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

C28H42N4O4 — CID 45280539

IUPACN-[3-(azepan-1-yl)propyl]-1-[[2-(2,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidine-4-carboxamide
SMILESCOc1ccc(-c2nc(CN3CCC(C(=O)NCCCN4CCCCCC4)CC3)c(C)o2)c(OC)c1
InChIInChI=1S/C28H42N4O4/c1-21-25(30-28(36-21)24-10-9-23(34-2)19-26(24)35-3)20-32-17-11-22(12-18-32)27(33)29-13-8-16-31-14-6-4-5-7-15-31/h9-10,19,22H,4-8,11-18,20H2,1-3H3,(H,29,33)
InChIKeyKREKQYLXHKJCQL-UHFFFAOYSA-N
MW498.67 g/mol
LogP4.26
Rot. Bonds10

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

N-[3-(azepan-1-yl)propyl]-1-[[2-(2,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidine-4-carboxamide (PubChem CID 45280539) has the molecular formula C28H42N4O4 and a molecular weight of 498.67 g/mol. Its IUPAC name is N-[3-(azepan-1-yl)propyl]-1-[[2-(2,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[3-(azepan-1-yl)propyl]-1-[[2-(2,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidine-4-carboxamide
PubChem CID45280539
Molecular FormulaC28H42N4O4
Molecular Weight498.67 g/mol
Exact Mass498.32
IUPAC NameN-[3-(azepan-1-yl)propyl]-1-[[2-(2,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidine-4-carboxamide
SMILESCOc1ccc(-c2nc(CN3CCC(C(=O)NCCCN4CCCCCC4)CC3)c(C)o2)c(OC)c1
InChIInChI=1S/C28H42N4O4/c1-21-25(30-28(36-21)24-10-9-23(34-2)19-26(24)35-3)20-32-17-11-22(12-18-32)27(33)29-13-8-16-31-14-6-4-5-7-15-31/h9-10,19,22H,4-8,11-18,20H2,1-3H3,(H,29,33)
InChIKeyKREKQYLXHKJCQL-UHFFFAOYSA-N
XLogP4.26
TPSA80.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.67
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(azepan-1-yl)propyl]-1-[(5-methyl-2-pyridin-4-yl-1,3-oxazol-4-yl)methyl]piperidine-4-carboxamide
CID 45280479
N-[3-(azepan-1-yl)propyl]-1-[[5-methyl-2-(8-methylnaphthalen-1-yl)-1,3-oxazol-4-yl]methyl]piperidine-4-carboxamide
CID 126634770
N-[3-(azepan-1-yl)propyl]-1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]piperidine-4-carboxamide
CID 45280478
1-[[2-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidine-4-carboxamide
CID 56871770
1-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl]-N-[3-(3-methylpiperidin-1-yl)propyl]piperidine-4-carboxamide
CID 20859848
2-(2,4-dimethoxyphenyl)-4-[[4-(2-methoxyethoxy)piperidin-1-yl]methyl]-5-methyl-1,3-oxazole
CID 45228007
methyl (2S)-1-[[2-(2,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidine-2-carboxylate
CID 25279437
1-[(2,4-dimethoxyphenyl)methyl]-N-(3-morpholin-4-ylpropyl)piperidine-4-carboxamide
CID 3912331
N-[2-(azepan-1-yl)ethyl]-1-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidine-4-carboxamide
CID 20859822
1-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-(2-phenylethyl)piperidine-4-carboxamide
CID 20859767
N-[4-(3,5-dimethylpiperidin-1-yl)butyl]-1-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl]piperidine-4-carboxamide
CID 71300339
N-[3-(azepan-1-yl)propyl]-1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide
CID 20922951

Frequently Asked Questions

What is the IUPAC name of N-[3-(azepan-1-yl)propyl]-1-[[2-(2,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidine-4-carboxamide?
The IUPAC name of N-[3-(azepan-1-yl)propyl]-1-[[2-(2,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidine-4-carboxamide (CID 45280539) is N-[3-(azepan-1-yl)propyl]-1-[[2-(2,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidine-4-carboxamide.
What is the SMILES notation for N-[3-(azepan-1-yl)propyl]-1-[[2-(2,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidine-4-carboxamide?
The canonical SMILES for N-[3-(azepan-1-yl)propyl]-1-[[2-(2,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidine-4-carboxamide is COc1ccc(-c2nc(CN3CCC(C(=O)NCCCN4CCCCCC4)CC3)c(C)o2)c(OC)c1.
What is the InChIKey of N-[3-(azepan-1-yl)propyl]-1-[[2-(2,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidine-4-carboxamide?
The InChIKey is KREKQYLXHKJCQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42N4O4/c1-21-25(30-28(36-21)24-10-9-23(34-2)19-26(24)35-3)20-32-17-11-22(12-18-32)27(33)29-13-8-16-31-14-6-4-5-7-15-31/h9-10,19,22H,4-8,11-18,20H2,1-3H3,(H,29,33).
What are the key properties of N-[3-(azepan-1-yl)propyl]-1-[[2-(2,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidine-4-carboxamide?
N-[3-(azepan-1-yl)propyl]-1-[[2-(2,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidine-4-carboxamide has a molecular weight of 498.67 g/mol, XLogP of 4.26, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(azepan-1-yl)propyl]-1-[[2-(2,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidine-4-carboxamide is sourced from PubChem (CID 45280539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).