5-bromo-N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide

C17H17BrN2O4S — CID 55826174

IUPAC5-bromo-N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide
SMILESCC(NC(=O)c1ccc(Br)s1)C(=O)NCC1COc2ccccc2O1
InChIInChI=1S/C17H17BrN2O4S/c1-10(20-17(22)14-6-7-15(18)25-14)16(21)19-8-11-9-23-12-4-2-3-5-13(12)24-11/h2-7,10-11H,8-9H2,1H3,(H,19,21)(H,20,22)
InChIKeyJGJQMHPWUAUJCW-UHFFFAOYSA-N
MW425.30 g/mol
LogP2.59
Rot. Bonds5

About 5-bromo-N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide

5-bromo-N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide (PubChem CID 55826174) has the molecular formula C17H17BrN2O4S and a molecular weight of 425.30 g/mol. Its IUPAC name is 5-bromo-N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide
PubChem CID55826174
Molecular FormulaC17H17BrN2O4S
Molecular Weight425.30 g/mol
Exact Mass424.01
IUPAC Name5-bromo-N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide
SMILESCC(NC(=O)c1ccc(Br)s1)C(=O)NCC1COc2ccccc2O1
InChIInChI=1S/C17H17BrN2O4S/c1-10(20-17(22)14-6-7-15(18)25-14)16(21)19-8-11-9-23-12-4-2-3-5-13(12)24-11/h2-7,10-11H,8-9H2,1H3,(H,19,21)(H,20,22)
InChIKeyJGJQMHPWUAUJCW-UHFFFAOYSA-N
XLogP2.59
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.30
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 41236792
(2S)-2-chloro-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
CID 51979757
benzyl N-[(2S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-1-oxopropan-2-yl]carbamate
CID 38450481
5-bromo-N-[[(2R)-2,3-dihydro-1-benzofuran-2-yl]methyl]thiophene-2-carboxamide
CID 39237368
5-(aminomethyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)thiophene-2-carboxamide
CID 82172001
(2R)-2-acetamido-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-methylbutanamide
CID 41012966
(2S)-2-(4-bromophenoxy)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
CID 95245306
N-[(2S)-1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]thiophene-2-carboxamide
CID 38213779
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N'-propan-2-yloxamide
CID 34566020
N-[1-(2-aminoethylamino)-1-oxopropan-2-yl]-5-bromothiophene-2-carboxamide;hydrochloride
CID 119384927
5-amino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-methylpentanamide
CID 82012034
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
CID 7334544

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide?
The IUPAC name of 5-bromo-N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide (CID 55826174) is 5-bromo-N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide?
The canonical SMILES for 5-bromo-N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide is CC(NC(=O)c1ccc(Br)s1)C(=O)NCC1COc2ccccc2O1.
What is the InChIKey of 5-bromo-N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide?
The InChIKey is JGJQMHPWUAUJCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN2O4S/c1-10(20-17(22)14-6-7-15(18)25-14)16(21)19-8-11-9-23-12-4-2-3-5-13(12)24-11/h2-7,10-11H,8-9H2,1H3,(H,19,21)(H,20,22).
What are the key properties of 5-bromo-N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide?
5-bromo-N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide has a molecular weight of 425.30 g/mol, XLogP of 2.59, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 55826174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).