N-benzyl-2-[[4-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide

C22H32N4O4 — CID 92986094

IUPACN-benzyl-2-[[4-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide
SMILESCC(C)OC[C@@H](O)CN1CCN(Cc2nc(C(=O)NCc3ccccc3)co2)CC1
InChIInChI=1S/C22H32N4O4/c1-17(2)29-15-19(27)13-25-8-10-26(11-9-25)14-21-24-20(16-30-21)22(28)23-12-18-6-4-3-5-7-18/h3-7,16-17,19,27H,8-15H2,1-2H3,(H,23,28)/t19-/m0/s1
InChIKeyRHQWJTWBRGHSMK-IBGZPJMESA-N
MW416.52 g/mol
LogP1.51
Rot. Bonds10

About N-benzyl-2-[[4-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide

N-benzyl-2-[[4-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide (PubChem CID 92986094) has the molecular formula C22H32N4O4 and a molecular weight of 416.52 g/mol. Its IUPAC name is N-benzyl-2-[[4-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-benzyl-2-[[4-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide
PubChem CID92986094
Molecular FormulaC22H32N4O4
Molecular Weight416.52 g/mol
Exact Mass416.24
IUPAC NameN-benzyl-2-[[4-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide
SMILESCC(C)OC[C@@H](O)CN1CCN(Cc2nc(C(=O)NCc3ccccc3)co2)CC1
InChIInChI=1S/C22H32N4O4/c1-17(2)29-15-19(27)13-25-8-10-26(11-9-25)14-21-24-20(16-30-21)22(28)23-12-18-6-4-3-5-7-18/h3-7,16-17,19,27H,8-15H2,1-2H3,(H,23,28)/t19-/m0/s1
InChIKeyRHQWJTWBRGHSMK-IBGZPJMESA-N
XLogP1.51
TPSA91.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[[4-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide?
The IUPAC name of N-benzyl-2-[[4-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide (CID 92986094) is N-benzyl-2-[[4-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for N-benzyl-2-[[4-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-benzyl-2-[[4-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide is CC(C)OC[C@@H](O)CN1CCN(Cc2nc(C(=O)NCc3ccccc3)co2)CC1.
What is the InChIKey of N-benzyl-2-[[4-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide?
The InChIKey is RHQWJTWBRGHSMK-IBGZPJMESA-N. The full InChI is InChI=1S/C22H32N4O4/c1-17(2)29-15-19(27)13-25-8-10-26(11-9-25)14-21-24-20(16-30-21)22(28)23-12-18-6-4-3-5-7-18/h3-7,16-17,19,27H,8-15H2,1-2H3,(H,23,28)/t19-/m0/s1.
What are the key properties of N-benzyl-2-[[4-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide?
N-benzyl-2-[[4-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide has a molecular weight of 416.52 g/mol, XLogP of 1.51, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[[4-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 92986094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).