2,2-dimethylpropanoyl)piperidine-4-carboxamide
CID 17224515
3-bromo-N-[2-[5-[3-[(4-bromophenyl)sulfonylamino]propanoylamino]-1,3,4-thiadiazol-2-yl]ethyl]benzamide
CID 17193876
3-bromo-N-[2-[5-[3-[(4-methylphenyl)sulfonylamino]propanoylamino]-1,3,4-thiadiazol-2-yl]ethyl]benzamide
CID 17193848
N-[5-[2-[(3-bromobenzoyl)amino]ethyl]-1,3,4-thiadiazol-2-yl]-4-methoxy-3-nitrobenzamide
CID 17193269
N-[5-[2-[(3-bromobenzoyl)amino]ethyl]-1,3,4-thiadiazol-2-yl]-1-butyl-5-oxopyrrolidine-3-carboxamide
CID 17193804
N-[2-[5-(3-chloropropanoylamino)-1,3,4-thiadiazol-2-yl]ethyl]-3-methoxybenzamide
CID 94831015
3-bromo-N-[2-(1,3-thiazol-2-yl)ethyl]benzamide
CID 49357196
N-(3-bromophenyl)-2,2-dimethylbutanamide
CID 670009

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[2-[5-(2,2-dimethylbutanoylamino)-1,3,4-thiadiazol-2-yl]ethyl]benzamide?
The IUPAC name of 3-bromo-N-[2-[5-(2,2-dimethylbutanoylamino)-1,3,4-thiadiazol-2-yl]ethyl]benzamide (CID 17193406) is 3-bromo-N-[2-[5-(2,2-dimethylbutanoylamino)-1,3,4-thiadiazol-2-yl]ethyl]benzamide.
What is the SMILES notation for 3-bromo-N-[2-[5-(2,2-dimethylbutanoylamino)-1,3,4-thiadiazol-2-yl]ethyl]benzamide?
The canonical SMILES for 3-bromo-N-[2-[5-(2,2-dimethylbutanoylamino)-1,3,4-thiadiazol-2-yl]ethyl]benzamide is CCC(C)(C)C(=O)Nc1nnc(CCNC(=O)c2cccc(Br)c2)s1.
What is the InChIKey of 3-bromo-N-[2-[5-(2,2-dimethylbutanoylamino)-1,3,4-thiadiazol-2-yl]ethyl]benzamide?
The InChIKey is GYGUHMGGPRNKDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN4O2S/c1-4-17(2,3)15(24)20-16-22-21-13(25-16)8-9-19-14(23)11-6-5-7-12(18)10-11/h5-7,10H,4,8-9H2,1-3H3,(H,19,23)(H,20,22,24).
What are the key properties of 3-bromo-N-[2-[5-(2,2-dimethylbutanoylamino)-1,3,4-thiadiazol-2-yl]ethyl]benzamide?
3-bromo-N-[2-[5-(2,2-dimethylbutanoylamino)-1,3,4-thiadiazol-2-yl]ethyl]benzamide has a molecular weight of 425.35 g/mol, XLogP of 3.65, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[2-[5-(2,2-dimethylbutanoylamino)-1,3,4-thiadiazol-2-yl]ethyl]benzamide is sourced from PubChem (CID 17193406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).