5-bromo-N-[1-[[3-methyl-4-(3-nitroiminomorpholin-4-yl)phenyl]carbamoyl]cyclobutyl]thiophene-2-carboxamide

C21H22BrN5O5S — CID 69053534

IUPAC5-bromo-N-[1-[[3-methyl-4-(3-nitroiminomorpholin-4-yl)phenyl]carbamoyl]cyclobutyl]thiophene-2-carboxamide
SMILESCc1cc(NC(=O)C2(NC(=O)c3ccc(Br)s3)CCC2)ccc1N1CCOCC1=N[N+](=O)[O-]
InChIInChI=1S/C21H22BrN5O5S/c1-13-11-14(3-4-15(13)26-9-10-32-12-18(26)25-27(30)31)23-20(29)21(7-2-8-21)24-19(28)16-5-6-17(22)33-16/h3-6,11H,2,7-10,12H2,1H3,(H,23,29)(H,24,28)
InChIKeyJRSLYBQOPLWVTL-UHFFFAOYSA-N
MW536.41 g/mol
LogP3.54
Rot. Bonds6

About 5-bromo-N-[1-[[3-methyl-4-(3-nitroiminomorpholin-4-yl)phenyl]carbamoyl]cyclobutyl]thiophene-2-carboxamide

5-bromo-N-[1-[[3-methyl-4-(3-nitroiminomorpholin-4-yl)phenyl]carbamoyl]cyclobutyl]thiophene-2-carboxamide (PubChem CID 69053534) has the molecular formula C21H22BrN5O5S and a molecular weight of 536.41 g/mol. Its IUPAC name is 5-bromo-N-[1-[[3-methyl-4-(3-nitroiminomorpholin-4-yl)phenyl]carbamoyl]cyclobutyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[1-[[3-methyl-4-(3-nitroiminomorpholin-4-yl)phenyl]carbamoyl]cyclobutyl]thiophene-2-carboxamide
PubChem CID69053534
Molecular FormulaC21H22BrN5O5S
Molecular Weight536.41 g/mol
Exact Mass535.05
IUPAC Name5-bromo-N-[1-[[3-methyl-4-(3-nitroiminomorpholin-4-yl)phenyl]carbamoyl]cyclobutyl]thiophene-2-carboxamide
SMILESCc1cc(NC(=O)C2(NC(=O)c3ccc(Br)s3)CCC2)ccc1N1CCOCC1=N[N+](=O)[O-]
InChIInChI=1S/C21H22BrN5O5S/c1-13-11-14(3-4-15(13)26-9-10-32-12-18(26)25-27(30)31)23-20(29)21(7-2-8-21)24-19(28)16-5-6-17(22)33-16/h3-6,11H,2,7-10,12H2,1H3,(H,23,29)(H,24,28)
InChIKeyJRSLYBQOPLWVTL-UHFFFAOYSA-N
XLogP3.54
TPSA126.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.41
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-bromo-N-[1-[[4-(3-cyanoiminomorpholin-4-yl)-3-methylphenyl]carbamoyl]cyclobutyl]thiophene-2-carboxamide
CID 87675729
5-bromo-N-[1-[[4-(3-iminomorpholin-4-yl)-3-methylphenyl]carbamoyl]cyclobutyl]thiophene-2-carboxamide
CID 69055172
3-[(5-bromothiophene-2-carbonyl)amino]-N-[4-(5-imino-1,4-oxazepan-4-yl)-3-methylphenyl]oxolane-3-carboxamide
CID 69053523
1-acetyl-4-[(5-chlorothiophene-2-carbonyl)amino]-N-[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]piperidine-4-carboxamide
CID 69055139
(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-bromothiophen-2-yl) N-[1-acetyl-4-[[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]piperidin-4-yl]carbamate
CID 91387562
5-ethynyl-N-[3-[[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]-1,1-dioxothietan-3-yl]thiophene-2-carboxamide
CID 11663123
N-[3-bromo-4-(pyrrolidine-1-carbonyl)phenyl]-4-[(5-bromothiophene-2-carbonyl)amino]oxane-4-carboxamide
CID 68638400
(5-bromothiophen-2-yl) N-[3-[[4-(5-cyanoimino-1,4-oxazepan-4-yl)-3-methylphenyl]carbamoyl]oxolan-3-yl]carbamate
CID 87846814
(5-chlorothiophen-2-yl) N-[1-[[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]cyclobutyl]carbamate
CID 91247668

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[1-[[3-methyl-4-(3-nitroiminomorpholin-4-yl)phenyl]carbamoyl]cyclobutyl]thiophene-2-carboxamide?
The IUPAC name of 5-bromo-N-[1-[[3-methyl-4-(3-nitroiminomorpholin-4-yl)phenyl]carbamoyl]cyclobutyl]thiophene-2-carboxamide (CID 69053534) is 5-bromo-N-[1-[[3-methyl-4-(3-nitroiminomorpholin-4-yl)phenyl]carbamoyl]cyclobutyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[1-[[3-methyl-4-(3-nitroiminomorpholin-4-yl)phenyl]carbamoyl]cyclobutyl]thiophene-2-carboxamide?
The canonical SMILES for 5-bromo-N-[1-[[3-methyl-4-(3-nitroiminomorpholin-4-yl)phenyl]carbamoyl]cyclobutyl]thiophene-2-carboxamide is Cc1cc(NC(=O)C2(NC(=O)c3ccc(Br)s3)CCC2)ccc1N1CCOCC1=N[N+](=O)[O-].
What is the InChIKey of 5-bromo-N-[1-[[3-methyl-4-(3-nitroiminomorpholin-4-yl)phenyl]carbamoyl]cyclobutyl]thiophene-2-carboxamide?
The InChIKey is JRSLYBQOPLWVTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrN5O5S/c1-13-11-14(3-4-15(13)26-9-10-32-12-18(26)25-27(30)31)23-20(29)21(7-2-8-21)24-19(28)16-5-6-17(22)33-16/h3-6,11H,2,7-10,12H2,1H3,(H,23,29)(H,24,28).
What are the key properties of 5-bromo-N-[1-[[3-methyl-4-(3-nitroiminomorpholin-4-yl)phenyl]carbamoyl]cyclobutyl]thiophene-2-carboxamide?
5-bromo-N-[1-[[3-methyl-4-(3-nitroiminomorpholin-4-yl)phenyl]carbamoyl]cyclobutyl]thiophene-2-carboxamide has a molecular weight of 536.41 g/mol, XLogP of 3.54, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[1-[[3-methyl-4-(3-nitroiminomorpholin-4-yl)phenyl]carbamoyl]cyclobutyl]thiophene-2-carboxamide is sourced from PubChem (CID 69053534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).