3-(pyridin-2-ylamino)propyl 2-(benzenesulfonamido)-3-(1,2-oxazole-5-carbonylamino)propanoate

C21H23N5O6S — CID 67649728

IUPAC3-(pyridin-2-ylamino)propyl 2-(benzenesulfonamido)-3-(1,2-oxazole-5-carbonylamino)propanoate
SMILESO=C(NCC(NS(=O)(=O)c1ccccc1)C(=O)OCCCNc1ccccn1)c1ccno1
InChIInChI=1S/C21H23N5O6S/c27-20(18-10-13-25-32-18)24-15-17(26-33(29,30)16-7-2-1-3-8-16)21(28)31-14-6-12-23-19-9-4-5-11-22-19/h1-5,7-11,13,17,26H,6,12,14-15H2,(H,22,23)(H,24,27)
InChIKeyIDZYVKWMOSGUFE-UHFFFAOYSA-N
MW473.51 g/mol
LogP1.19
Rot. Bonds12

About 3-(pyridin-2-ylamino)propyl 2-(benzenesulfonamido)-3-(1,2-oxazole-5-carbonylamino)propanoate

3-(pyridin-2-ylamino)propyl 2-(benzenesulfonamido)-3-(1,2-oxazole-5-carbonylamino)propanoate (PubChem CID 67649728) has the molecular formula C21H23N5O6S and a molecular weight of 473.51 g/mol. Its IUPAC name is 3-(pyridin-2-ylamino)propyl 2-(benzenesulfonamido)-3-(1,2-oxazole-5-carbonylamino)propanoate.

Molecular Properties

Compound Name3-(pyridin-2-ylamino)propyl 2-(benzenesulfonamido)-3-(1,2-oxazole-5-carbonylamino)propanoate
PubChem CID67649728
Molecular FormulaC21H23N5O6S
Molecular Weight473.51 g/mol
Exact Mass473.14
IUPAC Name3-(pyridin-2-ylamino)propyl 2-(benzenesulfonamido)-3-(1,2-oxazole-5-carbonylamino)propanoate
SMILESO=C(NCC(NS(=O)(=O)c1ccccc1)C(=O)OCCCNc1ccccn1)c1ccno1
InChIInChI=1S/C21H23N5O6S/c27-20(18-10-13-25-32-18)24-15-17(26-33(29,30)16-7-2-1-3-8-16)21(28)31-14-6-12-23-19-9-4-5-11-22-19/h1-5,7-11,13,17,26H,6,12,14-15H2,(H,22,23)(H,24,27)
InChIKeyIDZYVKWMOSGUFE-UHFFFAOYSA-N
XLogP1.19
TPSA152.52 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.51
LogP ≤ 51.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

3-(pyridin-2-ylamino)propyl 2-[(2,6-dimethylphenyl)sulfonylamino]-3-(1H-indazole-4-carbonylamino)propanoate
CID 67660730
(2S)-2-(benzenesulfonamido)-3-[[4-[2-(pyrimidin-2-ylamino)ethoxy]benzoyl]amino]propanoic acid;2,2,2-trifluoroacetic acid
CID 86754336
3-[[5-(2-aminoethylcarbamoyl)furan-2-carbonyl]amino]-2-(benzenesulfonamido)propanoic acid
CID 23398260
(2S)-2-(benzenesulfonamido)-3-[[8-[(pyridin-2-ylamino)methyl]-1-oxa-2-azaspiro[4.5]dec-3-ene-3-carbonyl]amino]propanoic acid
CID 57045168
3-phenyl-3-[[3-[4-(pyridin-2-ylamino)butoxy]phenyl]sulfonylamino]propanoic acid
CID 11202207
2-[(2,6-dimethylphenyl)sulfonylamino]-3-[[1-[3-(pyridin-2-ylamino)propyl]indazole-4-carbonyl]amino]propanoic acid
CID 22006664
tert-butyl 3-benzamido-2-(benzenesulfonamido)propanoate
CID 67590480
2,2-difluoro-3-phenyl-3-[[3-[4-(pyridin-2-ylamino)butoxy]phenyl]sulfonylamino]propanoic acid
CID 11489005
2-(pyridin-2-ylamino)ethyl hydrogen carbonate
CID 91086886
methyl (2S)-3-[[3-oxo-2-[2-(pyridin-2-ylamino)ethyl]-1H-isoindole-5-carbonyl]amino]-2-(pyridin-3-ylsulfonylamino)propanoate
CID 86754269
3-pyridin-3-yl-3-[[3-[4-(pyridin-2-ylamino)butoxy]phenyl]sulfonylamino]propanoic acid
CID 11476937
3-(pyridin-2-ylamino)propyl (2S)-2-(cyclohexanecarbonylamino)-3-(1H-indazole-5-carbonylamino)propanoate
CID 67661253

Frequently Asked Questions

What is the IUPAC name of 3-(pyridin-2-ylamino)propyl 2-(benzenesulfonamido)-3-(1,2-oxazole-5-carbonylamino)propanoate?
The IUPAC name of 3-(pyridin-2-ylamino)propyl 2-(benzenesulfonamido)-3-(1,2-oxazole-5-carbonylamino)propanoate (CID 67649728) is 3-(pyridin-2-ylamino)propyl 2-(benzenesulfonamido)-3-(1,2-oxazole-5-carbonylamino)propanoate.
What is the SMILES notation for 3-(pyridin-2-ylamino)propyl 2-(benzenesulfonamido)-3-(1,2-oxazole-5-carbonylamino)propanoate?
The canonical SMILES for 3-(pyridin-2-ylamino)propyl 2-(benzenesulfonamido)-3-(1,2-oxazole-5-carbonylamino)propanoate is O=C(NCC(NS(=O)(=O)c1ccccc1)C(=O)OCCCNc1ccccn1)c1ccno1.
What is the InChIKey of 3-(pyridin-2-ylamino)propyl 2-(benzenesulfonamido)-3-(1,2-oxazole-5-carbonylamino)propanoate?
The InChIKey is IDZYVKWMOSGUFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O6S/c27-20(18-10-13-25-32-18)24-15-17(26-33(29,30)16-7-2-1-3-8-16)21(28)31-14-6-12-23-19-9-4-5-11-22-19/h1-5,7-11,13,17,26H,6,12,14-15H2,(H,22,23)(H,24,27).
What are the key properties of 3-(pyridin-2-ylamino)propyl 2-(benzenesulfonamido)-3-(1,2-oxazole-5-carbonylamino)propanoate?
3-(pyridin-2-ylamino)propyl 2-(benzenesulfonamido)-3-(1,2-oxazole-5-carbonylamino)propanoate has a molecular weight of 473.51 g/mol, XLogP of 1.19, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(pyridin-2-ylamino)propyl 2-(benzenesulfonamido)-3-(1,2-oxazole-5-carbonylamino)propanoate is sourced from PubChem (CID 67649728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).