methyl 1-[3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxylate

C25H23BrN4O3S — CID 164935710

IUPACmethyl 1-[3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)nc(-c1ccccn1)n2C1CCCC(NC(=O)c2ccc(Br)s2)C1
InChIInChI=1S/C25H23BrN4O3S/c1-33-25(32)15-8-9-20-19(13-15)29-23(18-7-2-3-12-27-18)30(20)17-6-4-5-16(14-17)28-24(31)21-10-11-22(26)34-21/h2-3,7-13,16-17H,4-6,14H2,1H3,(H,28,31)
InChIKeyAMNHQWSMVJPLLD-UHFFFAOYSA-N
MW539.46 g/mol
LogP5.62
Rot. Bonds5

About methyl 1-[3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxylate

methyl 1-[3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxylate (PubChem CID 164935710) has the molecular formula C25H23BrN4O3S and a molecular weight of 539.46 g/mol. Its IUPAC name is methyl 1-[3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-[3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxylate
PubChem CID164935710
Molecular FormulaC25H23BrN4O3S
Molecular Weight539.46 g/mol
Exact Mass538.07
IUPAC Namemethyl 1-[3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)nc(-c1ccccn1)n2C1CCCC(NC(=O)c2ccc(Br)s2)C1
InChIInChI=1S/C25H23BrN4O3S/c1-33-25(32)15-8-9-20-19(13-15)29-23(18-7-2-3-12-27-18)30(20)17-6-4-5-16(14-17)28-24(31)21-10-11-22(26)34-21/h2-3,7-13,16-17H,4-6,14H2,1H3,(H,28,31)
InChIKeyAMNHQWSMVJPLLD-UHFFFAOYSA-N
XLogP5.62
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.46
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 1-[3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

Bcat-IN-1
CID 118988431
2-{5-[(R)-4-(2-Imidazo[4,5-b]pyridin-3-yl-acetyl)-3-methyl-piperazin-1-yl]-2-trifluoromethyl-thiazol-4-yl}-1H-benzoimidazole-5-carboxylic acid methyl ester
CID 89726222
methyl 2-[5-[(1-benzylpiperidin-4-yl)carbamoyl]thiophen-2-yl]-3H-benzimidazole-5-carboxylate
CID 44534658
ethyl 2-[5-[(1-benzylpiperidin-4-yl)carbamoyl]thiophen-2-yl]-3H-benzimidazole-5-carboxylate
CID 44534881
1-[(1R,3S)-3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-N-methyl-2-phenylbenzimidazole-5-carboxamide
CID 127043628
1-[(1R,3S)-3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxamide
CID 127043978
1-[(1R,3S)-3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-3-ylbenzimidazole-5-carboxamide
CID 127043979
1-[(1R,3S)-3-[(5-cyanothiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxamide
CID 127044545
1-[(1R,3S)-3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-N-propan-2-yl-2-pyridin-2-ylbenzimidazole-5-carboxamide
CID 127044553
1-[(1R,3S)-3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-N-cyclopropyl-2-pyridin-2-ylbenzimidazole-5-carboxamide
CID 127044726
Ethyl 4-(3-{3-[(thiophen-2-YL)methyl]-3H-imidazo[4,5-B]pyridin-2-YL}propanamido)benzoate
CID 16009266
1-[(1R,3S)-3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-4-ylbenzimidazole-5-carboxamide
CID 127043980

Frequently Asked Questions

What is the IUPAC name of methyl 1-[3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxylate?
The IUPAC name of methyl 1-[3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxylate (CID 164935710) is methyl 1-[3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxylate.
What is the SMILES notation for methyl 1-[3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxylate?
The canonical SMILES for methyl 1-[3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxylate is COC(=O)c1ccc2c(c1)nc(-c1ccccn1)n2C1CCCC(NC(=O)c2ccc(Br)s2)C1.
What is the InChIKey of methyl 1-[3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxylate?
The InChIKey is AMNHQWSMVJPLLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23BrN4O3S/c1-33-25(32)15-8-9-20-19(13-15)29-23(18-7-2-3-12-27-18)30(20)17-6-4-5-16(14-17)28-24(31)21-10-11-22(26)34-21/h2-3,7-13,16-17H,4-6,14H2,1H3,(H,28,31).
What are the key properties of methyl 1-[3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxylate?
methyl 1-[3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxylate has a molecular weight of 539.46 g/mol, XLogP of 5.62, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxylate is sourced from PubChem (CID 164935710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).