2-(3-bromophenoxy)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)propanamide

C16H20BrN3O2S — CID 19197549

IUPAC2-(3-bromophenoxy)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)propanamide
SMILESCCC(CC)c1nnc(NC(=O)C(C)Oc2cccc(Br)c2)s1
InChIInChI=1S/C16H20BrN3O2S/c1-4-11(5-2)15-19-20-16(23-15)18-14(21)10(3)22-13-8-6-7-12(17)9-13/h6-11H,4-5H2,1-3H3,(H,18,20,21)
InChIKeySEMLYCGLHMRZRD-UHFFFAOYSA-N
MW398.33 g/mol
LogP4.61
Rot. Bonds7

About 2-(3-bromophenoxy)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)propanamide

2-(3-bromophenoxy)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)propanamide (PubChem CID 19197549) has the molecular formula C16H20BrN3O2S and a molecular weight of 398.33 g/mol. Its IUPAC name is 2-(3-bromophenoxy)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)propanamide.

Molecular Properties

Compound Name2-(3-bromophenoxy)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)propanamide
PubChem CID19197549
Molecular FormulaC16H20BrN3O2S
Molecular Weight398.33 g/mol
Exact Mass397.05
IUPAC Name2-(3-bromophenoxy)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)propanamide
SMILESCCC(CC)c1nnc(NC(=O)C(C)Oc2cccc(Br)c2)s1
InChIInChI=1S/C16H20BrN3O2S/c1-4-11(5-2)15-19-20-16(23-15)18-14(21)10(3)22-13-8-6-7-12(17)9-13/h6-11H,4-5H2,1-3H3,(H,18,20,21)
InChIKeySEMLYCGLHMRZRD-UHFFFAOYSA-N
XLogP4.61
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.33
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-(3-bromophenoxy)-N-(2,6-diethylphenyl)propanamide
CID 1177372
N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)acetamide
CID 1086879
N'-[2-(3-bromophenoxy)propanoyl]-2-methylbutanehydrazide
CID 43042560
2-(3-chlorophenoxy)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)propanamide
CID 2933213
ethyl 2-[[(2S)-2-(3-bromophenoxy)propanoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 1191013
2-[2-(3-bromophenoxy)propanoylamino]-3-methylbutanamide
CID 71999443
4-bromo-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)benzamide
CID 2675832
2-(3-fluorophenoxy)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)acetamide
CID 2675897
2-(3-chlorophenoxy)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)acetamide
CID 2241620
(2R)-2-(4-bromophenoxy)-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide
CID 7346755
(2S)-2-(3-bromophenoxy)-N-(3-chlorophenyl)propanamide
CID 7818276
2-(4-bromophenoxy)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
CID 78525105

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenoxy)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)propanamide?
The IUPAC name of 2-(3-bromophenoxy)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)propanamide (CID 19197549) is 2-(3-bromophenoxy)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)propanamide.
What is the SMILES notation for 2-(3-bromophenoxy)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)propanamide?
The canonical SMILES for 2-(3-bromophenoxy)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)propanamide is CCC(CC)c1nnc(NC(=O)C(C)Oc2cccc(Br)c2)s1.
What is the InChIKey of 2-(3-bromophenoxy)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)propanamide?
The InChIKey is SEMLYCGLHMRZRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrN3O2S/c1-4-11(5-2)15-19-20-16(23-15)18-14(21)10(3)22-13-8-6-7-12(17)9-13/h6-11H,4-5H2,1-3H3,(H,18,20,21).
What are the key properties of 2-(3-bromophenoxy)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)propanamide?
2-(3-bromophenoxy)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)propanamide has a molecular weight of 398.33 g/mol, XLogP of 4.61, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenoxy)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)propanamide is sourced from PubChem (CID 19197549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).