1-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperidine-3-carboxamide

C27H30ClN3O4 — CID 5308493

IUPAC1-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperidine-3-carboxamide
SMILESCc1oc(-c2cccc(Cl)c2)nc1CN1CCCC(C(=O)NC(C)c2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C27H30ClN3O4/c1-17(19-8-9-24-25(14-19)34-12-11-33-24)29-26(32)21-6-4-10-31(15-21)16-23-18(2)35-27(30-23)20-5-3-7-22(28)13-20/h3,5,7-9,13-14,17,21H,4,6,10-12,15-16H2,1-2H3,(H,29,32)
InChIKeyPHMBDSDPJJTNFK-UHFFFAOYSA-N
MW496.01 g/mol
LogP5.16
Rot. Bonds6

About 1-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperidine-3-carboxamide

1-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperidine-3-carboxamide (PubChem CID 5308493) has the molecular formula C27H30ClN3O4 and a molecular weight of 496.01 g/mol. Its IUPAC name is 1-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperidine-3-carboxamide
PubChem CID5308493
Molecular FormulaC27H30ClN3O4
Molecular Weight496.01 g/mol
Exact Mass495.19
IUPAC Name1-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperidine-3-carboxamide
SMILESCc1oc(-c2cccc(Cl)c2)nc1CN1CCCC(C(=O)NC(C)c2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C27H30ClN3O4/c1-17(19-8-9-24-25(14-19)34-12-11-33-24)29-26(32)21-6-4-10-31(15-21)16-23-18(2)35-27(30-23)20-5-3-7-22(28)13-20/h3,5,7-9,13-14,17,21H,4,6,10-12,15-16H2,1-2H3,(H,29,32)
InChIKeyPHMBDSDPJJTNFK-UHFFFAOYSA-N
XLogP5.16
TPSA76.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.01
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperidine-3-carboxamide?
The IUPAC name of 1-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperidine-3-carboxamide (CID 5308493) is 1-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperidine-3-carboxamide.
What is the SMILES notation for 1-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperidine-3-carboxamide?
The canonical SMILES for 1-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperidine-3-carboxamide is Cc1oc(-c2cccc(Cl)c2)nc1CN1CCCC(C(=O)NC(C)c2ccc3c(c2)OCCO3)C1.
What is the InChIKey of 1-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperidine-3-carboxamide?
The InChIKey is PHMBDSDPJJTNFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN3O4/c1-17(19-8-9-24-25(14-19)34-12-11-33-24)29-26(32)21-6-4-10-31(15-21)16-23-18(2)35-27(30-23)20-5-3-7-22(28)13-20/h3,5,7-9,13-14,17,21H,4,6,10-12,15-16H2,1-2H3,(H,29,32).
What are the key properties of 1-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperidine-3-carboxamide?
1-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperidine-3-carboxamide has a molecular weight of 496.01 g/mol, XLogP of 5.16, 6 rotatable bonds, 1 hydrogen bond donors, and 6 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-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperidine-3-carboxamide is sourced from PubChem (CID 5308493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).