5-bromo-N-[1-[[4-(3-cyanoiminomorpholin-4-yl)-3-methylphenyl]carbamoyl]cyclobutyl]thiophene-2-carboxamide

C22H22BrN5O3S — CID 87675729

IUPAC5-bromo-N-[1-[[4-(3-cyanoiminomorpholin-4-yl)-3-methylphenyl]carbamoyl]cyclobutyl]thiophene-2-carboxamide
SMILESCc1cc(NC(=O)C2(NC(=O)c3ccc(Br)s3)CCC2)ccc1N1CCOC/C1=N\C#N
InChIInChI=1S/C22H22BrN5O3S/c1-14-11-15(3-4-16(14)28-9-10-31-12-19(28)25-13-24)26-21(30)22(7-2-8-22)27-20(29)17-5-6-18(23)32-17/h3-6,11H,2,7-10,12H2,1H3,(H,26,30)(H,27,29)/b25-19+
InChIKeySVNXFDXXEKJCIN-NCELDCMTSA-N
MW516.42 g/mol
LogP3.83
Rot. Bonds5

About 5-bromo-N-[1-[[4-(3-cyanoiminomorpholin-4-yl)-3-methylphenyl]carbamoyl]cyclobutyl]thiophene-2-carboxamide

5-bromo-N-[1-[[4-(3-cyanoiminomorpholin-4-yl)-3-methylphenyl]carbamoyl]cyclobutyl]thiophene-2-carboxamide (PubChem CID 87675729) has the molecular formula C22H22BrN5O3S and a molecular weight of 516.42 g/mol. Its IUPAC name is 5-bromo-N-[1-[[4-(3-cyanoiminomorpholin-4-yl)-3-methylphenyl]carbamoyl]cyclobutyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[1-[[4-(3-cyanoiminomorpholin-4-yl)-3-methylphenyl]carbamoyl]cyclobutyl]thiophene-2-carboxamide
PubChem CID87675729
Molecular FormulaC22H22BrN5O3S
Molecular Weight516.42 g/mol
Exact Mass515.06
IUPAC Name5-bromo-N-[1-[[4-(3-cyanoiminomorpholin-4-yl)-3-methylphenyl]carbamoyl]cyclobutyl]thiophene-2-carboxamide
SMILESCc1cc(NC(=O)C2(NC(=O)c3ccc(Br)s3)CCC2)ccc1N1CCOC/C1=N\C#N
InChIInChI=1S/C22H22BrN5O3S/c1-14-11-15(3-4-16(14)28-9-10-31-12-19(28)25-13-24)26-21(30)22(7-2-8-22)27-20(29)17-5-6-18(23)32-17/h3-6,11H,2,7-10,12H2,1H3,(H,26,30)(H,27,29)/b25-19+
InChIKeySVNXFDXXEKJCIN-NCELDCMTSA-N
XLogP3.83
TPSA106.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.42
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

5-bromo-N-[1-[[3-methyl-4-(3-nitroiminomorpholin-4-yl)phenyl]carbamoyl]cyclobutyl]thiophene-2-carboxamide
CID 69053534
5-bromo-N-[1-[[4-(3-iminomorpholin-4-yl)-3-methylphenyl]carbamoyl]cyclobutyl]thiophene-2-carboxamide
CID 69055172
(5-bromothiophen-2-yl) N-[3-[[4-(5-cyanoimino-1,4-oxazepan-4-yl)-3-methylphenyl]carbamoyl]oxolan-3-yl]carbamate
CID 87846814
3-[(5-bromothiophene-2-carbonyl)amino]-N-[4-(5-imino-1,4-oxazepan-4-yl)-3-methylphenyl]oxolane-3-carboxamide
CID 69053523
(3S)-3-[(5-bromothiophene-2-carbonyl)amino]-N-[4-(5-cyanoimino-1,4-oxazepan-4-yl)phenyl]oxolane-3-carboxamide;methoxymethane
CID 143713778
1-acetyl-4-[(5-chlorothiophene-2-carbonyl)amino]-N-[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]piperidine-4-carboxamide
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(3S)-3-[(5-chlorothiophene-2-carbonyl)amino]-N-[3-methyl-4-(3-methyliminomorpholin-4-yl)phenyl]-2H-furan-3-carboxamide
CID 163822699
3-[(5-bromothiophene-2-carbonyl)amino]-N-[3-chloro-4-(3-oxomorpholin-4-yl)phenyl]oxetane-3-carboxamide
CID 69053440
3-[(5-bromothiophene-2-carbonyl)amino]-N-[3-fluoro-4-(3-oxomorpholin-4-yl)phenyl]oxolane-3-carboxamide
CID 69053609
5-ethynyl-N-[3-[[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]-1,1-dioxothietan-3-yl]thiophene-2-carboxamide
CID 11663123
(5-bromothiophen-2-yl) N-[1-acetyl-4-[[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]piperidin-4-yl]carbamate
CID 91387562
N-[3-bromo-4-(pyrrolidine-1-carbonyl)phenyl]-4-[(5-bromothiophene-2-carbonyl)amino]oxane-4-carboxamide
CID 68638400

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[1-[[4-(3-cyanoiminomorpholin-4-yl)-3-methylphenyl]carbamoyl]cyclobutyl]thiophene-2-carboxamide?
The IUPAC name of 5-bromo-N-[1-[[4-(3-cyanoiminomorpholin-4-yl)-3-methylphenyl]carbamoyl]cyclobutyl]thiophene-2-carboxamide (CID 87675729) is 5-bromo-N-[1-[[4-(3-cyanoiminomorpholin-4-yl)-3-methylphenyl]carbamoyl]cyclobutyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[1-[[4-(3-cyanoiminomorpholin-4-yl)-3-methylphenyl]carbamoyl]cyclobutyl]thiophene-2-carboxamide?
The canonical SMILES for 5-bromo-N-[1-[[4-(3-cyanoiminomorpholin-4-yl)-3-methylphenyl]carbamoyl]cyclobutyl]thiophene-2-carboxamide is Cc1cc(NC(=O)C2(NC(=O)c3ccc(Br)s3)CCC2)ccc1N1CCOC/C1=N\C#N.
What is the InChIKey of 5-bromo-N-[1-[[4-(3-cyanoiminomorpholin-4-yl)-3-methylphenyl]carbamoyl]cyclobutyl]thiophene-2-carboxamide?
The InChIKey is SVNXFDXXEKJCIN-NCELDCMTSA-N. The full InChI is InChI=1S/C22H22BrN5O3S/c1-14-11-15(3-4-16(14)28-9-10-31-12-19(28)25-13-24)26-21(30)22(7-2-8-22)27-20(29)17-5-6-18(23)32-17/h3-6,11H,2,7-10,12H2,1H3,(H,26,30)(H,27,29)/b25-19+.
What are the key properties of 5-bromo-N-[1-[[4-(3-cyanoiminomorpholin-4-yl)-3-methylphenyl]carbamoyl]cyclobutyl]thiophene-2-carboxamide?
5-bromo-N-[1-[[4-(3-cyanoiminomorpholin-4-yl)-3-methylphenyl]carbamoyl]cyclobutyl]thiophene-2-carboxamide has a molecular weight of 516.42 g/mol, XLogP of 3.83, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[1-[[4-(3-cyanoiminomorpholin-4-yl)-3-methylphenyl]carbamoyl]cyclobutyl]thiophene-2-carboxamide is sourced from PubChem (CID 87675729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).