N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-N'-(1,3-thiazol-2-yl)butanediamide

C15H14BrF2N3O3S — CID 86876414

IUPACN-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-N'-(1,3-thiazol-2-yl)butanediamide
SMILESO=C(CCC(=O)Nc1nccs1)NCc1cc(Br)ccc1OC(F)F
InChIInChI=1S/C15H14BrF2N3O3S/c16-10-1-2-11(24-14(17)18)9(7-10)8-20-12(22)3-4-13(23)21-15-19-5-6-25-15/h1-2,5-7,14H,3-4,8H2,(H,20,22)(H,19,21,23)
InChIKeyOZONZUKHCXGPPA-UHFFFAOYSA-N
MW434.26 g/mol
LogP3.54
Rot. Bonds8

About N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-N'-(1,3-thiazol-2-yl)butanediamide

N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-N'-(1,3-thiazol-2-yl)butanediamide (PubChem CID 86876414) has the molecular formula C15H14BrF2N3O3S and a molecular weight of 434.26 g/mol. Its IUPAC name is N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-N'-(1,3-thiazol-2-yl)butanediamide.

Molecular Properties

Compound NameN-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-N'-(1,3-thiazol-2-yl)butanediamide
PubChem CID86876414
Molecular FormulaC15H14BrF2N3O3S
Molecular Weight434.26 g/mol
Exact Mass432.99
IUPAC NameN-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-N'-(1,3-thiazol-2-yl)butanediamide
SMILESO=C(CCC(=O)Nc1nccs1)NCc1cc(Br)ccc1OC(F)F
InChIInChI=1S/C15H14BrF2N3O3S/c16-10-1-2-11(24-14(17)18)9(7-10)8-20-12(22)3-4-13(23)21-15-19-5-6-25-15/h1-2,5-7,14H,3-4,8H2,(H,20,22)(H,19,21,23)
InChIKeyOZONZUKHCXGPPA-UHFFFAOYSA-N
XLogP3.54
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.26
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-amino-N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]butanamide
CID 119313649
2-(4-bromo-2-ethylphenoxy)-N-(1,3-thiazol-2-yl)acetamide
CID 19202117
3-amino-N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]butanamide;hydrochloride
CID 119766532
2-[4-(difluoromethoxy)phenyl]-N-(1,3-thiazol-2-yl)acetamide
CID 33234261
N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-2-(1,3-thiazol-2-yl)propan-1-amine
CID 104588786
2-(4-bromo-2-chlorophenoxy)-N-(1,3-thiazol-2-yl)acetamide
CID 833175
3-[[5-bromo-2-(difluoromethoxy)phenyl]methylamino]-N-propylpropanamide
CID 61060548
2-(4-bromophenyl)-N-(1,3-thiazol-2-yl)acetamide
CID 669868
N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]hydroxylamine
CID 82686505
(2S)-2-amino-N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]propanamide;hydrochloride
CID 119313626
4-(4-bromophenoxy)-N-(1,3-thiazol-2-yl)butanamide
CID 2679212
3-amino-N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-2-methylbutanamide
CID 120500084

Frequently Asked Questions

What is the IUPAC name of N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-N'-(1,3-thiazol-2-yl)butanediamide?
The IUPAC name of N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-N'-(1,3-thiazol-2-yl)butanediamide (CID 86876414) is N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-N'-(1,3-thiazol-2-yl)butanediamide.
What is the SMILES notation for N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-N'-(1,3-thiazol-2-yl)butanediamide?
The canonical SMILES for N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-N'-(1,3-thiazol-2-yl)butanediamide is O=C(CCC(=O)Nc1nccs1)NCc1cc(Br)ccc1OC(F)F.
What is the InChIKey of N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-N'-(1,3-thiazol-2-yl)butanediamide?
The InChIKey is OZONZUKHCXGPPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrF2N3O3S/c16-10-1-2-11(24-14(17)18)9(7-10)8-20-12(22)3-4-13(23)21-15-19-5-6-25-15/h1-2,5-7,14H,3-4,8H2,(H,20,22)(H,19,21,23).
What are the key properties of N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-N'-(1,3-thiazol-2-yl)butanediamide?
N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-N'-(1,3-thiazol-2-yl)butanediamide has a molecular weight of 434.26 g/mol, XLogP of 3.54, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-N'-(1,3-thiazol-2-yl)butanediamide is sourced from PubChem (CID 86876414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).