(5-bromothiophen-2-yl) N-[3-[[4-(5-cyanoimino-1,4-oxazepan-4-yl)-3-methylphenyl]carbamoyl]oxolan-3-yl]carbamate

C23H24BrN5O5S — CID 87846814

IUPAC(5-bromothiophen-2-yl) N-[3-[[4-(5-cyanoimino-1,4-oxazepan-4-yl)-3-methylphenyl]carbamoyl]oxolan-3-yl]carbamate
SMILESCc1cc(NC(=O)C2(NC(=O)Oc3ccc(Br)s3)CCOC2)ccc1N1CCOCC/C1=N\C#N
InChIInChI=1S/C23H24BrN5O5S/c1-15-12-16(2-3-17(15)29-8-11-32-9-6-19(29)26-14-25)27-21(30)23(7-10-33-13-23)28-22(31)34-20-5-4-18(24)35-20/h2-5,12H,6-11,13H2,1H3,(H,27,30)(H,28,31)/b26-19+
InChIKeyZODVVFHGDWLTTM-LGUFXXKBSA-N
MW562.45 g/mol
LogP3.81
Rot. Bonds5

About (5-bromothiophen-2-yl) N-[3-[[4-(5-cyanoimino-1,4-oxazepan-4-yl)-3-methylphenyl]carbamoyl]oxolan-3-yl]carbamate

(5-bromothiophen-2-yl) N-[3-[[4-(5-cyanoimino-1,4-oxazepan-4-yl)-3-methylphenyl]carbamoyl]oxolan-3-yl]carbamate (PubChem CID 87846814) has the molecular formula C23H24BrN5O5S and a molecular weight of 562.45 g/mol. Its IUPAC name is (5-bromothiophen-2-yl) N-[3-[[4-(5-cyanoimino-1,4-oxazepan-4-yl)-3-methylphenyl]carbamoyl]oxolan-3-yl]carbamate.

Molecular Properties

Compound Name(5-bromothiophen-2-yl) N-[3-[[4-(5-cyanoimino-1,4-oxazepan-4-yl)-3-methylphenyl]carbamoyl]oxolan-3-yl]carbamate
PubChem CID87846814
Molecular FormulaC23H24BrN5O5S
Molecular Weight562.45 g/mol
Exact Mass561.07
IUPAC Name(5-bromothiophen-2-yl) N-[3-[[4-(5-cyanoimino-1,4-oxazepan-4-yl)-3-methylphenyl]carbamoyl]oxolan-3-yl]carbamate
SMILESCc1cc(NC(=O)C2(NC(=O)Oc3ccc(Br)s3)CCOC2)ccc1N1CCOCC/C1=N\C#N
InChIInChI=1S/C23H24BrN5O5S/c1-15-12-16(2-3-17(15)29-8-11-32-9-6-19(29)26-14-25)27-21(30)23(7-10-33-13-23)28-22(31)34-20-5-4-18(24)35-20/h2-5,12H,6-11,13H2,1H3,(H,27,30)(H,28,31)/b26-19+
InChIKeyZODVVFHGDWLTTM-LGUFXXKBSA-N
XLogP3.81
TPSA125.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.45
LogP ≤ 53.81
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-[[3-methyl-4-(5-oxo-1,4-oxazepan-4-yl)phenyl]carbamoyl]oxolan-3-yl]carbamate
CID 69465984
(5-bromothiophen-2-yl) N-[3-[[3-methyl-4-(3-sulfanylidenemorpholin-4-yl)phenyl]carbamoyl]oxolan-3-yl]carbamate
CID 90820046
(3S)-3-[(5-bromothiophene-2-carbonyl)amino]-N-[4-(5-cyanoimino-1,4-oxazepan-4-yl)phenyl]oxolane-3-carboxamide;methoxymethane
CID 143713778
5-bromo-N-[1-[[4-(3-cyanoiminomorpholin-4-yl)-3-methylphenyl]carbamoyl]cyclobutyl]thiophene-2-carboxamide
CID 87675729
(5-bromothiophen-2-yl) N-[1-acetyl-4-[[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]piperidin-4-yl]carbamate
CID 91387562
3-[(5-bromothiophene-2-carbonyl)amino]-N-[4-(5-imino-1,4-oxazepan-4-yl)-3-methylphenyl]oxolane-3-carboxamide
CID 69053523
(5-bromothiophen-2-yl) N-[3-[[3-chloro-4-(5-oxo-1,4-oxazepan-4-yl)phenyl]carbamoyl]oxetan-3-yl]carbamate
CID 69467427
(5-ethynylthiophen-2-yl) N-[3-[[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]carbamoyl]oxolan-3-yl]carbamate
CID 87792575
(5-bromothiophen-2-yl) N-[3-[[3-chloro-4-(2-iminopiperidin-1-yl)phenyl]carbamoyl]oxolan-3-yl]carbamate
CID 91525158
(5-bromothiophen-2-yl) N-[1-[[3-bromo-4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]cyclopentyl]carbamate
CID 90983061
(5-chlorothiophen-2-yl) N-[1-[[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]cyclobutyl]carbamate
CID 91247668
(5-bromothiophen-2-yl) N-[1-[[4-(3-oxomorpholin-4-yl)-3-(trifluoromethyl)phenyl]carbamoyl]cyclopentyl]carbamate
CID 90810431

