N-[3-bromo-4-(pyrrolidine-1-carbonyl)phenyl]-4-[(5-bromothiophene-2-carbonyl)amino]oxane-4-carboxamide

C22H23Br2N3O4S — CID 68638400

IUPACN-[3-bromo-4-(pyrrolidine-1-carbonyl)phenyl]-4-[(5-bromothiophene-2-carbonyl)amino]oxane-4-carboxamide
SMILESO=C(NC1(C(=O)Nc2ccc(C(=O)N3CCCC3)c(Br)c2)CCOCC1)c1ccc(Br)s1
InChIInChI=1S/C22H23Br2N3O4S/c23-16-13-14(3-4-15(16)20(29)27-9-1-2-10-27)25-21(30)22(7-11-31-12-8-22)26-19(28)17-5-6-18(24)32-17/h3-6,13H,1-2,7-12H2,(H,25,30)(H,26,28)
InChIKeyYAGJLJJKDQIBJB-UHFFFAOYSA-N
MW585.32 g/mol
LogP4.43
Rot. Bonds5

About N-[3-bromo-4-(pyrrolidine-1-carbonyl)phenyl]-4-[(5-bromothiophene-2-carbonyl)amino]oxane-4-carboxamide

N-[3-bromo-4-(pyrrolidine-1-carbonyl)phenyl]-4-[(5-bromothiophene-2-carbonyl)amino]oxane-4-carboxamide (PubChem CID 68638400) has the molecular formula C22H23Br2N3O4S and a molecular weight of 585.32 g/mol. Its IUPAC name is N-[3-bromo-4-(pyrrolidine-1-carbonyl)phenyl]-4-[(5-bromothiophene-2-carbonyl)amino]oxane-4-carboxamide.

Molecular Properties

Compound NameN-[3-bromo-4-(pyrrolidine-1-carbonyl)phenyl]-4-[(5-bromothiophene-2-carbonyl)amino]oxane-4-carboxamide
PubChem CID68638400
Molecular FormulaC22H23Br2N3O4S
Molecular Weight585.32 g/mol
Exact Mass582.98
IUPAC NameN-[3-bromo-4-(pyrrolidine-1-carbonyl)phenyl]-4-[(5-bromothiophene-2-carbonyl)amino]oxane-4-carboxamide
SMILESO=C(NC1(C(=O)Nc2ccc(C(=O)N3CCCC3)c(Br)c2)CCOCC1)c1ccc(Br)s1
InChIInChI=1S/C22H23Br2N3O4S/c23-16-13-14(3-4-15(16)20(29)27-9-1-2-10-27)25-21(30)22(7-11-31-12-8-22)26-19(28)17-5-6-18(24)32-17/h3-6,13H,1-2,7-12H2,(H,25,30)(H,26,28)
InChIKeyYAGJLJJKDQIBJB-UHFFFAOYSA-N
XLogP4.43
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.32
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[3-bromo-4-(pyrrolidine-1-carbonyl)phenyl]-4-[(5-bromothiophene-2-carbonyl)amino]oxane-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(5-bromothiophene-2-carbonyl)amino]-N-[3-chloro-4-(pyrrolidine-1-carbonyl)phenyl]oxolane-3-carboxamide
CID 68637675
3-[(5-bromothiophene-2-carbonyl)amino]-N-[3-fluoro-4-(3-oxomorpholin-4-yl)phenyl]oxolane-3-carboxamide
CID 69053609
3-[(5-bromothiophene-2-carbonyl)amino]-N-[4-(5-imino-1,4-oxazepan-4-yl)-3-methylphenyl]oxolane-3-carboxamide
CID 69053523
5-bromo-N-[1-[[4-(3-iminomorpholin-4-yl)-3-methylphenyl]carbamoyl]cyclobutyl]thiophene-2-carboxamide
CID 69055172
5-bromo-N-[1-[[4-(3-cyanoiminomorpholin-4-yl)-3-methylphenyl]carbamoyl]cyclobutyl]thiophene-2-carboxamide
CID 87675729
5-bromo-N-[1-[[3-methyl-4-(3-nitroiminomorpholin-4-yl)phenyl]carbamoyl]cyclobutyl]thiophene-2-carboxamide
CID 69053534
3-[(5-bromothiophene-2-carbonyl)amino]-N-[3-chloro-4-(3-oxomorpholin-4-yl)phenyl]oxetane-3-carboxamide
CID 69053440
1-[(5-bromothiophene-2-carbonyl)amino]cycloheptane-1-carboxylic acid
CID 43341656
(3S)-3-[(5-bromothiophene-2-carbonyl)amino]-N-[4-(5-cyanoimino-1,4-oxazepan-4-yl)phenyl]oxolane-3-carboxamide;methoxymethane
CID 143713778
5-bromo-N-(4-cyanooxan-4-yl)thiophene-2-carboxamide
CID 56791272
(5-bromothiophen-2-yl) N-[1-[[3-bromo-4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]cyclopentyl]carbamate
CID 90983061
5-bromo-N-[1-[3-methyl-4-(pyrrolidine-1-carbonyl)anilino]-4-methylsulfanyl-1-oxobutan-2-yl]thiophene-2-carboxamide
CID 68637474

Frequently Asked Questions

What is the IUPAC name of N-[3-bromo-4-(pyrrolidine-1-carbonyl)phenyl]-4-[(5-bromothiophene-2-carbonyl)amino]oxane-4-carboxamide?
The IUPAC name of N-[3-bromo-4-(pyrrolidine-1-carbonyl)phenyl]-4-[(5-bromothiophene-2-carbonyl)amino]oxane-4-carboxamide (CID 68638400) is N-[3-bromo-4-(pyrrolidine-1-carbonyl)phenyl]-4-[(5-bromothiophene-2-carbonyl)amino]oxane-4-carboxamide.
What is the SMILES notation for N-[3-bromo-4-(pyrrolidine-1-carbonyl)phenyl]-4-[(5-bromothiophene-2-carbonyl)amino]oxane-4-carboxamide?
The canonical SMILES for N-[3-bromo-4-(pyrrolidine-1-carbonyl)phenyl]-4-[(5-bromothiophene-2-carbonyl)amino]oxane-4-carboxamide is O=C(NC1(C(=O)Nc2ccc(C(=O)N3CCCC3)c(Br)c2)CCOCC1)c1ccc(Br)s1.
What is the InChIKey of N-[3-bromo-4-(pyrrolidine-1-carbonyl)phenyl]-4-[(5-bromothiophene-2-carbonyl)amino]oxane-4-carboxamide?
The InChIKey is YAGJLJJKDQIBJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23Br2N3O4S/c23-16-13-14(3-4-15(16)20(29)27-9-1-2-10-27)25-21(30)22(7-11-31-12-8-22)26-19(28)17-5-6-18(24)32-17/h3-6,13H,1-2,7-12H2,(H,25,30)(H,26,28).
What are the key properties of N-[3-bromo-4-(pyrrolidine-1-carbonyl)phenyl]-4-[(5-bromothiophene-2-carbonyl)amino]oxane-4-carboxamide?
N-[3-bromo-4-(pyrrolidine-1-carbonyl)phenyl]-4-[(5-bromothiophene-2-carbonyl)amino]oxane-4-carboxamide has a molecular weight of 585.32 g/mol, XLogP of 4.43, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-bromo-4-(pyrrolidine-1-carbonyl)phenyl]-4-[(5-bromothiophene-2-carbonyl)amino]oxane-4-carboxamide is sourced from PubChem (CID 68638400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).