N-[3-bromo-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-2-thiophen-2-ylacetamide

C18H23BrN2O3S — CID 70449999

IUPACN-[3-bromo-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-2-thiophen-2-ylacetamide
SMILESCC(C)NCC(O)COc1ccc(NC(=O)Cc2cccs2)cc1Br
InChIInChI=1S/C18H23BrN2O3S/c1-12(2)20-10-14(22)11-24-17-6-5-13(8-16(17)19)21-18(23)9-15-4-3-7-25-15/h3-8,12,14,20,22H,9-11H2,1-2H3,(H,21,23)
InChIKeyTXVUDVCXZDXLAT-UHFFFAOYSA-N
MW427.36 g/mol
LogP3.43
Rot. Bonds9

About N-[3-bromo-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-2-thiophen-2-ylacetamide

N-[3-bromo-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-2-thiophen-2-ylacetamide (PubChem CID 70449999) has the molecular formula C18H23BrN2O3S and a molecular weight of 427.36 g/mol. Its IUPAC name is N-[3-bromo-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-2-thiophen-2-ylacetamide.

Molecular Properties

Compound NameN-[3-bromo-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-2-thiophen-2-ylacetamide
PubChem CID70449999
Molecular FormulaC18H23BrN2O3S
Molecular Weight427.36 g/mol
Exact Mass426.06
IUPAC NameN-[3-bromo-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-2-thiophen-2-ylacetamide
SMILESCC(C)NCC(O)COc1ccc(NC(=O)Cc2cccs2)cc1Br
InChIInChI=1S/C18H23BrN2O3S/c1-12(2)20-10-14(22)11-24-17-6-5-13(8-16(17)19)21-18(23)9-15-4-3-7-25-15/h3-8,12,14,20,22H,9-11H2,1-2H3,(H,21,23)
InChIKeyTXVUDVCXZDXLAT-UHFFFAOYSA-N
XLogP3.43
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.36
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-bromo-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-2-thiophen-3-ylacetamide
CID 70450416
N-[3-bromo-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-4-methylbenzenesulfonamide;oxalic acid
CID 163467323
N-[3-chloro-4-(oxiran-2-ylmethoxy)phenyl]-2-thiophen-2-ylacetamide
CID 88672143
1-[4-[(2S)-2-hydroxy-3-(propan-2-ylamino)propoxy]-3-iodophenyl]-3-methylurea
CID 129396067
N-(3-bromo-4-methoxyphenyl)-2-(thiophen-2-ylmethylsulfanyl)acetamide
CID 4612401
N-[4-(2-methoxyethoxy)phenyl]-2-thiophen-2-ylacetamide
CID 47183041
N'-[2-(2-bromo-4-chlorophenoxy)acetyl]-2-thiophen-2-ylacetohydrazide
CID 1366597
N-(4-methyl-3-sulfamoylphenyl)-2-thiophen-2-ylacetamide
CID 9140832
N-[4-[2-(3-fluoro-4-methoxyanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-2-thiophen-2-ylacetamide
CID 55796754
N-[3-cyano-4-(oxiran-2-ylmethoxy)phenyl]-2-thiophen-2-ylacetamide
CID 13217663
1-[1-(3-bromo-4-methoxyphenyl)ethylamino]-3-(thiophen-2-ylmethoxy)propan-2-ol
CID 112799340
methyl 2-[[3-(2-bromo-4-methylphenoxy)-2-hydroxypropyl]amino]propanoate
CID 61499795

Frequently Asked Questions

What is the IUPAC name of N-[3-bromo-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-2-thiophen-2-ylacetamide?
The IUPAC name of N-[3-bromo-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-2-thiophen-2-ylacetamide (CID 70449999) is N-[3-bromo-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-2-thiophen-2-ylacetamide.
What is the SMILES notation for N-[3-bromo-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-2-thiophen-2-ylacetamide?
The canonical SMILES for N-[3-bromo-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-2-thiophen-2-ylacetamide is CC(C)NCC(O)COc1ccc(NC(=O)Cc2cccs2)cc1Br.
What is the InChIKey of N-[3-bromo-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-2-thiophen-2-ylacetamide?
The InChIKey is TXVUDVCXZDXLAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BrN2O3S/c1-12(2)20-10-14(22)11-24-17-6-5-13(8-16(17)19)21-18(23)9-15-4-3-7-25-15/h3-8,12,14,20,22H,9-11H2,1-2H3,(H,21,23).
What are the key properties of N-[3-bromo-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-2-thiophen-2-ylacetamide?
N-[3-bromo-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-2-thiophen-2-ylacetamide has a molecular weight of 427.36 g/mol, XLogP of 3.43, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-bromo-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-2-thiophen-2-ylacetamide is sourced from PubChem (CID 70449999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).