6-(4-bromo-2-methylanilino)-7-fluoro-3-[4-(1-oxo-1,4-thiazinan-4-yl)butyl]benzimidazole-5-carbaldehyde

C23H26BrFN4O2S — CID 142808179

IUPAC6-(4-bromo-2-methylanilino)-7-fluoro-3-[4-(1-oxo-1,4-thiazinan-4-yl)butyl]benzimidazole-5-carbaldehyde
SMILESCc1cc(Br)ccc1Nc1c(C=O)cc2c(ncn2CCCCN2CCS(=O)CC2)c1F
InChIInChI=1S/C23H26BrFN4O2S/c1-16-12-18(24)4-5-19(16)27-22-17(14-30)13-20-23(21(22)25)26-15-29(20)7-3-2-6-28-8-10-32(31)11-9-28/h4-5,12-15,27H,2-3,6-11H2,1H3
InChIKeyIJHWEOXHGQMMIC-UHFFFAOYSA-N
MW521.46 g/mol
LogP4.65
Rot. Bonds8

About 6-(4-bromo-2-methylanilino)-7-fluoro-3-[4-(1-oxo-1,4-thiazinan-4-yl)butyl]benzimidazole-5-carbaldehyde

6-(4-bromo-2-methylanilino)-7-fluoro-3-[4-(1-oxo-1,4-thiazinan-4-yl)butyl]benzimidazole-5-carbaldehyde (PubChem CID 142808179) has the molecular formula C23H26BrFN4O2S and a molecular weight of 521.46 g/mol. Its IUPAC name is 6-(4-bromo-2-methylanilino)-7-fluoro-3-[4-(1-oxo-1,4-thiazinan-4-yl)butyl]benzimidazole-5-carbaldehyde.

Molecular Properties

Compound Name6-(4-bromo-2-methylanilino)-7-fluoro-3-[4-(1-oxo-1,4-thiazinan-4-yl)butyl]benzimidazole-5-carbaldehyde
PubChem CID142808179
Molecular FormulaC23H26BrFN4O2S
Molecular Weight521.46 g/mol
Exact Mass520.09
IUPAC Name6-(4-bromo-2-methylanilino)-7-fluoro-3-[4-(1-oxo-1,4-thiazinan-4-yl)butyl]benzimidazole-5-carbaldehyde
SMILESCc1cc(Br)ccc1Nc1c(C=O)cc2c(ncn2CCCCN2CCS(=O)CC2)c1F
InChIInChI=1S/C23H26BrFN4O2S/c1-16-12-18(24)4-5-19(16)27-22-17(14-30)13-20-23(21(22)25)26-15-29(20)7-3-2-6-28-8-10-32(31)11-9-28/h4-5,12-15,27H,2-3,6-11H2,1H3
InChIKeyIJHWEOXHGQMMIC-UHFFFAOYSA-N
XLogP4.65
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.46
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-(4-bromo-2-methylanilino)-N-(cyclopropylmethoxy)-7-fluoro-N-methyl-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide
CID 130240953
6-(4-bromo-2-chloroanilino)-7-fluoro-3-methylbenzimidazole-5-carbaldehyde
CID 21114207
methyl 6-(4-bromo-2-methylanilino)-7-fluoro-3-(2-methylsulfinylethyl)benzimidazole-5-carboxylate
CID 129042125
6-(4-chloro-2-methylanilino)-7-fluoro-3-(4-pyrrolidin-1-ylbutyl)benzimidazole-5-carboxamide
CID 130240962
6-(4-bromo-2-methylanilino)-N-(cyclopropylmethoxy)-7-fluoro-3-pent-4-enylbenzimidazole-5-carboxamide
CID 58890614
6-(4-bromo-2-methylanilino)-N-(cyclopropylmethoxy)-7-fluoro-3-[4-(3-methylmorpholin-4-yl)butyl]benzimidazole-5-carboxamide
CID 130241045
N-(cyclopropylmethoxy)-6-(2,4-dimethylanilino)-7-fluoro-3-(4-piperidin-1-ylbutyl)benzimidazole-5-carboxamide
CID 89127377
6-(4-bromo-2-methylanilino)-3-(2-cyanoethyl)-N-(cyclopropylmethoxy)-7-fluorobenzimidazole-5-carboxamide
CID 87688562
N-(cyclopropylmethoxy)-6-(2,4-dimethylanilino)-7-fluoro-3-(4-thiomorpholin-4-ylbutyl)benzimidazole-5-carboxamide
CID 154471189
6-(4-bromo-2-chloroanilino)-7-fluoro-3-(2-methylsulfonylethyl)benzimidazole-5-carboxylic acid
CID 11466009
methyl 6-(4-bromo-2-chloroanilino)-3-(2-chloroethyl)-7-fluorobenzimidazole-5-carboxylate
CID 69087613
6-(4-bromo-2-chloroanilino)-N-(cyclopropylmethoxy)-7-fluoro-3-[3-(4-pyridin-4-ylpiperazin-1-yl)propyl]benzimidazole-5-carboxamide
CID 11204563

Frequently Asked Questions

What is the IUPAC name of 6-(4-bromo-2-methylanilino)-7-fluoro-3-[4-(1-oxo-1,4-thiazinan-4-yl)butyl]benzimidazole-5-carbaldehyde?
The IUPAC name of 6-(4-bromo-2-methylanilino)-7-fluoro-3-[4-(1-oxo-1,4-thiazinan-4-yl)butyl]benzimidazole-5-carbaldehyde (CID 142808179) is 6-(4-bromo-2-methylanilino)-7-fluoro-3-[4-(1-oxo-1,4-thiazinan-4-yl)butyl]benzimidazole-5-carbaldehyde.
What is the SMILES notation for 6-(4-bromo-2-methylanilino)-7-fluoro-3-[4-(1-oxo-1,4-thiazinan-4-yl)butyl]benzimidazole-5-carbaldehyde?
The canonical SMILES for 6-(4-bromo-2-methylanilino)-7-fluoro-3-[4-(1-oxo-1,4-thiazinan-4-yl)butyl]benzimidazole-5-carbaldehyde is Cc1cc(Br)ccc1Nc1c(C=O)cc2c(ncn2CCCCN2CCS(=O)CC2)c1F.
What is the InChIKey of 6-(4-bromo-2-methylanilino)-7-fluoro-3-[4-(1-oxo-1,4-thiazinan-4-yl)butyl]benzimidazole-5-carbaldehyde?
The InChIKey is IJHWEOXHGQMMIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26BrFN4O2S/c1-16-12-18(24)4-5-19(16)27-22-17(14-30)13-20-23(21(22)25)26-15-29(20)7-3-2-6-28-8-10-32(31)11-9-28/h4-5,12-15,27H,2-3,6-11H2,1H3.
What are the key properties of 6-(4-bromo-2-methylanilino)-7-fluoro-3-[4-(1-oxo-1,4-thiazinan-4-yl)butyl]benzimidazole-5-carbaldehyde?
6-(4-bromo-2-methylanilino)-7-fluoro-3-[4-(1-oxo-1,4-thiazinan-4-yl)butyl]benzimidazole-5-carbaldehyde has a molecular weight of 521.46 g/mol, XLogP of 4.65, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-bromo-2-methylanilino)-7-fluoro-3-[4-(1-oxo-1,4-thiazinan-4-yl)butyl]benzimidazole-5-carbaldehyde is sourced from PubChem (CID 142808179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).