N-[2-(azepan-1-yl)ethyl]-1-[[2-(5-chlorocyclohepta-1,4,6-trien-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidine-4-carboxamide

C26H37ClN4O2 — CID 126634338

IUPACN-[2-(azepan-1-yl)ethyl]-1-[[2-(5-chlorocyclohepta-1,4,6-trien-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidine-4-carboxamide
SMILESCc1oc(C2=CCC=C(Cl)C=C2)nc1CN1CCC(C(=O)NCCN2CCCCCC2)CC1
InChIInChI=1S/C26H37ClN4O2/c1-20-24(29-26(33-20)22-7-6-8-23(27)10-9-22)19-31-16-11-21(12-17-31)25(32)28-13-18-30-14-4-2-3-5-15-30/h7-10,21H,2-6,11-19H2,1H3,(H,28,32)
InChIKeyDNFHFPAVGLNTNJ-UHFFFAOYSA-N
MW473.06 g/mol
LogP4.65
Rot. Bonds7

About N-[2-(azepan-1-yl)ethyl]-1-[[2-(5-chlorocyclohepta-1,4,6-trien-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidine-4-carboxamide

N-[2-(azepan-1-yl)ethyl]-1-[[2-(5-chlorocyclohepta-1,4,6-trien-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidine-4-carboxamide (PubChem CID 126634338) has the molecular formula C26H37ClN4O2 and a molecular weight of 473.06 g/mol. Its IUPAC name is N-[2-(azepan-1-yl)ethyl]-1-[[2-(5-chlorocyclohepta-1,4,6-trien-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[2-(azepan-1-yl)ethyl]-1-[[2-(5-chlorocyclohepta-1,4,6-trien-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidine-4-carboxamide
PubChem CID126634338
Molecular FormulaC26H37ClN4O2
Molecular Weight473.06 g/mol
Exact Mass472.26
IUPAC NameN-[2-(azepan-1-yl)ethyl]-1-[[2-(5-chlorocyclohepta-1,4,6-trien-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidine-4-carboxamide
SMILESCc1oc(C2=CCC=C(Cl)C=C2)nc1CN1CCC(C(=O)NCCN2CCCCCC2)CC1
InChIInChI=1S/C26H37ClN4O2/c1-20-24(29-26(33-20)22-7-6-8-23(27)10-9-22)19-31-16-11-21(12-17-31)25(32)28-13-18-30-14-4-2-3-5-15-30/h7-10,21H,2-6,11-19H2,1H3,(H,28,32)
InChIKeyDNFHFPAVGLNTNJ-UHFFFAOYSA-N
XLogP4.65
TPSA61.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.06
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(azepan-1-yl)ethyl]-1-[[2-(5-chlorocyclohepta-1,4,6-trien-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidine-4-carboxamide?
The IUPAC name of N-[2-(azepan-1-yl)ethyl]-1-[[2-(5-chlorocyclohepta-1,4,6-trien-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidine-4-carboxamide (CID 126634338) is N-[2-(azepan-1-yl)ethyl]-1-[[2-(5-chlorocyclohepta-1,4,6-trien-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidine-4-carboxamide.
What is the SMILES notation for N-[2-(azepan-1-yl)ethyl]-1-[[2-(5-chlorocyclohepta-1,4,6-trien-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidine-4-carboxamide?
The canonical SMILES for N-[2-(azepan-1-yl)ethyl]-1-[[2-(5-chlorocyclohepta-1,4,6-trien-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidine-4-carboxamide is Cc1oc(C2=CCC=C(Cl)C=C2)nc1CN1CCC(C(=O)NCCN2CCCCCC2)CC1.
What is the InChIKey of N-[2-(azepan-1-yl)ethyl]-1-[[2-(5-chlorocyclohepta-1,4,6-trien-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidine-4-carboxamide?
The InChIKey is DNFHFPAVGLNTNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37ClN4O2/c1-20-24(29-26(33-20)22-7-6-8-23(27)10-9-22)19-31-16-11-21(12-17-31)25(32)28-13-18-30-14-4-2-3-5-15-30/h7-10,21H,2-6,11-19H2,1H3,(H,28,32).
What are the key properties of N-[2-(azepan-1-yl)ethyl]-1-[[2-(5-chlorocyclohepta-1,4,6-trien-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidine-4-carboxamide?
N-[2-(azepan-1-yl)ethyl]-1-[[2-(5-chlorocyclohepta-1,4,6-trien-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidine-4-carboxamide has a molecular weight of 473.06 g/mol, XLogP of 4.65, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(azepan-1-yl)ethyl]-1-[[2-(5-chlorocyclohepta-1,4,6-trien-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidine-4-carboxamide is sourced from PubChem (CID 126634338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).