1-[[2-(4-chlorocyclohexa-1,3-dien-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[2-[cyclohepta-1,3,5-trien-1-yl(ethyl)amino]ethyl]piperidine-3-carboxamide

C28H37ClN4O2 — CID 126634627

IUPAC1-[[2-(4-chlorocyclohexa-1,3-dien-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[2-[cyclohepta-1,3,5-trien-1-yl(ethyl)amino]ethyl]piperidine-3-carboxamide
SMILESCCN(CCNC(=O)C1CCCN(Cc2nc(C3=CC=C(Cl)CC3)oc2C)C1)C1=CC=CC=CC1
InChIInChI=1S/C28H37ClN4O2/c1-3-33(25-10-6-4-5-7-11-25)18-16-30-27(34)23-9-8-17-32(19-23)20-26-21(2)35-28(31-26)22-12-14-24(29)15-13-22/h4-7,10,12,14,23H,3,8-9,11,13,15-20H2,1-2H3,(H,30,34)
InChIKeyYUKGZZIYFYSMNZ-UHFFFAOYSA-N
MW497.08 g/mol
LogP5.33
Rot. Bonds9

About 1-[[2-(4-chlorocyclohexa-1,3-dien-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[2-[cyclohepta-1,3,5-trien-1-yl(ethyl)amino]ethyl]piperidine-3-carboxamide

1-[[2-(4-chlorocyclohexa-1,3-dien-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[2-[cyclohepta-1,3,5-trien-1-yl(ethyl)amino]ethyl]piperidine-3-carboxamide (PubChem CID 126634627) has the molecular formula C28H37ClN4O2 and a molecular weight of 497.08 g/mol. Its IUPAC name is 1-[[2-(4-chlorocyclohexa-1,3-dien-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[2-[cyclohepta-1,3,5-trien-1-yl(ethyl)amino]ethyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-[[2-(4-chlorocyclohexa-1,3-dien-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[2-[cyclohepta-1,3,5-trien-1-yl(ethyl)amino]ethyl]piperidine-3-carboxamide
PubChem CID126634627
Molecular FormulaC28H37ClN4O2
Molecular Weight497.08 g/mol
Exact Mass496.26
IUPAC Name1-[[2-(4-chlorocyclohexa-1,3-dien-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[2-[cyclohepta-1,3,5-trien-1-yl(ethyl)amino]ethyl]piperidine-3-carboxamide
SMILESCCN(CCNC(=O)C1CCCN(Cc2nc(C3=CC=C(Cl)CC3)oc2C)C1)C1=CC=CC=CC1
InChIInChI=1S/C28H37ClN4O2/c1-3-33(25-10-6-4-5-7-11-25)18-16-30-27(34)23-9-8-17-32(19-23)20-26-21(2)35-28(31-26)22-12-14-24(29)15-13-22/h4-7,10,12,14,23H,3,8-9,11,13,15-20H2,1-2H3,(H,30,34)
InChIKeyYUKGZZIYFYSMNZ-UHFFFAOYSA-N
XLogP5.33
TPSA61.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.08
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[[2-(4-chlorocyclohexa-1,3-dien-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[2-[cyclohepta-1,3,5-trien-1-yl(ethyl)amino]ethyl]piperidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-(4-chlorocyclohexa-1,3-dien-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[2-[cyclohepta-1,3,5-trien-1-yl(ethyl)amino]ethyl]piperidine-3-carboxamide?
The IUPAC name of 1-[[2-(4-chlorocyclohexa-1,3-dien-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[2-[cyclohepta-1,3,5-trien-1-yl(ethyl)amino]ethyl]piperidine-3-carboxamide (CID 126634627) is 1-[[2-(4-chlorocyclohexa-1,3-dien-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[2-[cyclohepta-1,3,5-trien-1-yl(ethyl)amino]ethyl]piperidine-3-carboxamide.
What is the SMILES notation for 1-[[2-(4-chlorocyclohexa-1,3-dien-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[2-[cyclohepta-1,3,5-trien-1-yl(ethyl)amino]ethyl]piperidine-3-carboxamide?
The canonical SMILES for 1-[[2-(4-chlorocyclohexa-1,3-dien-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[2-[cyclohepta-1,3,5-trien-1-yl(ethyl)amino]ethyl]piperidine-3-carboxamide is CCN(CCNC(=O)C1CCCN(Cc2nc(C3=CC=C(Cl)CC3)oc2C)C1)C1=CC=CC=CC1.
What is the InChIKey of 1-[[2-(4-chlorocyclohexa-1,3-dien-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[2-[cyclohepta-1,3,5-trien-1-yl(ethyl)amino]ethyl]piperidine-3-carboxamide?
The InChIKey is YUKGZZIYFYSMNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37ClN4O2/c1-3-33(25-10-6-4-5-7-11-25)18-16-30-27(34)23-9-8-17-32(19-23)20-26-21(2)35-28(31-26)22-12-14-24(29)15-13-22/h4-7,10,12,14,23H,3,8-9,11,13,15-20H2,1-2H3,(H,30,34).
What are the key properties of 1-[[2-(4-chlorocyclohexa-1,3-dien-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[2-[cyclohepta-1,3,5-trien-1-yl(ethyl)amino]ethyl]piperidine-3-carboxamide?
1-[[2-(4-chlorocyclohexa-1,3-dien-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[2-[cyclohepta-1,3,5-trien-1-yl(ethyl)amino]ethyl]piperidine-3-carboxamide has a molecular weight of 497.08 g/mol, XLogP of 5.33, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(4-chlorocyclohexa-1,3-dien-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[2-[cyclohepta-1,3,5-trien-1-yl(ethyl)amino]ethyl]piperidine-3-carboxamide is sourced from PubChem (CID 126634627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).