N-[2-[(5-bromothiophen-2-yl)methyl-methylamino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide

C16H15BrN2O4S — CID 9119855

IUPACN-[2-[(5-bromothiophen-2-yl)methyl-methylamino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
SMILESCN(Cc1ccc(Br)s1)C(=O)CNC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H15BrN2O4S/c1-19(8-11-3-5-14(17)24-11)15(20)7-18-16(21)10-2-4-12-13(6-10)23-9-22-12/h2-6H,7-9H2,1H3,(H,18,21)
InChIKeySFEFKISUKCJHFU-UHFFFAOYSA-N
MW411.28 g/mol
LogP2.63
Rot. Bonds5

About N-[2-[(5-bromothiophen-2-yl)methyl-methylamino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide

N-[2-[(5-bromothiophen-2-yl)methyl-methylamino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 9119855) has the molecular formula C16H15BrN2O4S and a molecular weight of 411.28 g/mol. Its IUPAC name is N-[2-[(5-bromothiophen-2-yl)methyl-methylamino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[2-[(5-bromothiophen-2-yl)methyl-methylamino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
PubChem CID9119855
Molecular FormulaC16H15BrN2O4S
Molecular Weight411.28 g/mol
Exact Mass409.99
IUPAC NameN-[2-[(5-bromothiophen-2-yl)methyl-methylamino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
SMILESCN(Cc1ccc(Br)s1)C(=O)CNC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H15BrN2O4S/c1-19(8-11-3-5-14(17)24-11)15(20)7-18-16(21)10-2-4-12-13(6-10)23-9-22-12/h2-6H,7-9H2,1H3,(H,18,21)
InChIKeySFEFKISUKCJHFU-UHFFFAOYSA-N
XLogP2.63
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.28
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-(1,3-benzodioxole-5-carbonylamino)acetyl]-methylamino]acetic acid
CID 120513618
N-[2-[(2-chlorophenyl)methyl-methylamino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 7535764
N-[2-[(3,4-difluorophenyl)methyl-methylamino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 55557440
N-[2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 27827538
N-[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 17486763
N-[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 9493821
N-[2-[(5-bromothiophen-2-yl)methyl-methylamino]-2-oxoethyl]thiophene-2-carboxamide
CID 9108741
methyl 2-(1,3-benzodioxole-5-carbonylamino)acetate;hydrochloride
CID 139769422
[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 8574101
N-[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 18145771
N-[2-(dimethylamino)ethyl]-1,3-benzodioxole-5-carboxamide
CID 892533
N-[2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-2-oxoethyl]-3-(dimethylsulfamoyl)benzamide
CID 18280620

Frequently Asked Questions

What is the IUPAC name of N-[2-[(5-bromothiophen-2-yl)methyl-methylamino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[2-[(5-bromothiophen-2-yl)methyl-methylamino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide (CID 9119855) is N-[2-[(5-bromothiophen-2-yl)methyl-methylamino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[2-[(5-bromothiophen-2-yl)methyl-methylamino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[2-[(5-bromothiophen-2-yl)methyl-methylamino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide is CN(Cc1ccc(Br)s1)C(=O)CNC(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[2-[(5-bromothiophen-2-yl)methyl-methylamino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is SFEFKISUKCJHFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2O4S/c1-19(8-11-3-5-14(17)24-11)15(20)7-18-16(21)10-2-4-12-13(6-10)23-9-22-12/h2-6H,7-9H2,1H3,(H,18,21).
What are the key properties of N-[2-[(5-bromothiophen-2-yl)methyl-methylamino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide?
N-[2-[(5-bromothiophen-2-yl)methyl-methylamino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 411.28 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5-bromothiophen-2-yl)methyl-methylamino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 9119855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).