N-[(4-bromo-1,2-thiazol-5-yl)methyl]-3-(2,2-difluoroethoxy)propanamide

C9H11BrF2N2O2S — CID 136561590

IUPACN-[(4-bromo-1,2-thiazol-5-yl)methyl]-3-(2,2-difluoroethoxy)propanamide
SMILESO=C(CCOCC(F)F)NCc1sncc1Br
InChIInChI=1S/C9H11BrF2N2O2S/c10-6-3-14-17-7(6)4-13-9(15)1-2-16-5-8(11)12/h3,8H,1-2,4-5H2,(H,13,15)
InChIKeyOHPBBJQJPGSNFH-UHFFFAOYSA-N
MW329.17 g/mol
LogP2.19
Rot. Bonds7

About N-[(4-bromo-1,2-thiazol-5-yl)methyl]-3-(2,2-difluoroethoxy)propanamide

N-[(4-bromo-1,2-thiazol-5-yl)methyl]-3-(2,2-difluoroethoxy)propanamide (PubChem CID 136561590) has the molecular formula C9H11BrF2N2O2S and a molecular weight of 329.17 g/mol. Its IUPAC name is N-[(4-bromo-1,2-thiazol-5-yl)methyl]-3-(2,2-difluoroethoxy)propanamide.

Molecular Properties

Compound NameN-[(4-bromo-1,2-thiazol-5-yl)methyl]-3-(2,2-difluoroethoxy)propanamide
PubChem CID136561590
Molecular FormulaC9H11BrF2N2O2S
Molecular Weight329.17 g/mol
Exact Mass327.97
IUPAC NameN-[(4-bromo-1,2-thiazol-5-yl)methyl]-3-(2,2-difluoroethoxy)propanamide
SMILESO=C(CCOCC(F)F)NCc1sncc1Br
InChIInChI=1S/C9H11BrF2N2O2S/c10-6-3-14-17-7(6)4-13-9(15)1-2-16-5-8(11)12/h3,8H,1-2,4-5H2,(H,13,15)
InChIKeyOHPBBJQJPGSNFH-UHFFFAOYSA-N
XLogP2.19
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.17
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-1,2-thiazol-5-yl)methyl]-3-(2,2-difluoroethoxy)propanamide?
The IUPAC name of N-[(4-bromo-1,2-thiazol-5-yl)methyl]-3-(2,2-difluoroethoxy)propanamide (CID 136561590) is N-[(4-bromo-1,2-thiazol-5-yl)methyl]-3-(2,2-difluoroethoxy)propanamide.
What is the SMILES notation for N-[(4-bromo-1,2-thiazol-5-yl)methyl]-3-(2,2-difluoroethoxy)propanamide?
The canonical SMILES for N-[(4-bromo-1,2-thiazol-5-yl)methyl]-3-(2,2-difluoroethoxy)propanamide is O=C(CCOCC(F)F)NCc1sncc1Br.
What is the InChIKey of N-[(4-bromo-1,2-thiazol-5-yl)methyl]-3-(2,2-difluoroethoxy)propanamide?
The InChIKey is OHPBBJQJPGSNFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrF2N2O2S/c10-6-3-14-17-7(6)4-13-9(15)1-2-16-5-8(11)12/h3,8H,1-2,4-5H2,(H,13,15).
What are the key properties of N-[(4-bromo-1,2-thiazol-5-yl)methyl]-3-(2,2-difluoroethoxy)propanamide?
N-[(4-bromo-1,2-thiazol-5-yl)methyl]-3-(2,2-difluoroethoxy)propanamide has a molecular weight of 329.17 g/mol, XLogP of 2.19, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-1,2-thiazol-5-yl)methyl]-3-(2,2-difluoroethoxy)propanamide is sourced from PubChem (CID 136561590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).