1-[(1R,3S)-3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-N-methyl-2-thiophen-3-ylbenzimidazole-5-carboxamide

C24H23BrN4O2S2 — CID 127044125

IUPAC1-[(1R,3S)-3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-N-methyl-2-thiophen-3-ylbenzimidazole-5-carboxamide
SMILESCNC(=O)c1ccc2c(c1)nc(-c1ccsc1)n2[C@@H]1CCC[C@H](NC(=O)c2ccc(Br)s2)C1
InChIInChI=1S/C24H23BrN4O2S2/c1-26-23(30)14-5-6-19-18(11-14)28-22(15-9-10-32-13-15)29(19)17-4-2-3-16(12-17)27-24(31)20-7-8-21(25)33-20/h5-11,13,16-17H,2-4,12H2,1H3,(H,26,30)(H,27,31)/t16-,17+/m0/s1
InChIKeyBMDSWZUUTODVHM-DLBZAZTESA-N
MW543.51 g/mol
LogP5.86
Rot. Bonds5

About 1-[(1R,3S)-3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-N-methyl-2-thiophen-3-ylbenzimidazole-5-carboxamide

1-[(1R,3S)-3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-N-methyl-2-thiophen-3-ylbenzimidazole-5-carboxamide (PubChem CID 127044125) has the molecular formula C24H23BrN4O2S2 and a molecular weight of 543.51 g/mol. Its IUPAC name is 1-[(1R,3S)-3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-N-methyl-2-thiophen-3-ylbenzimidazole-5-carboxamide.

Molecular Properties

Compound Name1-[(1R,3S)-3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-N-methyl-2-thiophen-3-ylbenzimidazole-5-carboxamide
PubChem CID127044125
Molecular FormulaC24H23BrN4O2S2
Molecular Weight543.51 g/mol
Exact Mass542.04
IUPAC Name1-[(1R,3S)-3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-N-methyl-2-thiophen-3-ylbenzimidazole-5-carboxamide
SMILESCNC(=O)c1ccc2c(c1)nc(-c1ccsc1)n2[C@@H]1CCC[C@H](NC(=O)c2ccc(Br)s2)C1
InChIInChI=1S/C24H23BrN4O2S2/c1-26-23(30)14-5-6-19-18(11-14)28-22(15-9-10-32-13-15)29(19)17-4-2-3-16(12-17)27-24(31)20-7-8-21(25)33-20/h5-11,13,16-17H,2-4,12H2,1H3,(H,26,30)(H,27,31)/t16-,17+/m0/s1
InChIKeyBMDSWZUUTODVHM-DLBZAZTESA-N
XLogP5.86
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.51
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,3S)-3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-N-methyl-2-thiophen-3-ylbenzimidazole-5-carboxamide?
The IUPAC name of 1-[(1R,3S)-3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-N-methyl-2-thiophen-3-ylbenzimidazole-5-carboxamide (CID 127044125) is 1-[(1R,3S)-3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-N-methyl-2-thiophen-3-ylbenzimidazole-5-carboxamide.
What is the SMILES notation for 1-[(1R,3S)-3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-N-methyl-2-thiophen-3-ylbenzimidazole-5-carboxamide?
The canonical SMILES for 1-[(1R,3S)-3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-N-methyl-2-thiophen-3-ylbenzimidazole-5-carboxamide is CNC(=O)c1ccc2c(c1)nc(-c1ccsc1)n2[C@@H]1CCC[C@H](NC(=O)c2ccc(Br)s2)C1.
What is the InChIKey of 1-[(1R,3S)-3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-N-methyl-2-thiophen-3-ylbenzimidazole-5-carboxamide?
The InChIKey is BMDSWZUUTODVHM-DLBZAZTESA-N. The full InChI is InChI=1S/C24H23BrN4O2S2/c1-26-23(30)14-5-6-19-18(11-14)28-22(15-9-10-32-13-15)29(19)17-4-2-3-16(12-17)27-24(31)20-7-8-21(25)33-20/h5-11,13,16-17H,2-4,12H2,1H3,(H,26,30)(H,27,31)/t16-,17+/m0/s1.
What are the key properties of 1-[(1R,3S)-3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-N-methyl-2-thiophen-3-ylbenzimidazole-5-carboxamide?
1-[(1R,3S)-3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-N-methyl-2-thiophen-3-ylbenzimidazole-5-carboxamide has a molecular weight of 543.51 g/mol, XLogP of 5.86, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,3S)-3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-N-methyl-2-thiophen-3-ylbenzimidazole-5-carboxamide is sourced from PubChem (CID 127044125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).