2-[5-[2-[4-[3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-2-pyridinyl]acetamide

C29H29N5O4 — CID 167451601

IUPAC2-[5-[2-[4-[3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-2-pyridinyl]acetamide
SMILESC[C@H](OC1CCCCO1)c1nccn1Cc1cc(-c2ccc(C#Cc3ccc(CC(N)=O)nc3)cc2)on1
InChIInChI=1S/C29H29N5O4/c1-20(37-28-4-2-3-15-36-28)29-31-13-14-34(29)19-25-16-26(38-33-25)23-10-7-21(8-11-23)5-6-22-9-12-24(32-18-22)17-27(30)35/h7-14,16,18,20,28H,2-4,15,17,19H2,1H3,(H2,30,35)/t20-,28?/m0/s1
InChIKeyRCXGGLRHCSEQHV-CQHAJPFMSA-N
MW511.58 g/mol
LogP4.01
Rot. Bonds8

About 2-[5-[2-[4-[3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-2-pyridinyl]acetamide

2-[5-[2-[4-[3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-2-pyridinyl]acetamide (PubChem CID 167451601) has the molecular formula C29H29N5O4 and a molecular weight of 511.58 g/mol. Its IUPAC name is 2-[5-[2-[4-[3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-2-pyridinyl]acetamide.

Molecular Properties

Compound Name2-[5-[2-[4-[3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-2-pyridinyl]acetamide
PubChem CID167451601
Molecular FormulaC29H29N5O4
Molecular Weight511.58 g/mol
Exact Mass511.22
IUPAC Name2-[5-[2-[4-[3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-2-pyridinyl]acetamide
SMILESC[C@H](OC1CCCCO1)c1nccn1Cc1cc(-c2ccc(C#Cc3ccc(CC(N)=O)nc3)cc2)on1
InChIInChI=1S/C29H29N5O4/c1-20(37-28-4-2-3-15-36-28)29-31-13-14-34(29)19-25-16-26(38-33-25)23-10-7-21(8-11-23)5-6-22-9-12-24(32-18-22)17-27(30)35/h7-14,16,18,20,28H,2-4,15,17,19H2,1H3,(H2,30,35)/t20-,28?/m0/s1
InChIKeyRCXGGLRHCSEQHV-CQHAJPFMSA-N
XLogP4.01
TPSA118.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.58
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[5-[2-[4-[3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-2-pyridinyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-[4-[3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-2-pyridinyl]acetamide?
The IUPAC name of 2-[5-[2-[4-[3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-2-pyridinyl]acetamide (CID 167451601) is 2-[5-[2-[4-[3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-2-pyridinyl]acetamide.
What is the SMILES notation for 2-[5-[2-[4-[3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-2-pyridinyl]acetamide?
The canonical SMILES for 2-[5-[2-[4-[3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-2-pyridinyl]acetamide is C[C@H](OC1CCCCO1)c1nccn1Cc1cc(-c2ccc(C#Cc3ccc(CC(N)=O)nc3)cc2)on1.
What is the InChIKey of 2-[5-[2-[4-[3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-2-pyridinyl]acetamide?
The InChIKey is RCXGGLRHCSEQHV-CQHAJPFMSA-N. The full InChI is InChI=1S/C29H29N5O4/c1-20(37-28-4-2-3-15-36-28)29-31-13-14-34(29)19-25-16-26(38-33-25)23-10-7-21(8-11-23)5-6-22-9-12-24(32-18-22)17-27(30)35/h7-14,16,18,20,28H,2-4,15,17,19H2,1H3,(H2,30,35)/t20-,28?/m0/s1.
What are the key properties of 2-[5-[2-[4-[3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-2-pyridinyl]acetamide?
2-[5-[2-[4-[3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-2-pyridinyl]acetamide has a molecular weight of 511.58 g/mol, XLogP of 4.01, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-[4-[3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-2-pyridinyl]acetamide is sourced from PubChem (CID 167451601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).