N-[2-(azepan-1-yl)-2-(4-methoxyphenyl)ethyl]-5-phenyl-1,2-oxazole-3-carboxamide

C25H29N3O3 — CID 17016119

IUPACN-[2-(azepan-1-yl)-2-(4-methoxyphenyl)ethyl]-5-phenyl-1,2-oxazole-3-carboxamide
SMILESCOc1ccc(C(CNC(=O)c2cc(-c3ccccc3)on2)N2CCCCCC2)cc1
InChIInChI=1S/C25H29N3O3/c1-30-21-13-11-19(12-14-21)23(28-15-7-2-3-8-16-28)18-26-25(29)22-17-24(31-27-22)20-9-5-4-6-10-20/h4-6,9-14,17,23H,2-3,7-8,15-16,18H2,1H3,(H,26,29)
InChIKeyNOCJIMCCAUGSPW-UHFFFAOYSA-N
MW419.53 g/mol
LogP4.70
Rot. Bonds7

About N-[2-(azepan-1-yl)-2-(4-methoxyphenyl)ethyl]-5-phenyl-1,2-oxazole-3-carboxamide

N-[2-(azepan-1-yl)-2-(4-methoxyphenyl)ethyl]-5-phenyl-1,2-oxazole-3-carboxamide (PubChem CID 17016119) has the molecular formula C25H29N3O3 and a molecular weight of 419.53 g/mol. Its IUPAC name is N-[2-(azepan-1-yl)-2-(4-methoxyphenyl)ethyl]-5-phenyl-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[2-(azepan-1-yl)-2-(4-methoxyphenyl)ethyl]-5-phenyl-1,2-oxazole-3-carboxamide
PubChem CID17016119
Molecular FormulaC25H29N3O3
Molecular Weight419.53 g/mol
Exact Mass419.22
IUPAC NameN-[2-(azepan-1-yl)-2-(4-methoxyphenyl)ethyl]-5-phenyl-1,2-oxazole-3-carboxamide
SMILESCOc1ccc(C(CNC(=O)c2cc(-c3ccccc3)on2)N2CCCCCC2)cc1
InChIInChI=1S/C25H29N3O3/c1-30-21-13-11-19(12-14-21)23(28-15-7-2-3-8-16-28)18-26-25(29)22-17-24(31-27-22)20-9-5-4-6-10-20/h4-6,9-14,17,23H,2-3,7-8,15-16,18H2,1H3,(H,26,29)
InChIKeyNOCJIMCCAUGSPW-UHFFFAOYSA-N
XLogP4.70
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(4-methoxyphenyl)-N-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-1,2-oxazole-3-carboxamide
CID 45133034
N-[(2R)-2-(4-ethoxyphenyl)-2-piperidin-1-ylethyl]-5-phenyl-1,2-oxazole-3-carboxamide
CID 42272210
N-[(2R)-2-(4-methoxyphenyl)-2-(4-methylpiperidin-1-yl)ethyl]-5-phenyl-1,2-oxazole-3-carboxamide
CID 42272190
5-(4-ethoxyphenyl)-N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-1,2-oxazole-3-carboxamide
CID 50754362
5-(4-ethoxyphenyl)-N-[(2S)-2-phenyl-2-pyrrolidin-1-ylethyl]-1,2-oxazole-3-carboxamide
CID 39866513
5-[4-(2-methylpropoxy)phenyl]-N-[(2R)-2-phenyl-2-pyrrolidin-1-ylethyl]-1,2-oxazole-3-carboxamide
CID 35582758
5-[4-(2-methylpropoxy)phenyl]-N-[(2S)-2-phenyl-2-pyrrolidin-1-ylethyl]-1,2-oxazole-3-carboxamide
CID 35582755
5-(4-methoxyphenyl)-N-[2-morpholin-4-yl-2-(4-propan-2-ylphenyl)ethyl]-1,2-oxazole-3-carboxamide
CID 45132937
5-(4-ethoxy-3-methylphenyl)-N-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1,2-oxazole-3-carboxamide
CID 42271295
N-[2-(5-methylfuran-2-yl)-2-piperidin-1-ylethyl]-5-phenyl-1,2-oxazole-3-carboxamide
CID 22509660
5-(4-bromophenyl)-N-[(2R)-2-(4-ethoxyphenyl)-2-piperidin-1-ylethyl]-1,2-oxazole-3-carboxamide
CID 35582679
N-[(2S)-2-(azepan-1-yl)-2-(4-methylphenyl)ethyl]-5-[4-(2-methylpropoxy)phenyl]-1,2-oxazole-3-carboxamide
CID 35582783

Frequently Asked Questions

What is the IUPAC name of N-[2-(azepan-1-yl)-2-(4-methoxyphenyl)ethyl]-5-phenyl-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[2-(azepan-1-yl)-2-(4-methoxyphenyl)ethyl]-5-phenyl-1,2-oxazole-3-carboxamide (CID 17016119) is N-[2-(azepan-1-yl)-2-(4-methoxyphenyl)ethyl]-5-phenyl-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[2-(azepan-1-yl)-2-(4-methoxyphenyl)ethyl]-5-phenyl-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[2-(azepan-1-yl)-2-(4-methoxyphenyl)ethyl]-5-phenyl-1,2-oxazole-3-carboxamide is COc1ccc(C(CNC(=O)c2cc(-c3ccccc3)on2)N2CCCCCC2)cc1.
What is the InChIKey of N-[2-(azepan-1-yl)-2-(4-methoxyphenyl)ethyl]-5-phenyl-1,2-oxazole-3-carboxamide?
The InChIKey is NOCJIMCCAUGSPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O3/c1-30-21-13-11-19(12-14-21)23(28-15-7-2-3-8-16-28)18-26-25(29)22-17-24(31-27-22)20-9-5-4-6-10-20/h4-6,9-14,17,23H,2-3,7-8,15-16,18H2,1H3,(H,26,29).
What are the key properties of N-[2-(azepan-1-yl)-2-(4-methoxyphenyl)ethyl]-5-phenyl-1,2-oxazole-3-carboxamide?
N-[2-(azepan-1-yl)-2-(4-methoxyphenyl)ethyl]-5-phenyl-1,2-oxazole-3-carboxamide has a molecular weight of 419.53 g/mol, XLogP of 4.70, 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)-2-(4-methoxyphenyl)ethyl]-5-phenyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 17016119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).