2-[[4-[(2S)-3-ethoxy-2-hydroxypropyl]piperazin-1-yl]methyl]-N-(4-methoxyphenyl)-1,3-oxazole-4-carboxamide

C21H30N4O5 — CID 92986818

IUPAC2-[[4-[(2S)-3-ethoxy-2-hydroxypropyl]piperazin-1-yl]methyl]-N-(4-methoxyphenyl)-1,3-oxazole-4-carboxamide
SMILESCCOC[C@@H](O)CN1CCN(Cc2nc(C(=O)Nc3ccc(OC)cc3)co2)CC1
InChIInChI=1S/C21H30N4O5/c1-3-29-14-17(26)12-24-8-10-25(11-9-24)13-20-23-19(15-30-20)21(27)22-16-4-6-18(28-2)7-5-16/h4-7,15,17,26H,3,8-14H2,1-2H3,(H,22,27)/t17-/m0/s1
InChIKeyOGZAIHKXCNFPKN-KRWDZBQOSA-N
MW418.49 g/mol
LogP1.45
Rot. Bonds10

About 2-[[4-[(2S)-3-ethoxy-2-hydroxypropyl]piperazin-1-yl]methyl]-N-(4-methoxyphenyl)-1,3-oxazole-4-carboxamide

2-[[4-[(2S)-3-ethoxy-2-hydroxypropyl]piperazin-1-yl]methyl]-N-(4-methoxyphenyl)-1,3-oxazole-4-carboxamide (PubChem CID 92986818) has the molecular formula C21H30N4O5 and a molecular weight of 418.49 g/mol. Its IUPAC name is 2-[[4-[(2S)-3-ethoxy-2-hydroxypropyl]piperazin-1-yl]methyl]-N-(4-methoxyphenyl)-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-[[4-[(2S)-3-ethoxy-2-hydroxypropyl]piperazin-1-yl]methyl]-N-(4-methoxyphenyl)-1,3-oxazole-4-carboxamide
PubChem CID92986818
Molecular FormulaC21H30N4O5
Molecular Weight418.49 g/mol
Exact Mass418.22
IUPAC Name2-[[4-[(2S)-3-ethoxy-2-hydroxypropyl]piperazin-1-yl]methyl]-N-(4-methoxyphenyl)-1,3-oxazole-4-carboxamide
SMILESCCOC[C@@H](O)CN1CCN(Cc2nc(C(=O)Nc3ccc(OC)cc3)co2)CC1
InChIInChI=1S/C21H30N4O5/c1-3-29-14-17(26)12-24-8-10-25(11-9-24)13-20-23-19(15-30-20)21(27)22-16-4-6-18(28-2)7-5-16/h4-7,15,17,26H,3,8-14H2,1-2H3,(H,22,27)/t17-/m0/s1
InChIKeyOGZAIHKXCNFPKN-KRWDZBQOSA-N
XLogP1.45
TPSA100.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2S)-3-ethoxy-2-hydroxypropyl]piperazin-1-yl]methyl]-N-(4-methoxyphenyl)-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-[[4-[(2S)-3-ethoxy-2-hydroxypropyl]piperazin-1-yl]methyl]-N-(4-methoxyphenyl)-1,3-oxazole-4-carboxamide (CID 92986818) is 2-[[4-[(2S)-3-ethoxy-2-hydroxypropyl]piperazin-1-yl]methyl]-N-(4-methoxyphenyl)-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-[[4-[(2S)-3-ethoxy-2-hydroxypropyl]piperazin-1-yl]methyl]-N-(4-methoxyphenyl)-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-[[4-[(2S)-3-ethoxy-2-hydroxypropyl]piperazin-1-yl]methyl]-N-(4-methoxyphenyl)-1,3-oxazole-4-carboxamide is CCOC[C@@H](O)CN1CCN(Cc2nc(C(=O)Nc3ccc(OC)cc3)co2)CC1.
What is the InChIKey of 2-[[4-[(2S)-3-ethoxy-2-hydroxypropyl]piperazin-1-yl]methyl]-N-(4-methoxyphenyl)-1,3-oxazole-4-carboxamide?
The InChIKey is OGZAIHKXCNFPKN-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H30N4O5/c1-3-29-14-17(26)12-24-8-10-25(11-9-24)13-20-23-19(15-30-20)21(27)22-16-4-6-18(28-2)7-5-16/h4-7,15,17,26H,3,8-14H2,1-2H3,(H,22,27)/t17-/m0/s1.
What are the key properties of 2-[[4-[(2S)-3-ethoxy-2-hydroxypropyl]piperazin-1-yl]methyl]-N-(4-methoxyphenyl)-1,3-oxazole-4-carboxamide?
2-[[4-[(2S)-3-ethoxy-2-hydroxypropyl]piperazin-1-yl]methyl]-N-(4-methoxyphenyl)-1,3-oxazole-4-carboxamide has a molecular weight of 418.49 g/mol, XLogP of 1.45, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(2S)-3-ethoxy-2-hydroxypropyl]piperazin-1-yl]methyl]-N-(4-methoxyphenyl)-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 92986818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).