(3S)-3-[(5-bromothiophene-2-carbonyl)amino]-N-[4-(5-cyanoimino-1,4-oxazepan-4-yl)phenyl]oxolane-3-carboxamide;methoxymethane

C24H28BrN5O5S — CID 143713778

IUPAC(3S)-3-[(5-bromothiophene-2-carbonyl)amino]-N-[4-(5-cyanoimino-1,4-oxazepan-4-yl)phenyl]oxolane-3-carboxamide;methoxymethane
SMILESCOC.N#C/N=C1\CCOCCN1c1ccc(NC(=O)[C@]2(NC(=O)c3ccc(Br)s3)CCOC2)cc1
InChIInChI=1S/C22H22BrN5O4S.C2H6O/c23-18-6-5-17(33-18)20(29)27-22(8-11-32-13-22)21(30)26-15-1-3-16(4-2-15)28-9-12-31-10-7-19(28)25-14-24;1-3-2/h1-6H,7-13H2,(H,26,30)(H,27,29);1-2H3/b25-19+;/t22-;/m0./s1
InChIKeyXJKZWYFGDPEVSO-PZMJPHPISA-N
MW578.49 g/mol
LogP3.41
Rot. Bonds5

About (3S)-3-[(5-bromothiophene-2-carbonyl)amino]-N-[4-(5-cyanoimino-1,4-oxazepan-4-yl)phenyl]oxolane-3-carboxamide;methoxymethane

(3S)-3-[(5-bromothiophene-2-carbonyl)amino]-N-[4-(5-cyanoimino-1,4-oxazepan-4-yl)phenyl]oxolane-3-carboxamide;methoxymethane (PubChem CID 143713778) has the molecular formula C24H28BrN5O5S and a molecular weight of 578.49 g/mol. Its IUPAC name is (3S)-3-[(5-bromothiophene-2-carbonyl)amino]-N-[4-(5-cyanoimino-1,4-oxazepan-4-yl)phenyl]oxolane-3-carboxamide;methoxymethane.

Molecular Properties

Compound Name(3S)-3-[(5-bromothiophene-2-carbonyl)amino]-N-[4-(5-cyanoimino-1,4-oxazepan-4-yl)phenyl]oxolane-3-carboxamide;methoxymethane
PubChem CID143713778
Molecular FormulaC24H28BrN5O5S
Molecular Weight578.49 g/mol
Exact Mass577.10
IUPAC Name(3S)-3-[(5-bromothiophene-2-carbonyl)amino]-N-[4-(5-cyanoimino-1,4-oxazepan-4-yl)phenyl]oxolane-3-carboxamide;methoxymethane
SMILESCOC.N#C/N=C1\CCOCCN1c1ccc(NC(=O)[C@]2(NC(=O)c3ccc(Br)s3)CCOC2)cc1
InChIInChI=1S/C22H22BrN5O4S.C2H6O/c23-18-6-5-17(33-18)20(29)27-22(8-11-32-13-22)21(30)26-15-1-3-16(4-2-15)28-9-12-31-10-7-19(28)25-14-24;1-3-2/h1-6H,7-13H2,(H,26,30)(H,27,29);1-2H3/b25-19+;/t22-;/m0./s1
InChIKeyXJKZWYFGDPEVSO-PZMJPHPISA-N
XLogP3.41
TPSA125.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.49
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-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
5-bromo-N-[1-[[4-(3-cyanoiminomorpholin-4-yl)-3-methylphenyl]carbamoyl]cyclobutyl]thiophene-2-carboxamide
CID 87675729
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-[3-chloro-4-(pyrrolidine-1-carbonyl)phenyl]oxolane-3-carboxamide
CID 68637675
(5-bromothiophen-2-yl) N-[3-[[3-methyl-4-(5-oxo-1,4-oxazepan-4-yl)phenyl]carbamoyl]oxolan-3-yl]carbamate
CID 69465984
N-[3-bromo-4-(pyrrolidine-1-carbonyl)phenyl]-4-[(5-bromothiophene-2-carbonyl)amino]oxane-4-carboxamide
CID 68638400
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
5-bromo-N-(4-cyanooxan-4-yl)thiophene-2-carboxamide
CID 56791272
5-ethynyl-N-[(3R)-3-[[4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]thiolan-3-yl]thiophene-2-carboxamide
CID 87573834
5-bromo-N-[1-[[4-(3-iminomorpholin-4-yl)-3-methylphenyl]carbamoyl]cyclobutyl]thiophene-2-carboxamide
CID 69055172

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(5-bromothiophene-2-carbonyl)amino]-N-[4-(5-cyanoimino-1,4-oxazepan-4-yl)phenyl]oxolane-3-carboxamide;methoxymethane?
The IUPAC name of (3S)-3-[(5-bromothiophene-2-carbonyl)amino]-N-[4-(5-cyanoimino-1,4-oxazepan-4-yl)phenyl]oxolane-3-carboxamide;methoxymethane (CID 143713778) is (3S)-3-[(5-bromothiophene-2-carbonyl)amino]-N-[4-(5-cyanoimino-1,4-oxazepan-4-yl)phenyl]oxolane-3-carboxamide;methoxymethane.
What is the SMILES notation for (3S)-3-[(5-bromothiophene-2-carbonyl)amino]-N-[4-(5-cyanoimino-1,4-oxazepan-4-yl)phenyl]oxolane-3-carboxamide;methoxymethane?
The canonical SMILES for (3S)-3-[(5-bromothiophene-2-carbonyl)amino]-N-[4-(5-cyanoimino-1,4-oxazepan-4-yl)phenyl]oxolane-3-carboxamide;methoxymethane is COC.N#C/N=C1\CCOCCN1c1ccc(NC(=O)[C@]2(NC(=O)c3ccc(Br)s3)CCOC2)cc1.
What is the InChIKey of (3S)-3-[(5-bromothiophene-2-carbonyl)amino]-N-[4-(5-cyanoimino-1,4-oxazepan-4-yl)phenyl]oxolane-3-carboxamide;methoxymethane?
The InChIKey is XJKZWYFGDPEVSO-PZMJPHPISA-N. The full InChI is InChI=1S/C22H22BrN5O4S.C2H6O/c23-18-6-5-17(33-18)20(29)27-22(8-11-32-13-22)21(30)26-15-1-3-16(4-2-15)28-9-12-31-10-7-19(28)25-14-24;1-3-2/h1-6H,7-13H2,(H,26,30)(H,27,29);1-2H3/b25-19+;/t22-;/m0./s1.
What are the key properties of (3S)-3-[(5-bromothiophene-2-carbonyl)amino]-N-[4-(5-cyanoimino-1,4-oxazepan-4-yl)phenyl]oxolane-3-carboxamide;methoxymethane?
(3S)-3-[(5-bromothiophene-2-carbonyl)amino]-N-[4-(5-cyanoimino-1,4-oxazepan-4-yl)phenyl]oxolane-3-carboxamide;methoxymethane has a molecular weight of 578.49 g/mol, XLogP of 3.41, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(5-bromothiophene-2-carbonyl)amino]-N-[4-(5-cyanoimino-1,4-oxazepan-4-yl)phenyl]oxolane-3-carboxamide;methoxymethane is sourced from PubChem (CID 143713778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).