2-[2-[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]phenyl]-3H-benzimidazol-5-yl]-1-(4-morpholin-4-ylphenyl)ethanone

C33H35N5O3 — CID 149226429

IUPAC2-[2-[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]phenyl]-3H-benzimidazol-5-yl]-1-(4-morpholin-4-ylphenyl)ethanone
SMILESO=C(Cc1ccc2nc(-c3ccc(N4CCN(C(=O)C5CC5)CC4)cc3)[nH]c2c1)c1ccc(N2CCOCC2)cc1
InChIInChI=1S/C33H35N5O3/c39-31(24-4-8-28(9-5-24)37-17-19-41-20-18-37)22-23-1-12-29-30(21-23)35-32(34-29)25-6-10-27(11-7-25)36-13-15-38(16-14-36)33(40)26-2-3-26/h1,4-12,21,26H,2-3,13-20,22H2,(H,34,35)
InChIKeyXJLJUQBUDDOZCM-UHFFFAOYSA-N
MW549.68 g/mol
LogP4.55
Rot. Bonds7

About 2-[2-[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]phenyl]-3H-benzimidazol-5-yl]-1-(4-morpholin-4-ylphenyl)ethanone

2-[2-[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]phenyl]-3H-benzimidazol-5-yl]-1-(4-morpholin-4-ylphenyl)ethanone (PubChem CID 149226429) has the molecular formula C33H35N5O3 and a molecular weight of 549.68 g/mol. Its IUPAC name is 2-[2-[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]phenyl]-3H-benzimidazol-5-yl]-1-(4-morpholin-4-ylphenyl)ethanone.

Molecular Properties

Compound Name2-[2-[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]phenyl]-3H-benzimidazol-5-yl]-1-(4-morpholin-4-ylphenyl)ethanone
PubChem CID149226429
Molecular FormulaC33H35N5O3
Molecular Weight549.68 g/mol
Exact Mass549.27
IUPAC Name2-[2-[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]phenyl]-3H-benzimidazol-5-yl]-1-(4-morpholin-4-ylphenyl)ethanone
SMILESO=C(Cc1ccc2nc(-c3ccc(N4CCN(C(=O)C5CC5)CC4)cc3)[nH]c2c1)c1ccc(N2CCOCC2)cc1
InChIInChI=1S/C33H35N5O3/c39-31(24-4-8-28(9-5-24)37-17-19-41-20-18-37)22-23-1-12-29-30(21-23)35-32(34-29)25-6-10-27(11-7-25)36-13-15-38(16-14-36)33(40)26-2-3-26/h1,4-12,21,26H,2-3,13-20,22H2,(H,34,35)
InChIKeyXJLJUQBUDDOZCM-UHFFFAOYSA-N
XLogP4.55
TPSA81.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.68
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

Analyze 2-[2-[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]phenyl]-3H-benzimidazol-5-yl]-1-(4-morpholin-4-ylphenyl)ethanone 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

4-[6-[2-[4-[2-hydroxyethyl(methyl)amino]phenyl]-2-oxoethyl]-1H-benzimidazol-2-yl]-N-(4-morpholin-4-ylphenyl)benzamide
CID 148819854
2-[2-(1-methylpiperidin-4-yl)-3H-benzimidazol-5-yl]-1-(4-morpholin-4-ylphenyl)ethanone
CID 157065590
N,2-bis(4-morpholin-4-ylphenyl)-3H-benzimidazole-5-carboxamide
CID 67687499
N-[2-[4-[4-(2-hydroxyethyl)piperidin-1-yl]phenyl]-3H-benzimidazol-5-yl]-4-morpholin-4-ylbenzamide
CID 67112884
2-(4-morpholin-4-ylphenyl)-3H-benzimidazol-5-amine
CID 17325486
N-[2-(4-morpholin-4-ylphenyl)-3H-benzimidazol-5-yl]benzamide
CID 67686989
2-hydroxy-5-(6-morpholin-4-yl-1H-benzimidazol-2-yl)benzoic acid
CID 162530956
1-[4-[4-(6-bromo-1H-benzimidazol-2-yl)phenyl]piperazin-1-yl]ethanone
CID 103597100
4-[4-[5-[2-(4-morpholin-4-ylphenyl)-3H-benzimidazol-5-yl]-1,3,4-oxadiazol-2-yl]phenyl]morpholine
CID 67114161
2-(4-morpholin-4-ylphenyl)-1-phenylethanone
CID 22052973
2-[2-(2,1,3-benzoxadiazol-5-yl)-3H-benzimidazol-5-yl]-1-[4-(dimethylamino)phenyl]ethanone
CID 149485443
2-[2-[4-(dimethylamino)phenyl]-3H-benzimidazol-5-yl]-1-pyridin-4-ylethanone
CID 157283979

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]phenyl]-3H-benzimidazol-5-yl]-1-(4-morpholin-4-ylphenyl)ethanone?
The IUPAC name of 2-[2-[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]phenyl]-3H-benzimidazol-5-yl]-1-(4-morpholin-4-ylphenyl)ethanone (CID 149226429) is 2-[2-[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]phenyl]-3H-benzimidazol-5-yl]-1-(4-morpholin-4-ylphenyl)ethanone.
What is the SMILES notation for 2-[2-[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]phenyl]-3H-benzimidazol-5-yl]-1-(4-morpholin-4-ylphenyl)ethanone?
The canonical SMILES for 2-[2-[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]phenyl]-3H-benzimidazol-5-yl]-1-(4-morpholin-4-ylphenyl)ethanone is O=C(Cc1ccc2nc(-c3ccc(N4CCN(C(=O)C5CC5)CC4)cc3)[nH]c2c1)c1ccc(N2CCOCC2)cc1.
What is the InChIKey of 2-[2-[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]phenyl]-3H-benzimidazol-5-yl]-1-(4-morpholin-4-ylphenyl)ethanone?
The InChIKey is XJLJUQBUDDOZCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N5O3/c39-31(24-4-8-28(9-5-24)37-17-19-41-20-18-37)22-23-1-12-29-30(21-23)35-32(34-29)25-6-10-27(11-7-25)36-13-15-38(16-14-36)33(40)26-2-3-26/h1,4-12,21,26H,2-3,13-20,22H2,(H,34,35).
What are the key properties of 2-[2-[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]phenyl]-3H-benzimidazol-5-yl]-1-(4-morpholin-4-ylphenyl)ethanone?
2-[2-[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]phenyl]-3H-benzimidazol-5-yl]-1-(4-morpholin-4-ylphenyl)ethanone has a molecular weight of 549.68 g/mol, XLogP of 4.55, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]phenyl]-3H-benzimidazol-5-yl]-1-(4-morpholin-4-ylphenyl)ethanone is sourced from PubChem (CID 149226429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).