6-[4-[3-(2-methylpropanoylamino)phenyl]piperidin-1-yl]hexyl 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate

C32H39Cl2N3O4 — CID 22048795

IUPAC6-[4-[3-(2-methylpropanoylamino)phenyl]piperidin-1-yl]hexyl 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
SMILESCc1onc(-c2c(Cl)cccc2Cl)c1C(=O)OCCCCCCN1CCC(c2cccc(NC(=O)C(C)C)c2)CC1
InChIInChI=1S/C32H39Cl2N3O4/c1-21(2)31(38)35-25-11-8-10-24(20-25)23-14-17-37(18-15-23)16-6-4-5-7-19-40-32(39)28-22(3)41-36-30(28)29-26(33)12-9-13-27(29)34/h8-13,20-21,23H,4-7,14-19H2,1-3H3,(H,35,38)
InChIKeyOGRAAPNQTLEEAL-UHFFFAOYSA-N
MW600.59 g/mol
LogP8.15
Rot. Bonds12

About 6-[4-[3-(2-methylpropanoylamino)phenyl]piperidin-1-yl]hexyl 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate

6-[4-[3-(2-methylpropanoylamino)phenyl]piperidin-1-yl]hexyl 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate (PubChem CID 22048795) has the molecular formula C32H39Cl2N3O4 and a molecular weight of 600.59 g/mol. Its IUPAC name is 6-[4-[3-(2-methylpropanoylamino)phenyl]piperidin-1-yl]hexyl 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Name6-[4-[3-(2-methylpropanoylamino)phenyl]piperidin-1-yl]hexyl 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
PubChem CID22048795
Molecular FormulaC32H39Cl2N3O4
Molecular Weight600.59 g/mol
Exact Mass599.23
IUPAC Name6-[4-[3-(2-methylpropanoylamino)phenyl]piperidin-1-yl]hexyl 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
SMILESCc1onc(-c2c(Cl)cccc2Cl)c1C(=O)OCCCCCCN1CCC(c2cccc(NC(=O)C(C)C)c2)CC1
InChIInChI=1S/C32H39Cl2N3O4/c1-21(2)31(38)35-25-11-8-10-24(20-25)23-14-17-37(18-15-23)16-6-4-5-7-19-40-32(39)28-22(3)41-36-30(28)29-26(33)12-9-13-27(29)34/h8-13,20-21,23H,4-7,14-19H2,1-3H3,(H,35,38)
InChIKeyOGRAAPNQTLEEAL-UHFFFAOYSA-N
XLogP8.15
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.59
LogP ≤ 58.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 6-[4-[3-(2-methylpropanoylamino)phenyl]piperidin-1-yl]hexyl 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate 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-methyl-N-[3-[4-[3-(2-methylpropanoylamino)phenyl]piperidin-1-yl]propyl]-3-phenyl-1,2-oxazole-4-carboxamide
CID 22048939
N-[3-[1-(2-aminoethyl)piperidin-4-yl]phenyl]-2-methylpropanamide
CID 16757469
3,5-dichloro-N-[4-[4-[3-(2-methylpropanoylamino)phenyl]piperidin-1-yl]butyl]benzamide
CID 22048745
N-[3-[1-[3-(2-bromophenoxy)propyl]piperidin-4-yl]phenyl]-2-methylpropanamide
CID 22049496
2-methyl-N-[3-[1-(5-oxo-5-phenylpentyl)piperidin-4-yl]phenyl]propanamide
CID 22049393
N-[3-[1-[3-[2-(2-chlorophenyl)-5-methyl-1H-indol-3-yl]propyl]piperidin-4-yl]phenyl]-2-methylpropanamide
CID 22048673
N-[3-[1-[4-(4-chlorophenoxy)-4-(4-chlorophenyl)butyl]piperidin-4-yl]phenyl]-2-methylpropanamide
CID 22049344
N-[3-[1-[5-(4-fluorophenyl)-5-oxopentyl]piperidin-4-yl]phenyl]-2-methylpropanamide
CID 22049378
N-[3-[1-[3-[2-(2-chlorophenyl)-2,3-dihydro-1H-indol-3-yl]propyl]piperidin-4-yl]phenyl]-2-methylpropanamide
CID 142203527
5-(3,5-dichlorophenoxy)-N-[2-[4-[3-(2-methylpropanoylamino)phenyl]piperidin-1-yl]ethyl]furan-3-carboxamide
CID 22049362
2-methyl-N-[3-[1-(3-phenyl-3-propan-2-yloxypropyl)piperidin-4-yl]phenyl]propanamide
CID 22049411
3-(2-chlorophenyl)-5-methyl-N-[3-[4-[3-(2-methylpropanoylamino)phenyl]piperidin-1-yl]propyl]-6,7-dihydrooxazepine-4-carboxamide
CID 142203420

Frequently Asked Questions

What is the IUPAC name of 6-[4-[3-(2-methylpropanoylamino)phenyl]piperidin-1-yl]hexyl 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate?
The IUPAC name of 6-[4-[3-(2-methylpropanoylamino)phenyl]piperidin-1-yl]hexyl 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate (CID 22048795) is 6-[4-[3-(2-methylpropanoylamino)phenyl]piperidin-1-yl]hexyl 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate.
What is the SMILES notation for 6-[4-[3-(2-methylpropanoylamino)phenyl]piperidin-1-yl]hexyl 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate?
The canonical SMILES for 6-[4-[3-(2-methylpropanoylamino)phenyl]piperidin-1-yl]hexyl 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate is Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)OCCCCCCN1CCC(c2cccc(NC(=O)C(C)C)c2)CC1.
What is the InChIKey of 6-[4-[3-(2-methylpropanoylamino)phenyl]piperidin-1-yl]hexyl 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate?
The InChIKey is OGRAAPNQTLEEAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39Cl2N3O4/c1-21(2)31(38)35-25-11-8-10-24(20-25)23-14-17-37(18-15-23)16-6-4-5-7-19-40-32(39)28-22(3)41-36-30(28)29-26(33)12-9-13-27(29)34/h8-13,20-21,23H,4-7,14-19H2,1-3H3,(H,35,38).
What are the key properties of 6-[4-[3-(2-methylpropanoylamino)phenyl]piperidin-1-yl]hexyl 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate?
6-[4-[3-(2-methylpropanoylamino)phenyl]piperidin-1-yl]hexyl 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate has a molecular weight of 600.59 g/mol, XLogP of 8.15, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[3-(2-methylpropanoylamino)phenyl]piperidin-1-yl]hexyl 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 22048795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).