2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide

C18H15BrN2O3S2 — CID 55856664

IUPAC2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide
SMILESO=C(Cc1csc(-c2cc(Br)cs2)n1)NCC1COc2ccccc2O1
InChIInChI=1S/C18H15BrN2O3S2/c19-11-5-16(25-9-11)18-21-12(10-26-18)6-17(22)20-7-13-8-23-14-3-1-2-4-15(14)24-13/h1-5,9-10,13H,6-8H2,(H,20,22)
InChIKeyZCLCKPZIGSYLCI-UHFFFAOYSA-N
MW451.37 g/mol
LogP4.13
Rot. Bonds5

About 2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide

2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide (PubChem CID 55856664) has the molecular formula C18H15BrN2O3S2 and a molecular weight of 451.37 g/mol. Its IUPAC name is 2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide
PubChem CID55856664
Molecular FormulaC18H15BrN2O3S2
Molecular Weight451.37 g/mol
Exact Mass449.97
IUPAC Name2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide
SMILESO=C(Cc1csc(-c2cc(Br)cs2)n1)NCC1COc2ccccc2O1
InChIInChI=1S/C18H15BrN2O3S2/c19-11-5-16(25-9-11)18-21-12(10-26-18)6-17(22)20-7-13-8-23-14-3-1-2-4-15(14)24-13/h1-5,9-10,13H,6-8H2,(H,20,22)
InChIKeyZCLCKPZIGSYLCI-UHFFFAOYSA-N
XLogP4.13
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.37
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-bromophenyl)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 8872759
2-(4-bromophenyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide
CID 17419339
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetamide
CID 26010132
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-ethylphenyl)acetamide
CID 100583739
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-pyrrol-1-ylphenyl)acetamide
CID 94097285
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
CID 7334544
N-[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl]-2-phenylacetamide
CID 41088932
3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
CID 1251106
N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]acetamide
CID 55886169
N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-(2-pyridin-2-yl-1,3-thiazol-4-yl)acetamide
CID 55612992
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 51230521
3-[[2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]acetyl]amino]-2-methylpropanoic acid
CID 119236509

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide?
The IUPAC name of 2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide (CID 55856664) is 2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide.
What is the SMILES notation for 2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide?
The canonical SMILES for 2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide is O=C(Cc1csc(-c2cc(Br)cs2)n1)NCC1COc2ccccc2O1.
What is the InChIKey of 2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide?
The InChIKey is ZCLCKPZIGSYLCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrN2O3S2/c19-11-5-16(25-9-11)18-21-12(10-26-18)6-17(22)20-7-13-8-23-14-3-1-2-4-15(14)24-13/h1-5,9-10,13H,6-8H2,(H,20,22).
What are the key properties of 2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide?
2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide has a molecular weight of 451.37 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide is sourced from PubChem (CID 55856664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).