(2S)-N-[3-(2-methylimidazol-1-yl)propyl]-2-[(3-phenyl-1,2-oxazol-5-yl)methyl]oxolane-2-carboxamide

C22H26N4O3 — CID 92629610

IUPAC(2S)-N-[3-(2-methylimidazol-1-yl)propyl]-2-[(3-phenyl-1,2-oxazol-5-yl)methyl]oxolane-2-carboxamide
SMILESCc1nccn1CCCNC(=O)[C@@]1(Cc2cc(-c3ccccc3)no2)CCCO1
InChIInChI=1S/C22H26N4O3/c1-17-23-11-13-26(17)12-6-10-24-21(27)22(9-5-14-28-22)16-19-15-20(25-29-19)18-7-3-2-4-8-18/h2-4,7-8,11,13,15H,5-6,9-10,12,14,16H2,1H3,(H,24,27)/t22-/m0/s1
InChIKeyPOAATOKXVFOKRF-QFIPXVFZSA-N
MW394.48 g/mol
LogP3.14
Rot. Bonds8

About (2S)-N-[3-(2-methylimidazol-1-yl)propyl]-2-[(3-phenyl-1,2-oxazol-5-yl)methyl]oxolane-2-carboxamide

(2S)-N-[3-(2-methylimidazol-1-yl)propyl]-2-[(3-phenyl-1,2-oxazol-5-yl)methyl]oxolane-2-carboxamide (PubChem CID 92629610) has the molecular formula C22H26N4O3 and a molecular weight of 394.48 g/mol. Its IUPAC name is (2S)-N-[3-(2-methylimidazol-1-yl)propyl]-2-[(3-phenyl-1,2-oxazol-5-yl)methyl]oxolane-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[3-(2-methylimidazol-1-yl)propyl]-2-[(3-phenyl-1,2-oxazol-5-yl)methyl]oxolane-2-carboxamide
PubChem CID92629610
Molecular FormulaC22H26N4O3
Molecular Weight394.48 g/mol
Exact Mass394.20
IUPAC Name(2S)-N-[3-(2-methylimidazol-1-yl)propyl]-2-[(3-phenyl-1,2-oxazol-5-yl)methyl]oxolane-2-carboxamide
SMILESCc1nccn1CCCNC(=O)[C@@]1(Cc2cc(-c3ccccc3)no2)CCCO1
InChIInChI=1S/C22H26N4O3/c1-17-23-11-13-26(17)12-6-10-24-21(27)22(9-5-14-28-22)16-19-15-20(25-29-19)18-7-3-2-4-8-18/h2-4,7-8,11,13,15H,5-6,9-10,12,14,16H2,1H3,(H,24,27)/t22-/m0/s1
InChIKeyPOAATOKXVFOKRF-QFIPXVFZSA-N
XLogP3.14
TPSA82.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[3-(2-methylimidazol-1-yl)propyl]-2-[(3-phenyl-1,2-oxazol-5-yl)methyl]oxolane-2-carboxamide?
The IUPAC name of (2S)-N-[3-(2-methylimidazol-1-yl)propyl]-2-[(3-phenyl-1,2-oxazol-5-yl)methyl]oxolane-2-carboxamide (CID 92629610) is (2S)-N-[3-(2-methylimidazol-1-yl)propyl]-2-[(3-phenyl-1,2-oxazol-5-yl)methyl]oxolane-2-carboxamide.
What is the SMILES notation for (2S)-N-[3-(2-methylimidazol-1-yl)propyl]-2-[(3-phenyl-1,2-oxazol-5-yl)methyl]oxolane-2-carboxamide?
The canonical SMILES for (2S)-N-[3-(2-methylimidazol-1-yl)propyl]-2-[(3-phenyl-1,2-oxazol-5-yl)methyl]oxolane-2-carboxamide is Cc1nccn1CCCNC(=O)[C@@]1(Cc2cc(-c3ccccc3)no2)CCCO1.
What is the InChIKey of (2S)-N-[3-(2-methylimidazol-1-yl)propyl]-2-[(3-phenyl-1,2-oxazol-5-yl)methyl]oxolane-2-carboxamide?
The InChIKey is POAATOKXVFOKRF-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H26N4O3/c1-17-23-11-13-26(17)12-6-10-24-21(27)22(9-5-14-28-22)16-19-15-20(25-29-19)18-7-3-2-4-8-18/h2-4,7-8,11,13,15H,5-6,9-10,12,14,16H2,1H3,(H,24,27)/t22-/m0/s1.
What are the key properties of (2S)-N-[3-(2-methylimidazol-1-yl)propyl]-2-[(3-phenyl-1,2-oxazol-5-yl)methyl]oxolane-2-carboxamide?
(2S)-N-[3-(2-methylimidazol-1-yl)propyl]-2-[(3-phenyl-1,2-oxazol-5-yl)methyl]oxolane-2-carboxamide has a molecular weight of 394.48 g/mol, XLogP of 3.14, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[3-(2-methylimidazol-1-yl)propyl]-2-[(3-phenyl-1,2-oxazol-5-yl)methyl]oxolane-2-carboxamide is sourced from PubChem (CID 92629610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).