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

C21H23BrN4O3S — CID 69055172

IUPAC5-bromo-N-[1-[[4-(3-iminomorpholin-4-yl)-3-methylphenyl]carbamoyl]cyclobutyl]thiophene-2-carboxamide
SMILES[H]/N=C1\COCCN1c1ccc(NC(=O)C2(NC(=O)c3ccc(Br)s3)CCC2)cc1C
InChIInChI=1S/C21H23BrN4O3S/c1-13-11-14(3-4-15(13)26-9-10-29-12-18(26)23)24-20(28)21(7-2-8-21)25-19(27)16-5-6-17(22)30-16/h3-6,11,23H,2,7-10,12H2,1H3,(H,24,28)(H,25,27)/b23-18+
InChIKeyWZSJLHIEMTWZAJ-PTGBLXJZSA-N
MW491.41 g/mol
LogP3.92
Rot. Bonds5

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

5-bromo-N-[1-[[4-(3-iminomorpholin-4-yl)-3-methylphenyl]carbamoyl]cyclobutyl]thiophene-2-carboxamide (PubChem CID 69055172) has the molecular formula C21H23BrN4O3S and a molecular weight of 491.41 g/mol. Its IUPAC name is 5-bromo-N-[1-[[4-(3-iminomorpholin-4-yl)-3-methylphenyl]carbamoyl]cyclobutyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[1-[[4-(3-iminomorpholin-4-yl)-3-methylphenyl]carbamoyl]cyclobutyl]thiophene-2-carboxamide
PubChem CID69055172
Molecular FormulaC21H23BrN4O3S
Molecular Weight491.41 g/mol
Exact Mass490.07
IUPAC Name5-bromo-N-[1-[[4-(3-iminomorpholin-4-yl)-3-methylphenyl]carbamoyl]cyclobutyl]thiophene-2-carboxamide
SMILES[H]/N=C1\COCCN1c1ccc(NC(=O)C2(NC(=O)c3ccc(Br)s3)CCC2)cc1C
InChIInChI=1S/C21H23BrN4O3S/c1-13-11-14(3-4-15(13)26-9-10-29-12-18(26)23)24-20(28)21(7-2-8-21)25-19(27)16-5-6-17(22)30-16/h3-6,11,23H,2,7-10,12H2,1H3,(H,24,28)(H,25,27)/b23-18+
InChIKeyWZSJLHIEMTWZAJ-PTGBLXJZSA-N
XLogP3.92
TPSA94.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.41
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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-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
1-acetyl-4-[(5-chlorothiophene-2-carbonyl)amino]-N-[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]piperidine-4-carboxamide
CID 69055139
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-chlorothiophen-2-yl) N-[1-[[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]cyclobutyl]carbamate
CID 91247668
(5-bromothiophen-2-yl) N-[3-[[3-methyl-4-(3-sulfanylidenemorpholin-4-yl)phenyl]carbamoyl]oxolan-3-yl]carbamate
CID 90820046
(5-bromothiophen-2-yl) N-[1-[[3-bromo-4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]cyclopentyl]carbamate
CID 90983061

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[1-[[4-(3-iminomorpholin-4-yl)-3-methylphenyl]carbamoyl]cyclobutyl]thiophene-2-carboxamide?
The IUPAC name of 5-bromo-N-[1-[[4-(3-iminomorpholin-4-yl)-3-methylphenyl]carbamoyl]cyclobutyl]thiophene-2-carboxamide (CID 69055172) is 5-bromo-N-[1-[[4-(3-iminomorpholin-4-yl)-3-methylphenyl]carbamoyl]cyclobutyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[1-[[4-(3-iminomorpholin-4-yl)-3-methylphenyl]carbamoyl]cyclobutyl]thiophene-2-carboxamide?
The canonical SMILES for 5-bromo-N-[1-[[4-(3-iminomorpholin-4-yl)-3-methylphenyl]carbamoyl]cyclobutyl]thiophene-2-carboxamide is [H]/N=C1\COCCN1c1ccc(NC(=O)C2(NC(=O)c3ccc(Br)s3)CCC2)cc1C.
What is the InChIKey of 5-bromo-N-[1-[[4-(3-iminomorpholin-4-yl)-3-methylphenyl]carbamoyl]cyclobutyl]thiophene-2-carboxamide?
The InChIKey is WZSJLHIEMTWZAJ-PTGBLXJZSA-N. The full InChI is InChI=1S/C21H23BrN4O3S/c1-13-11-14(3-4-15(13)26-9-10-29-12-18(26)23)24-20(28)21(7-2-8-21)25-19(27)16-5-6-17(22)30-16/h3-6,11,23H,2,7-10,12H2,1H3,(H,24,28)(H,25,27)/b23-18+.
What are the key properties of 5-bromo-N-[1-[[4-(3-iminomorpholin-4-yl)-3-methylphenyl]carbamoyl]cyclobutyl]thiophene-2-carboxamide?
5-bromo-N-[1-[[4-(3-iminomorpholin-4-yl)-3-methylphenyl]carbamoyl]cyclobutyl]thiophene-2-carboxamide has a molecular weight of 491.41 g/mol, XLogP of 3.92, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[1-[[4-(3-iminomorpholin-4-yl)-3-methylphenyl]carbamoyl]cyclobutyl]thiophene-2-carboxamide is sourced from PubChem (CID 69055172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).