2-[(4-amino-3,5-diethoxyphenyl)methyl-piperidin-4-ylamino]-1,3-benzoxazole-5-sulfonamide

C23H31N5O5S — CID 67012413

IUPAC2-[(4-amino-3,5-diethoxyphenyl)methyl-piperidin-4-ylamino]-1,3-benzoxazole-5-sulfonamide
SMILESCCOc1cc(CN(c2nc3cc(S(N)(=O)=O)ccc3o2)C2CCNCC2)cc(OCC)c1N
InChIInChI=1S/C23H31N5O5S/c1-3-31-20-11-15(12-21(22(20)24)32-4-2)14-28(16-7-9-26-10-8-16)23-27-18-13-17(34(25,29)30)5-6-19(18)33-23/h5-6,11-13,16,26H,3-4,7-10,14,24H2,1-2H3,(H2,25,29,30)
InChIKeyUJAOMOAFKZNZDB-UHFFFAOYSA-N
MW489.60 g/mol
LogP2.61
Rot. Bonds9

About 2-[(4-amino-3,5-diethoxyphenyl)methyl-piperidin-4-ylamino]-1,3-benzoxazole-5-sulfonamide

2-[(4-amino-3,5-diethoxyphenyl)methyl-piperidin-4-ylamino]-1,3-benzoxazole-5-sulfonamide (PubChem CID 67012413) has the molecular formula C23H31N5O5S and a molecular weight of 489.60 g/mol. Its IUPAC name is 2-[(4-amino-3,5-diethoxyphenyl)methyl-piperidin-4-ylamino]-1,3-benzoxazole-5-sulfonamide.

Molecular Properties

Compound Name2-[(4-amino-3,5-diethoxyphenyl)methyl-piperidin-4-ylamino]-1,3-benzoxazole-5-sulfonamide
PubChem CID67012413
Molecular FormulaC23H31N5O5S
Molecular Weight489.60 g/mol
Exact Mass489.20
IUPAC Name2-[(4-amino-3,5-diethoxyphenyl)methyl-piperidin-4-ylamino]-1,3-benzoxazole-5-sulfonamide
SMILESCCOc1cc(CN(c2nc3cc(S(N)(=O)=O)ccc3o2)C2CCNCC2)cc(OCC)c1N
InChIInChI=1S/C23H31N5O5S/c1-3-31-20-11-15(12-21(22(20)24)32-4-2)14-28(16-7-9-26-10-8-16)23-27-18-13-17(34(25,29)30)5-6-19(18)33-23/h5-6,11-13,16,26H,3-4,7-10,14,24H2,1-2H3,(H2,25,29,30)
InChIKeyUJAOMOAFKZNZDB-UHFFFAOYSA-N
XLogP2.61
TPSA145.94 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.60
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-3,5-diethoxyphenyl)methyl-piperidin-4-ylamino]-1,3-benzoxazole-5-sulfonamide?
The IUPAC name of 2-[(4-amino-3,5-diethoxyphenyl)methyl-piperidin-4-ylamino]-1,3-benzoxazole-5-sulfonamide (CID 67012413) is 2-[(4-amino-3,5-diethoxyphenyl)methyl-piperidin-4-ylamino]-1,3-benzoxazole-5-sulfonamide.
What is the SMILES notation for 2-[(4-amino-3,5-diethoxyphenyl)methyl-piperidin-4-ylamino]-1,3-benzoxazole-5-sulfonamide?
The canonical SMILES for 2-[(4-amino-3,5-diethoxyphenyl)methyl-piperidin-4-ylamino]-1,3-benzoxazole-5-sulfonamide is CCOc1cc(CN(c2nc3cc(S(N)(=O)=O)ccc3o2)C2CCNCC2)cc(OCC)c1N.
What is the InChIKey of 2-[(4-amino-3,5-diethoxyphenyl)methyl-piperidin-4-ylamino]-1,3-benzoxazole-5-sulfonamide?
The InChIKey is UJAOMOAFKZNZDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O5S/c1-3-31-20-11-15(12-21(22(20)24)32-4-2)14-28(16-7-9-26-10-8-16)23-27-18-13-17(34(25,29)30)5-6-19(18)33-23/h5-6,11-13,16,26H,3-4,7-10,14,24H2,1-2H3,(H2,25,29,30).
What are the key properties of 2-[(4-amino-3,5-diethoxyphenyl)methyl-piperidin-4-ylamino]-1,3-benzoxazole-5-sulfonamide?
2-[(4-amino-3,5-diethoxyphenyl)methyl-piperidin-4-ylamino]-1,3-benzoxazole-5-sulfonamide has a molecular weight of 489.60 g/mol, XLogP of 2.61, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-3,5-diethoxyphenyl)methyl-piperidin-4-ylamino]-1,3-benzoxazole-5-sulfonamide is sourced from PubChem (CID 67012413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).