Frequently Asked Questions

What is the IUPAC name of (5-bromothiophen-2-yl) N-[3-[[4-(5-cyanoimino-1,4-oxazepan-4-yl)-3-methylphenyl]carbamoyl]oxolan-3-yl]carbamate?
The IUPAC name of (5-bromothiophen-2-yl) N-[3-[[4-(5-cyanoimino-1,4-oxazepan-4-yl)-3-methylphenyl]carbamoyl]oxolan-3-yl]carbamate (CID 87846814) is (5-bromothiophen-2-yl) N-[3-[[4-(5-cyanoimino-1,4-oxazepan-4-yl)-3-methylphenyl]carbamoyl]oxolan-3-yl]carbamate.
What is the SMILES notation for (5-bromothiophen-2-yl) N-[3-[[4-(5-cyanoimino-1,4-oxazepan-4-yl)-3-methylphenyl]carbamoyl]oxolan-3-yl]carbamate?
The canonical SMILES for (5-bromothiophen-2-yl) N-[3-[[4-(5-cyanoimino-1,4-oxazepan-4-yl)-3-methylphenyl]carbamoyl]oxolan-3-yl]carbamate is Cc1cc(NC(=O)C2(NC(=O)Oc3ccc(Br)s3)CCOC2)ccc1N1CCOCC/C1=N\C#N.
What is the InChIKey of (5-bromothiophen-2-yl) N-[3-[[4-(5-cyanoimino-1,4-oxazepan-4-yl)-3-methylphenyl]carbamoyl]oxolan-3-yl]carbamate?
The InChIKey is ZODVVFHGDWLTTM-LGUFXXKBSA-N. The full InChI is InChI=1S/C23H24BrN5O5S/c1-15-12-16(2-3-17(15)29-8-11-32-9-6-19(29)26-14-25)27-21(30)23(7-10-33-13-23)28-22(31)34-20-5-4-18(24)35-20/h2-5,12H,6-11,13H2,1H3,(H,27,30)(H,28,31)/b26-19+.
What are the key properties of (5-bromothiophen-2-yl) N-[3-[[4-(5-cyanoimino-1,4-oxazepan-4-yl)-3-methylphenyl]carbamoyl]oxolan-3-yl]carbamate?
(5-bromothiophen-2-yl) N-[3-[[4-(5-cyanoimino-1,4-oxazepan-4-yl)-3-methylphenyl]carbamoyl]oxolan-3-yl]carbamate has a molecular weight of 562.45 g/mol, XLogP of 3.81, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromothiophen-2-yl) N-[3-[[4-(5-cyanoimino-1,4-oxazepan-4-yl)-3-methylphenyl]carbamoyl]oxolan-3-yl]carbamate is sourced from PubChem (CID 87846814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).