3-[5-(1,3-diiminopropan-2-yl)-1,3-thiazol-2-yl]-N-[(1R)-1-(5-ethenylpyrazin-2-yl)prop-2-enyl]-5-[(3S)-oxolan-3-yl]oxybenzamide

C26H26N6O3S — CID 163612282

IUPAC3-[5-(1,3-diiminopropan-2-yl)-1,3-thiazol-2-yl]-N-[(1R)-1-(5-ethenylpyrazin-2-yl)prop-2-enyl]-5-[(3S)-oxolan-3-yl]oxybenzamide
SMILES[H]/N=C/C(/C=N/[H])c1cnc(-c2cc(O[C@H]3CCOC3)cc(C(=O)N[C@H](C=C)c3cnc(C=C)cn3)c2)s1
InChIInChI=1S/C26H26N6O3S/c1-3-19-12-30-23(13-29-19)22(4-2)32-25(33)16-7-17(9-21(8-16)35-20-5-6-34-15-20)26-31-14-24(36-26)18(10-27)11-28/h3-4,7-14,18,20,22,27-28H,1-2,5-6,15H2,(H,32,33)/b27-10+,28-11+/t20-,22+/m0/s1
InChIKeyHGZFTOVQSNJOKL-DWQNBVMPSA-N
MW502.60 g/mol
LogP4.45
Rot. Bonds11

About 3-[5-(1,3-diiminopropan-2-yl)-1,3-thiazol-2-yl]-N-[(1R)-1-(5-ethenylpyrazin-2-yl)prop-2-enyl]-5-[(3S)-oxolan-3-yl]oxybenzamide

3-[5-(1,3-diiminopropan-2-yl)-1,3-thiazol-2-yl]-N-[(1R)-1-(5-ethenylpyrazin-2-yl)prop-2-enyl]-5-[(3S)-oxolan-3-yl]oxybenzamide (PubChem CID 163612282) has the molecular formula C26H26N6O3S and a molecular weight of 502.60 g/mol. Its IUPAC name is 3-[5-(1,3-diiminopropan-2-yl)-1,3-thiazol-2-yl]-N-[(1R)-1-(5-ethenylpyrazin-2-yl)prop-2-enyl]-5-[(3S)-oxolan-3-yl]oxybenzamide.

Molecular Properties

Compound Name3-[5-(1,3-diiminopropan-2-yl)-1,3-thiazol-2-yl]-N-[(1R)-1-(5-ethenylpyrazin-2-yl)prop-2-enyl]-5-[(3S)-oxolan-3-yl]oxybenzamide
PubChem CID163612282
Molecular FormulaC26H26N6O3S
Molecular Weight502.60 g/mol
Exact Mass502.18
IUPAC Name3-[5-(1,3-diiminopropan-2-yl)-1,3-thiazol-2-yl]-N-[(1R)-1-(5-ethenylpyrazin-2-yl)prop-2-enyl]-5-[(3S)-oxolan-3-yl]oxybenzamide
SMILES[H]/N=C/C(/C=N/[H])c1cnc(-c2cc(O[C@H]3CCOC3)cc(C(=O)N[C@H](C=C)c3cnc(C=C)cn3)c2)s1
InChIInChI=1S/C26H26N6O3S/c1-3-19-12-30-23(13-29-19)22(4-2)32-25(33)16-7-17(9-21(8-16)35-20-5-6-34-15-20)26-31-14-24(36-26)18(10-27)11-28/h3-4,7-14,18,20,22,27-28H,1-2,5-6,15H2,(H,32,33)/b27-10+,28-11+/t20-,22+/m0/s1
InChIKeyHGZFTOVQSNJOKL-DWQNBVMPSA-N
XLogP4.45
TPSA133.93 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.60
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(1,3-diiminopropan-2-yl)-1,3-thiazol-2-yl]-N-[(1R)-1-(5-ethenylpyrazin-2-yl)prop-2-enyl]-5-[(3S)-oxolan-3-yl]oxybenzamide?
The IUPAC name of 3-[5-(1,3-diiminopropan-2-yl)-1,3-thiazol-2-yl]-N-[(1R)-1-(5-ethenylpyrazin-2-yl)prop-2-enyl]-5-[(3S)-oxolan-3-yl]oxybenzamide (CID 163612282) is 3-[5-(1,3-diiminopropan-2-yl)-1,3-thiazol-2-yl]-N-[(1R)-1-(5-ethenylpyrazin-2-yl)prop-2-enyl]-5-[(3S)-oxolan-3-yl]oxybenzamide.
What is the SMILES notation for 3-[5-(1,3-diiminopropan-2-yl)-1,3-thiazol-2-yl]-N-[(1R)-1-(5-ethenylpyrazin-2-yl)prop-2-enyl]-5-[(3S)-oxolan-3-yl]oxybenzamide?
The canonical SMILES for 3-[5-(1,3-diiminopropan-2-yl)-1,3-thiazol-2-yl]-N-[(1R)-1-(5-ethenylpyrazin-2-yl)prop-2-enyl]-5-[(3S)-oxolan-3-yl]oxybenzamide is [H]/N=C/C(/C=N/[H])c1cnc(-c2cc(O[C@H]3CCOC3)cc(C(=O)N[C@H](C=C)c3cnc(C=C)cn3)c2)s1.
What is the InChIKey of 3-[5-(1,3-diiminopropan-2-yl)-1,3-thiazol-2-yl]-N-[(1R)-1-(5-ethenylpyrazin-2-yl)prop-2-enyl]-5-[(3S)-oxolan-3-yl]oxybenzamide?
The InChIKey is HGZFTOVQSNJOKL-DWQNBVMPSA-N. The full InChI is InChI=1S/C26H26N6O3S/c1-3-19-12-30-23(13-29-19)22(4-2)32-25(33)16-7-17(9-21(8-16)35-20-5-6-34-15-20)26-31-14-24(36-26)18(10-27)11-28/h3-4,7-14,18,20,22,27-28H,1-2,5-6,15H2,(H,32,33)/b27-10+,28-11+/t20-,22+/m0/s1.
What are the key properties of 3-[5-(1,3-diiminopropan-2-yl)-1,3-thiazol-2-yl]-N-[(1R)-1-(5-ethenylpyrazin-2-yl)prop-2-enyl]-5-[(3S)-oxolan-3-yl]oxybenzamide?
3-[5-(1,3-diiminopropan-2-yl)-1,3-thiazol-2-yl]-N-[(1R)-1-(5-ethenylpyrazin-2-yl)prop-2-enyl]-5-[(3S)-oxolan-3-yl]oxybenzamide has a molecular weight of 502.60 g/mol, XLogP of 4.45, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(1,3-diiminopropan-2-yl)-1,3-thiazol-2-yl]-N-[(1R)-1-(5-ethenylpyrazin-2-yl)prop-2-enyl]-5-[(3S)-oxolan-3-yl]oxybenzamide is sourced from PubChem (CID 163612282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).