1-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[3-(3,5-dimethylpiperidin-1-yl)propyl]piperidine-4-carboxamide

C27H39ClN4O2 — CID 20859895

IUPAC1-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[3-(3,5-dimethylpiperidin-1-yl)propyl]piperidine-4-carboxamide
SMILESCc1oc(-c2cccc(Cl)c2)nc1CN1CCC(C(=O)NCCCN2CC(C)CC(C)C2)CC1
InChIInChI=1S/C27H39ClN4O2/c1-19-14-20(2)17-32(16-19)11-5-10-29-26(33)22-8-12-31(13-9-22)18-25-21(3)34-27(30-25)23-6-4-7-24(28)15-23/h4,6-7,15,19-20,22H,5,8-14,16-18H2,1-3H3,(H,29,33)
InChIKeyPINVECCUNJYJJD-UHFFFAOYSA-N
MW487.09 g/mol
LogP5.00
Rot. Bonds8

About 1-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[3-(3,5-dimethylpiperidin-1-yl)propyl]piperidine-4-carboxamide

1-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[3-(3,5-dimethylpiperidin-1-yl)propyl]piperidine-4-carboxamide (PubChem CID 20859895) has the molecular formula C27H39ClN4O2 and a molecular weight of 487.09 g/mol. Its IUPAC name is 1-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[3-(3,5-dimethylpiperidin-1-yl)propyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[3-(3,5-dimethylpiperidin-1-yl)propyl]piperidine-4-carboxamide
PubChem CID20859895
Molecular FormulaC27H39ClN4O2
Molecular Weight487.09 g/mol
Exact Mass486.28
IUPAC Name1-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[3-(3,5-dimethylpiperidin-1-yl)propyl]piperidine-4-carboxamide
SMILESCc1oc(-c2cccc(Cl)c2)nc1CN1CCC(C(=O)NCCCN2CC(C)CC(C)C2)CC1
InChIInChI=1S/C27H39ClN4O2/c1-19-14-20(2)17-32(16-19)11-5-10-29-26(33)22-8-12-31(13-9-22)18-25-21(3)34-27(30-25)23-6-4-7-24(28)15-23/h4,6-7,15,19-20,22H,5,8-14,16-18H2,1-3H3,(H,29,33)
InChIKeyPINVECCUNJYJJD-UHFFFAOYSA-N
XLogP5.00
TPSA61.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.09
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[3-(3,5-dimethylpiperidin-1-yl)propyl]piperidine-4-carboxamide?
The IUPAC name of 1-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[3-(3,5-dimethylpiperidin-1-yl)propyl]piperidine-4-carboxamide (CID 20859895) is 1-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[3-(3,5-dimethylpiperidin-1-yl)propyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[3-(3,5-dimethylpiperidin-1-yl)propyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[3-(3,5-dimethylpiperidin-1-yl)propyl]piperidine-4-carboxamide is Cc1oc(-c2cccc(Cl)c2)nc1CN1CCC(C(=O)NCCCN2CC(C)CC(C)C2)CC1.
What is the InChIKey of 1-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[3-(3,5-dimethylpiperidin-1-yl)propyl]piperidine-4-carboxamide?
The InChIKey is PINVECCUNJYJJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39ClN4O2/c1-19-14-20(2)17-32(16-19)11-5-10-29-26(33)22-8-12-31(13-9-22)18-25-21(3)34-27(30-25)23-6-4-7-24(28)15-23/h4,6-7,15,19-20,22H,5,8-14,16-18H2,1-3H3,(H,29,33).
What are the key properties of 1-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[3-(3,5-dimethylpiperidin-1-yl)propyl]piperidine-4-carboxamide?
1-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[3-(3,5-dimethylpiperidin-1-yl)propyl]piperidine-4-carboxamide has a molecular weight of 487.09 g/mol, XLogP of 5.00, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[3-(3,5-dimethylpiperidin-1-yl)propyl]piperidine-4-carboxamide is sourced from PubChem (CID 20859895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).