3-[(5-bromothiophene-2-carbonyl)amino]-N-[4-(5-imino-1,4-oxazepan-4-yl)-3-methylphenyl]oxolane-3-carboxamide

C22H25BrN4O4S — CID 69053523

IUPAC3-[(5-bromothiophene-2-carbonyl)amino]-N-[4-(5-imino-1,4-oxazepan-4-yl)-3-methylphenyl]oxolane-3-carboxamide
SMILES[H]/N=C1\CCOCCN1c1ccc(NC(=O)C2(NC(=O)c3ccc(Br)s3)CCOC2)cc1C
InChIInChI=1S/C22H25BrN4O4S/c1-14-12-15(2-3-16(14)27-8-11-30-9-6-19(27)24)25-21(29)22(7-10-31-13-22)26-20(28)17-4-5-18(23)32-17/h2-5,12,24H,6-11,13H2,1H3,(H,25,29)(H,26,28)/b24-19+
InChIKeyFSOOGNCHDZKHLE-LYBHJNIJSA-N
MW521.44 g/mol
LogP3.55
Rot. Bonds5

About 3-[(5-bromothiophene-2-carbonyl)amino]-N-[4-(5-imino-1,4-oxazepan-4-yl)-3-methylphenyl]oxolane-3-carboxamide

3-[(5-bromothiophene-2-carbonyl)amino]-N-[4-(5-imino-1,4-oxazepan-4-yl)-3-methylphenyl]oxolane-3-carboxamide (PubChem CID 69053523) has the molecular formula C22H25BrN4O4S and a molecular weight of 521.44 g/mol. Its IUPAC name is 3-[(5-bromothiophene-2-carbonyl)amino]-N-[4-(5-imino-1,4-oxazepan-4-yl)-3-methylphenyl]oxolane-3-carboxamide.

Molecular Properties

Compound Name3-[(5-bromothiophene-2-carbonyl)amino]-N-[4-(5-imino-1,4-oxazepan-4-yl)-3-methylphenyl]oxolane-3-carboxamide
PubChem CID69053523
Molecular FormulaC22H25BrN4O4S
Molecular Weight521.44 g/mol
Exact Mass520.08
IUPAC Name3-[(5-bromothiophene-2-carbonyl)amino]-N-[4-(5-imino-1,4-oxazepan-4-yl)-3-methylphenyl]oxolane-3-carboxamide
SMILES[H]/N=C1\CCOCCN1c1ccc(NC(=O)C2(NC(=O)c3ccc(Br)s3)CCOC2)cc1C
InChIInChI=1S/C22H25BrN4O4S/c1-14-12-15(2-3-16(14)27-8-11-30-9-6-19(27)24)25-21(29)22(7-10-31-13-22)26-20(28)17-4-5-18(23)32-17/h2-5,12,24H,6-11,13H2,1H3,(H,25,29)(H,26,28)/b24-19+
InChIKeyFSOOGNCHDZKHLE-LYBHJNIJSA-N
XLogP3.55
TPSA103.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.44
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-N-[1-[[4-(3-iminomorpholin-4-yl)-3-methylphenyl]carbamoyl]cyclobutyl]thiophene-2-carboxamide
CID 69055172
(5-bromothiophen-2-yl) N-[3-[[3-methyl-4-(5-oxo-1,4-oxazepan-4-yl)phenyl]carbamoyl]oxolan-3-yl]carbamate
CID 69465984
3-[(5-bromothiophene-2-carbonyl)amino]-N-[3-fluoro-4-(3-oxomorpholin-4-yl)phenyl]oxolane-3-carboxamide
CID 69053609
5-bromo-N-[1-[[4-(3-cyanoiminomorpholin-4-yl)-3-methylphenyl]carbamoyl]cyclobutyl]thiophene-2-carboxamide
CID 87675729
(5-bromothiophen-2-yl) N-[3-[[4-(5-cyanoimino-1,4-oxazepan-4-yl)-3-methylphenyl]carbamoyl]oxolan-3-yl]carbamate
CID 87846814
(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-[3-[[3-chloro-4-(2-iminopiperidin-1-yl)phenyl]carbamoyl]oxolan-3-yl]carbamate
CID 91525158
5-bromo-N-[1-[[3-methyl-4-(3-nitroiminomorpholin-4-yl)phenyl]carbamoyl]cyclobutyl]thiophene-2-carboxamide
CID 69053534
(3S)-3-[(5-bromothiophene-2-carbonyl)amino]-N-[4-(5-cyanoimino-1,4-oxazepan-4-yl)phenyl]oxolane-3-carboxamide;methoxymethane
CID 143713778
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-chloro-4-(pyrrolidine-1-carbonyl)phenyl]oxolane-3-carboxamide
CID 68637675
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 3-[(5-bromothiophene-2-carbonyl)amino]-N-[4-(5-imino-1,4-oxazepan-4-yl)-3-methylphenyl]oxolane-3-carboxamide?
The IUPAC name of 3-[(5-bromothiophene-2-carbonyl)amino]-N-[4-(5-imino-1,4-oxazepan-4-yl)-3-methylphenyl]oxolane-3-carboxamide (CID 69053523) is 3-[(5-bromothiophene-2-carbonyl)amino]-N-[4-(5-imino-1,4-oxazepan-4-yl)-3-methylphenyl]oxolane-3-carboxamide.
What is the SMILES notation for 3-[(5-bromothiophene-2-carbonyl)amino]-N-[4-(5-imino-1,4-oxazepan-4-yl)-3-methylphenyl]oxolane-3-carboxamide?
The canonical SMILES for 3-[(5-bromothiophene-2-carbonyl)amino]-N-[4-(5-imino-1,4-oxazepan-4-yl)-3-methylphenyl]oxolane-3-carboxamide is [H]/N=C1\CCOCCN1c1ccc(NC(=O)C2(NC(=O)c3ccc(Br)s3)CCOC2)cc1C.
What is the InChIKey of 3-[(5-bromothiophene-2-carbonyl)amino]-N-[4-(5-imino-1,4-oxazepan-4-yl)-3-methylphenyl]oxolane-3-carboxamide?
The InChIKey is FSOOGNCHDZKHLE-LYBHJNIJSA-N. The full InChI is InChI=1S/C22H25BrN4O4S/c1-14-12-15(2-3-16(14)27-8-11-30-9-6-19(27)24)25-21(29)22(7-10-31-13-22)26-20(28)17-4-5-18(23)32-17/h2-5,12,24H,6-11,13H2,1H3,(H,25,29)(H,26,28)/b24-19+.
What are the key properties of 3-[(5-bromothiophene-2-carbonyl)amino]-N-[4-(5-imino-1,4-oxazepan-4-yl)-3-methylphenyl]oxolane-3-carboxamide?
3-[(5-bromothiophene-2-carbonyl)amino]-N-[4-(5-imino-1,4-oxazepan-4-yl)-3-methylphenyl]oxolane-3-carboxamide has a molecular weight of 521.44 g/mol, XLogP of 3.55, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromothiophene-2-carbonyl)amino]-N-[4-(5-imino-1,4-oxazepan-4-yl)-3-methylphenyl]oxolane-3-carboxamide is sourced from PubChem (CID 69053523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).