N-[3-[benzyl(methyl)carbamoyl]-4-[4-(cyclopentanecarbonyl)piperazin-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide

C33H36N4O5 — CID 42673232

IUPACN-[3-[benzyl(methyl)carbamoyl]-4-[4-(cyclopentanecarbonyl)piperazin-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide
SMILESCN(Cc1ccccc1)C(=O)c1cc(NC(=O)c2ccc3c(c2)OCO3)ccc1N1CCN(C(=O)C2CCCC2)CC1
InChIInChI=1S/C33H36N4O5/c1-35(21-23-7-3-2-4-8-23)33(40)27-20-26(34-31(38)25-11-14-29-30(19-25)42-22-41-29)12-13-28(27)36-15-17-37(18-16-36)32(39)24-9-5-6-10-24/h2-4,7-8,11-14,19-20,24H,5-6,9-10,15-18,21-22H2,1H3,(H,34,38)
InChIKeyUBHGIBODSZFRQZ-UHFFFAOYSA-N
MW568.67 g/mol
LogP4.78
Rot. Bonds7

About N-[3-[benzyl(methyl)carbamoyl]-4-[4-(cyclopentanecarbonyl)piperazin-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide

N-[3-[benzyl(methyl)carbamoyl]-4-[4-(cyclopentanecarbonyl)piperazin-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 42673232) has the molecular formula C33H36N4O5 and a molecular weight of 568.67 g/mol. Its IUPAC name is N-[3-[benzyl(methyl)carbamoyl]-4-[4-(cyclopentanecarbonyl)piperazin-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[3-[benzyl(methyl)carbamoyl]-4-[4-(cyclopentanecarbonyl)piperazin-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide
PubChem CID42673232
Molecular FormulaC33H36N4O5
Molecular Weight568.67 g/mol
Exact Mass568.27
IUPAC NameN-[3-[benzyl(methyl)carbamoyl]-4-[4-(cyclopentanecarbonyl)piperazin-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide
SMILESCN(Cc1ccccc1)C(=O)c1cc(NC(=O)c2ccc3c(c2)OCO3)ccc1N1CCN(C(=O)C2CCCC2)CC1
InChIInChI=1S/C33H36N4O5/c1-35(21-23-7-3-2-4-8-23)33(40)27-20-26(34-31(38)25-11-14-29-30(19-25)42-22-41-29)12-13-28(27)36-15-17-37(18-16-36)32(39)24-9-5-6-10-24/h2-4,7-8,11-14,19-20,24H,5-6,9-10,15-18,21-22H2,1H3,(H,34,38)
InChIKeyUBHGIBODSZFRQZ-UHFFFAOYSA-N
XLogP4.78
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.67
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze N-[3-[benzyl(methyl)carbamoyl]-4-[4-(cyclopentanecarbonyl)piperazin-1-yl]phenyl]-1,3-benzodioxole-5-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

N-[3-[benzyl(methyl)carbamoyl]-4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide
CID 42822176
N-[3-[benzyl(methyl)carbamoyl]-4-[4-(cyclopentanecarbonyl)piperazin-1-yl]phenyl]furan-2-carboxamide
CID 42673221
N-[3-[benzyl(methyl)carbamoyl]-4-[4-[(2S)-2-phenylbutanoyl]piperazin-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide
CID 98232532
4-[2-[benzyl(methyl)carbamoyl]-4-(cyclopentanecarbonylamino)phenyl]-N-(4-methylphenyl)piperazine-1-carboxamide
CID 42673345
5-benzamido-2-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-N,N-diethylbenzamide
CID 42675297
5-benzamido-N-benzyl-2-[4-(4-chlorobenzoyl)piperazin-1-yl]-N-methylbenzamide
CID 42673473
N-[4-(4-methylpiperidin-1-yl)-3-(2-phenylethylcarbamoyl)phenyl]-1,3-benzodioxole-5-carboxamide
CID 42757099
4-[2-[benzyl(methyl)carbamoyl]-4-(furan-2-carbonylamino)phenyl]-N-cyclohexylpiperazine-1-carboxamide
CID 42673367
4-[2-[benzyl(methyl)carbamoyl]-4-[(4-methylbenzoyl)amino]phenyl]-N-propan-2-yl-1,4-diazepane-1-carboxamide
CID 83283626
N-[3-(diethylcarbamoyl)-4-[4-(2-phenylbutanoyl)piperazin-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide
CID 42673157
5-benzamido-N-benzyl-N-methyl-2-[4-[(2R)-2-phenylbutanoyl]-1,4-diazepan-1-yl]benzamide
CID 98337892
5-benzamido-2-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-N,N-diethylbenzamide
CID 42675254

Frequently Asked Questions

What is the IUPAC name of N-[3-[benzyl(methyl)carbamoyl]-4-[4-(cyclopentanecarbonyl)piperazin-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[3-[benzyl(methyl)carbamoyl]-4-[4-(cyclopentanecarbonyl)piperazin-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide (CID 42673232) is N-[3-[benzyl(methyl)carbamoyl]-4-[4-(cyclopentanecarbonyl)piperazin-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[3-[benzyl(methyl)carbamoyl]-4-[4-(cyclopentanecarbonyl)piperazin-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[3-[benzyl(methyl)carbamoyl]-4-[4-(cyclopentanecarbonyl)piperazin-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide is CN(Cc1ccccc1)C(=O)c1cc(NC(=O)c2ccc3c(c2)OCO3)ccc1N1CCN(C(=O)C2CCCC2)CC1.
What is the InChIKey of N-[3-[benzyl(methyl)carbamoyl]-4-[4-(cyclopentanecarbonyl)piperazin-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is UBHGIBODSZFRQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N4O5/c1-35(21-23-7-3-2-4-8-23)33(40)27-20-26(34-31(38)25-11-14-29-30(19-25)42-22-41-29)12-13-28(27)36-15-17-37(18-16-36)32(39)24-9-5-6-10-24/h2-4,7-8,11-14,19-20,24H,5-6,9-10,15-18,21-22H2,1H3,(H,34,38).
What are the key properties of N-[3-[benzyl(methyl)carbamoyl]-4-[4-(cyclopentanecarbonyl)piperazin-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide?
N-[3-[benzyl(methyl)carbamoyl]-4-[4-(cyclopentanecarbonyl)piperazin-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 568.67 g/mol, XLogP of 4.78, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[benzyl(methyl)carbamoyl]-4-[4-(cyclopentanecarbonyl)piperazin-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 42673232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).