5-[4-[cyclohexanecarbonyl-[(1-methylbenzimidazol-2-yl)methyl]amino]phenyl]-N-(2-pyrrolidin-1-ylethyl)furan-2-carboxamide

C33H39N5O3 — CID 70036888

IUPAC5-[4-[cyclohexanecarbonyl-[(1-methylbenzimidazol-2-yl)methyl]amino]phenyl]-N-(2-pyrrolidin-1-ylethyl)furan-2-carboxamide
SMILESCn1c(CN(C(=O)C2CCCCC2)c2ccc(-c3ccc(C(=O)NCCN4CCCC4)o3)cc2)nc2ccccc21
InChIInChI=1S/C33H39N5O3/c1-36-28-12-6-5-11-27(28)35-31(36)23-38(33(40)25-9-3-2-4-10-25)26-15-13-24(14-16-26)29-17-18-30(41-29)32(39)34-19-22-37-20-7-8-21-37/h5-6,11-18,25H,2-4,7-10,19-23H2,1H3,(H,34,39)
InChIKeyYLTRDWOETNKWAJ-UHFFFAOYSA-N
MW553.71 g/mol
LogP5.77
Rot. Bonds9

About 5-[4-[cyclohexanecarbonyl-[(1-methylbenzimidazol-2-yl)methyl]amino]phenyl]-N-(2-pyrrolidin-1-ylethyl)furan-2-carboxamide

5-[4-[cyclohexanecarbonyl-[(1-methylbenzimidazol-2-yl)methyl]amino]phenyl]-N-(2-pyrrolidin-1-ylethyl)furan-2-carboxamide (PubChem CID 70036888) has the molecular formula C33H39N5O3 and a molecular weight of 553.71 g/mol. Its IUPAC name is 5-[4-[cyclohexanecarbonyl-[(1-methylbenzimidazol-2-yl)methyl]amino]phenyl]-N-(2-pyrrolidin-1-ylethyl)furan-2-carboxamide.

Molecular Properties

Compound Name5-[4-[cyclohexanecarbonyl-[(1-methylbenzimidazol-2-yl)methyl]amino]phenyl]-N-(2-pyrrolidin-1-ylethyl)furan-2-carboxamide
PubChem CID70036888
Molecular FormulaC33H39N5O3
Molecular Weight553.71 g/mol
Exact Mass553.31
IUPAC Name5-[4-[cyclohexanecarbonyl-[(1-methylbenzimidazol-2-yl)methyl]amino]phenyl]-N-(2-pyrrolidin-1-ylethyl)furan-2-carboxamide
SMILESCn1c(CN(C(=O)C2CCCCC2)c2ccc(-c3ccc(C(=O)NCCN4CCCC4)o3)cc2)nc2ccccc21
InChIInChI=1S/C33H39N5O3/c1-36-28-12-6-5-11-27(28)35-31(36)23-38(33(40)25-9-3-2-4-10-25)26-15-13-24(14-16-26)29-17-18-30(41-29)32(39)34-19-22-37-20-7-8-21-37/h5-6,11-18,25H,2-4,7-10,19-23H2,1H3,(H,34,39)
InChIKeyYLTRDWOETNKWAJ-UHFFFAOYSA-N
XLogP5.77
TPSA83.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.71
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-[4-[cyclohexanecarbonyl-[(1-methylbenzimidazol-2-yl)methyl]amino]phenyl]-N-(2-pyrrolidin-1-ylethyl)furan-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[4-[cyclohexanecarbonyl-[(1-methylbenzimidazol-2-yl)methyl]amino]phenyl]furan-2-carboxylic acid;[5-[4-[(1-methylbenzimidazol-2-yl)methylamino]phenyl]furan-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 70036763
N-[(3-methylphenyl)methyl]-N-[4-[2-oxo-2-(2-piperidin-1-ylethylamino)ethyl]phenyl]cyclopentanecarboxamide
CID 42856764
(3R)-N-cyclohexyl-1-[(1-methylbenzimidazol-2-yl)methyl]piperidine-3-carboxamide
CID 124803554
(3S)-1-[(1-methylbenzimidazol-2-yl)methyl]-N-(2-phenylethyl)piperidine-3-carboxamide
CID 124915385
1-cyclopentyl-2-(1-methylbenzimidazol-2-yl)ethanone
CID 79753927
[(3R)-1-[(1-methylbenzimidazol-2-yl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone
CID 124813623
(3R)-1-[(1-methylbenzimidazol-2-yl)methyl]-N,N-dipropylpiperidine-3-carboxamide
CID 124814723
5-(2,3-dichlorophenyl)-N-[(1-methylbenzimidazol-2-yl)methyl]furan-2-carboxamide
CID 47010120
1-(cyclobutanecarbonyl)-N-methyl-N-[(1-methylbenzimidazol-2-yl)methyl]piperidine-4-carboxamide
CID 72926073
5-(4-chlorophenyl)-N-(2-morpholin-4-ylethyl)furan-2-carboxamide
CID 18162315
(3R)-1-[(1-methylbenzimidazol-2-yl)methyl]-N-phenylpiperidine-3-carboxamide
CID 124590860
2-(1,3-benzodioxol-5-yl)-N-[(1-methylbenzimidazol-2-yl)methyl]-N-(2-pyrrolidin-1-ylethyl)acetamide
CID 42780885

