N-[2-(azepan-1-yl)-2-(4-methylphenyl)ethyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazole-3-carboxamide

C27H31N3O4 — CID 45132925

IUPACN-[2-(azepan-1-yl)-2-(4-methylphenyl)ethyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazole-3-carboxamide
SMILESCc1ccc(C(CNC(=O)c2cc(-c3ccc4c(c3)OCCO4)on2)N2CCCCCC2)cc1
InChIInChI=1S/C27H31N3O4/c1-19-6-8-20(9-7-19)23(30-12-4-2-3-5-13-30)18-28-27(31)22-17-25(34-29-22)21-10-11-24-26(16-21)33-15-14-32-24/h6-11,16-17,23H,2-5,12-15,18H2,1H3,(H,28,31)
InChIKeyJWLCGPOJLBZTIN-UHFFFAOYSA-N
MW461.56 g/mol
LogP4.77
Rot. Bonds6

About N-[2-(azepan-1-yl)-2-(4-methylphenyl)ethyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazole-3-carboxamide

N-[2-(azepan-1-yl)-2-(4-methylphenyl)ethyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazole-3-carboxamide (PubChem CID 45132925) has the molecular formula C27H31N3O4 and a molecular weight of 461.56 g/mol. Its IUPAC name is N-[2-(azepan-1-yl)-2-(4-methylphenyl)ethyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[2-(azepan-1-yl)-2-(4-methylphenyl)ethyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazole-3-carboxamide
PubChem CID45132925
Molecular FormulaC27H31N3O4
Molecular Weight461.56 g/mol
Exact Mass461.23
IUPAC NameN-[2-(azepan-1-yl)-2-(4-methylphenyl)ethyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazole-3-carboxamide
SMILESCc1ccc(C(CNC(=O)c2cc(-c3ccc4c(c3)OCCO4)on2)N2CCCCCC2)cc1
InChIInChI=1S/C27H31N3O4/c1-19-6-8-20(9-7-19)23(30-12-4-2-3-5-13-30)18-28-27(31)22-17-25(34-29-22)21-10-11-24-26(16-21)33-15-14-32-24/h6-11,16-17,23H,2-5,12-15,18H2,1H3,(H,28,31)
InChIKeyJWLCGPOJLBZTIN-UHFFFAOYSA-N
XLogP4.77
TPSA76.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2S)-2-(4-ethylphenyl)-2-piperidin-1-ylethyl]-1,2-oxazole-3-carboxamide
CID 39866937
5-(3,4-dimethylphenyl)-N-[(2R)-2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-1,2-oxazole-3-carboxamide
CID 39867354
N-[2-(4-chlorophenyl)-2-piperidin-1-ylethyl]-5-(4-methylphenyl)-1,2-oxazole-3-carboxamide
CID 43843501
N-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazole-3-carboxamide
CID 50754403
5-(4-methoxyphenyl)-N-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-1,2-oxazole-3-carboxamide
CID 45133034
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2R)-2-(2,5-dimethoxyphenyl)-2-piperidin-1-ylethyl]-1,2-oxazole-3-carboxamide
CID 39866926
N-[(2R)-2-(4-chlorophenyl)-2-pyrrolidin-1-ylethyl]-5-(3,4-dimethylphenyl)-1,2-oxazole-3-carboxamide
CID 39867171
N-[(2S)-2-(azepan-1-yl)-2-(4-methylphenyl)ethyl]-5-[4-(2-methylpropoxy)phenyl]-1,2-oxazole-3-carboxamide
CID 35582783
N-[(2R)-2-(3,4-dimethoxyphenyl)-2-piperidin-1-ylethyl]-5-(4-methylphenyl)-1,2-oxazole-3-carboxamide
CID 39865956
N-[(2R)-2-(4-methylphenyl)-2-morpholin-4-ylethyl]-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,2-oxazole-3-carboxamide
CID 39868162
N-[2-(5-methylfuran-2-yl)-2-piperidin-1-ylethyl]-5-(4-methylphenyl)-1,2-oxazole-3-carboxamide
CID 22509666
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-1,2-oxazole-3-carboxamide
CID 22509505

Frequently Asked Questions

What is the IUPAC name of N-[2-(azepan-1-yl)-2-(4-methylphenyl)ethyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[2-(azepan-1-yl)-2-(4-methylphenyl)ethyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazole-3-carboxamide (CID 45132925) is N-[2-(azepan-1-yl)-2-(4-methylphenyl)ethyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[2-(azepan-1-yl)-2-(4-methylphenyl)ethyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[2-(azepan-1-yl)-2-(4-methylphenyl)ethyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazole-3-carboxamide is Cc1ccc(C(CNC(=O)c2cc(-c3ccc4c(c3)OCCO4)on2)N2CCCCCC2)cc1.
What is the InChIKey of N-[2-(azepan-1-yl)-2-(4-methylphenyl)ethyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazole-3-carboxamide?
The InChIKey is JWLCGPOJLBZTIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O4/c1-19-6-8-20(9-7-19)23(30-12-4-2-3-5-13-30)18-28-27(31)22-17-25(34-29-22)21-10-11-24-26(16-21)33-15-14-32-24/h6-11,16-17,23H,2-5,12-15,18H2,1H3,(H,28,31).
What are the key properties of N-[2-(azepan-1-yl)-2-(4-methylphenyl)ethyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazole-3-carboxamide?
N-[2-(azepan-1-yl)-2-(4-methylphenyl)ethyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazole-3-carboxamide has a molecular weight of 461.56 g/mol, XLogP of 4.77, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(azepan-1-yl)-2-(4-methylphenyl)ethyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 45132925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).