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

C18H23BrN2O3S — CID 70450416

IUPACN-[3-bromo-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-2-thiophen-3-ylacetamide
SMILESCC(C)NCC(O)COc1ccc(NC(=O)Cc2ccsc2)cc1Br
InChIInChI=1S/C18H23BrN2O3S/c1-12(2)20-9-15(22)10-24-17-4-3-14(8-16(17)19)21-18(23)7-13-5-6-25-11-13/h3-6,8,11-12,15,20,22H,7,9-10H2,1-2H3,(H,21,23)
InChIKeyVRNSDSKHAQQMPP-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-3-ylacetamide

N-[3-bromo-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-2-thiophen-3-ylacetamide (PubChem CID 70450416) 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-3-ylacetamide.

Molecular Properties

Compound NameN-[3-bromo-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-2-thiophen-3-ylacetamide
PubChem CID70450416
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-3-ylacetamide
SMILESCC(C)NCC(O)COc1ccc(NC(=O)Cc2ccsc2)cc1Br
InChIInChI=1S/C18H23BrN2O3S/c1-12(2)20-9-15(22)10-24-17-4-3-14(8-16(17)19)21-18(23)7-13-5-6-25-11-13/h3-6,8,11-12,15,20,22H,7,9-10H2,1-2H3,(H,21,23)
InChIKeyVRNSDSKHAQQMPP-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-2-ylacetamide
CID 70449999
N-(4-bromo-3-methylphenyl)-2-thiophen-3-ylacetamide
CID 2486757
N-[3-bromo-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-4-methylbenzenesulfonamide;oxalic acid
CID 163467323
1-[4-[(2S)-2-hydroxy-3-(propan-2-ylamino)propoxy]-3-iodophenyl]-3-methylurea
CID 129396067
N-[3-fluoro-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-N-thiophen-3-ylacetamide
CID 70538171
N-(3-hydroxy-4-methylphenyl)-2-thiophen-3-ylacetamide
CID 64792905
methyl 2-[[3-(2-bromo-4-methylphenoxy)-2-hydroxypropyl]amino]propanoate
CID 61499795
N-(4-amino-3-chlorophenyl)-2-thiophen-3-ylacetamide
CID 82862101
N-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]butanamide
CID 14472928
1-(4-bromophenoxy)-3-(1-thiophen-3-ylpropan-2-ylamino)propan-2-ol
CID 61223351
N-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetamide
CID 4883
N-[3-cyano-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-2-ethylbutanamide;hydrochloride
CID 70510770

Frequently Asked Questions

What is the IUPAC name of N-[3-bromo-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-2-thiophen-3-ylacetamide?
The IUPAC name of N-[3-bromo-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-2-thiophen-3-ylacetamide (CID 70450416) is N-[3-bromo-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-2-thiophen-3-ylacetamide.
What is the SMILES notation for N-[3-bromo-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-2-thiophen-3-ylacetamide?
The canonical SMILES for N-[3-bromo-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-2-thiophen-3-ylacetamide is CC(C)NCC(O)COc1ccc(NC(=O)Cc2ccsc2)cc1Br.
What is the InChIKey of N-[3-bromo-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-2-thiophen-3-ylacetamide?
The InChIKey is VRNSDSKHAQQMPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BrN2O3S/c1-12(2)20-9-15(22)10-24-17-4-3-14(8-16(17)19)21-18(23)7-13-5-6-25-11-13/h3-6,8,11-12,15,20,22H,7,9-10H2,1-2H3,(H,21,23).
What are the key properties of N-[3-bromo-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-2-thiophen-3-ylacetamide?
N-[3-bromo-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-2-thiophen-3-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-3-ylacetamide is sourced from PubChem (CID 70450416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).