Frequently Asked Questions

What is the IUPAC name of 5-[4-[cyclohexanecarbonyl-[(1-methylbenzimidazol-2-yl)methyl]amino]phenyl]-N-(2-pyrrolidin-1-ylethyl)furan-2-carboxamide?
The IUPAC name of 5-[4-[cyclohexanecarbonyl-[(1-methylbenzimidazol-2-yl)methyl]amino]phenyl]-N-(2-pyrrolidin-1-ylethyl)furan-2-carboxamide (CID 70036888) is 5-[4-[cyclohexanecarbonyl-[(1-methylbenzimidazol-2-yl)methyl]amino]phenyl]-N-(2-pyrrolidin-1-ylethyl)furan-2-carboxamide.
What is the SMILES notation for 5-[4-[cyclohexanecarbonyl-[(1-methylbenzimidazol-2-yl)methyl]amino]phenyl]-N-(2-pyrrolidin-1-ylethyl)furan-2-carboxamide?
The canonical SMILES for 5-[4-[cyclohexanecarbonyl-[(1-methylbenzimidazol-2-yl)methyl]amino]phenyl]-N-(2-pyrrolidin-1-ylethyl)furan-2-carboxamide is Cn1c(CN(C(=O)C2CCCCC2)c2ccc(-c3ccc(C(=O)NCCN4CCCC4)o3)cc2)nc2ccccc21.
What is the InChIKey of 5-[4-[cyclohexanecarbonyl-[(1-methylbenzimidazol-2-yl)methyl]amino]phenyl]-N-(2-pyrrolidin-1-ylethyl)furan-2-carboxamide?
The InChIKey is YLTRDWOETNKWAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N5O3/c1-36-28-12-6-5-11-27(28)35-31(36)23-38(33(40)25-9-3-2-4-10-25)26-15-13-24(14-16-26)29-17-18-30(41-29)32(39)34-19-22-37-20-7-8-21-37/h5-6,11-18,25H,2-4,7-10,19-23H2,1H3,(H,34,39).
What are the key properties of 5-[4-[cyclohexanecarbonyl-[(1-methylbenzimidazol-2-yl)methyl]amino]phenyl]-N-(2-pyrrolidin-1-ylethyl)furan-2-carboxamide?
5-[4-[cyclohexanecarbonyl-[(1-methylbenzimidazol-2-yl)methyl]amino]phenyl]-N-(2-pyrrolidin-1-ylethyl)furan-2-carboxamide has a molecular weight of 553.71 g/mol, XLogP of 5.77, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[cyclohexanecarbonyl-[(1-methylbenzimidazol-2-yl)methyl]amino]phenyl]-N-(2-pyrrolidin-1-ylethyl)furan-2-carboxamide is sourced from PubChem (CID 70036888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).