N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-(2-phenylethyl)-1,3-benzoxazole-6-carboxamide

C23H27N3O2 — CID 95074858

IUPACN-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-(2-phenylethyl)-1,3-benzoxazole-6-carboxamide
SMILESCCN1CCC[C@H]1CNC(=O)c1ccc2nc(CCc3ccccc3)oc2c1
InChIInChI=1S/C23H27N3O2/c1-2-26-14-6-9-19(26)16-24-23(27)18-11-12-20-21(15-18)28-22(25-20)13-10-17-7-4-3-5-8-17/h3-5,7-8,11-12,15,19H,2,6,9-10,13-14,16H2,1H3,(H,24,27)/t19-/m0/s1
InChIKeyKTNACGMDKCWBAA-IBGZPJMESA-N
MW377.49 g/mol
LogP3.83
Rot. Bonds7

About N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-(2-phenylethyl)-1,3-benzoxazole-6-carboxamide

N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-(2-phenylethyl)-1,3-benzoxazole-6-carboxamide (PubChem CID 95074858) has the molecular formula C23H27N3O2 and a molecular weight of 377.49 g/mol. Its IUPAC name is N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-(2-phenylethyl)-1,3-benzoxazole-6-carboxamide.

Molecular Properties

Compound NameN-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-(2-phenylethyl)-1,3-benzoxazole-6-carboxamide
PubChem CID95074858
Molecular FormulaC23H27N3O2
Molecular Weight377.49 g/mol
Exact Mass377.21
IUPAC NameN-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-(2-phenylethyl)-1,3-benzoxazole-6-carboxamide
SMILESCCN1CCC[C@H]1CNC(=O)c1ccc2nc(CCc3ccccc3)oc2c1
InChIInChI=1S/C23H27N3O2/c1-2-26-14-6-9-19(26)16-24-23(27)18-11-12-20-21(15-18)28-22(25-20)13-10-17-7-4-3-5-8-17/h3-5,7-8,11-12,15,19H,2,6,9-10,13-14,16H2,1H3,(H,24,27)/t19-/m0/s1
InChIKeyKTNACGMDKCWBAA-IBGZPJMESA-N
XLogP3.83
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-(2-phenylethyl)-1,3-benzoxazole-6-carboxamide?
The IUPAC name of N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-(2-phenylethyl)-1,3-benzoxazole-6-carboxamide (CID 95074858) is N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-(2-phenylethyl)-1,3-benzoxazole-6-carboxamide.
What is the SMILES notation for N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-(2-phenylethyl)-1,3-benzoxazole-6-carboxamide?
The canonical SMILES for N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-(2-phenylethyl)-1,3-benzoxazole-6-carboxamide is CCN1CCC[C@H]1CNC(=O)c1ccc2nc(CCc3ccccc3)oc2c1.
What is the InChIKey of N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-(2-phenylethyl)-1,3-benzoxazole-6-carboxamide?
The InChIKey is KTNACGMDKCWBAA-IBGZPJMESA-N. The full InChI is InChI=1S/C23H27N3O2/c1-2-26-14-6-9-19(26)16-24-23(27)18-11-12-20-21(15-18)28-22(25-20)13-10-17-7-4-3-5-8-17/h3-5,7-8,11-12,15,19H,2,6,9-10,13-14,16H2,1H3,(H,24,27)/t19-/m0/s1.
What are the key properties of N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-(2-phenylethyl)-1,3-benzoxazole-6-carboxamide?
N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-(2-phenylethyl)-1,3-benzoxazole-6-carboxamide has a molecular weight of 377.49 g/mol, XLogP of 3.83, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-(2-phenylethyl)-1,3-benzoxazole-6-carboxamide is sourced from PubChem (CID 95074858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).