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

C23H30N4O6S — CID 69461005

IUPAC2-[(4,5-diethoxy-2-hydroxyphenyl)methyl-piperidin-4-ylamino]-1,3-benzoxazole-5-sulfonamide
SMILESCCOc1cc(O)c(CN(c2nc3cc(S(N)(=O)=O)ccc3o2)C2CCNCC2)cc1OCC
InChIInChI=1S/C23H30N4O6S/c1-3-31-21-11-15(19(28)13-22(21)32-4-2)14-27(16-7-9-25-10-8-16)23-26-18-12-17(34(24,29)30)5-6-20(18)33-23/h5-6,11-13,16,25,28H,3-4,7-10,14H2,1-2H3,(H2,24,29,30)
InChIKeyNGWXTYVUXAWNAW-UHFFFAOYSA-N
MW490.58 g/mol
LogP2.74
Rot. Bonds9

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

2-[(4,5-diethoxy-2-hydroxyphenyl)methyl-piperidin-4-ylamino]-1,3-benzoxazole-5-sulfonamide (PubChem CID 69461005) has the molecular formula C23H30N4O6S and a molecular weight of 490.58 g/mol. Its IUPAC name is 2-[(4,5-diethoxy-2-hydroxyphenyl)methyl-piperidin-4-ylamino]-1,3-benzoxazole-5-sulfonamide.

Molecular Properties

Compound Name2-[(4,5-diethoxy-2-hydroxyphenyl)methyl-piperidin-4-ylamino]-1,3-benzoxazole-5-sulfonamide
PubChem CID69461005
Molecular FormulaC23H30N4O6S
Molecular Weight490.58 g/mol
Exact Mass490.19
IUPAC Name2-[(4,5-diethoxy-2-hydroxyphenyl)methyl-piperidin-4-ylamino]-1,3-benzoxazole-5-sulfonamide
SMILESCCOc1cc(O)c(CN(c2nc3cc(S(N)(=O)=O)ccc3o2)C2CCNCC2)cc1OCC
InChIInChI=1S/C23H30N4O6S/c1-3-31-21-11-15(19(28)13-22(21)32-4-2)14-27(16-7-9-25-10-8-16)23-26-18-12-17(34(24,29)30)5-6-20(18)33-23/h5-6,11-13,16,25,28H,3-4,7-10,14H2,1-2H3,(H2,24,29,30)
InChIKeyNGWXTYVUXAWNAW-UHFFFAOYSA-N
XLogP2.74
TPSA140.15 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.58
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze 2-[(4,5-diethoxy-2-hydroxyphenyl)methyl-piperidin-4-ylamino]-1,3-benzoxazole-5-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-diethoxy-2-hydroxyphenyl)methyl-piperidin-4-ylamino]-1,3-benzoxazole-5-sulfonamide?
The IUPAC name of 2-[(4,5-diethoxy-2-hydroxyphenyl)methyl-piperidin-4-ylamino]-1,3-benzoxazole-5-sulfonamide (CID 69461005) is 2-[(4,5-diethoxy-2-hydroxyphenyl)methyl-piperidin-4-ylamino]-1,3-benzoxazole-5-sulfonamide.
What is the SMILES notation for 2-[(4,5-diethoxy-2-hydroxyphenyl)methyl-piperidin-4-ylamino]-1,3-benzoxazole-5-sulfonamide?
The canonical SMILES for 2-[(4,5-diethoxy-2-hydroxyphenyl)methyl-piperidin-4-ylamino]-1,3-benzoxazole-5-sulfonamide is CCOc1cc(O)c(CN(c2nc3cc(S(N)(=O)=O)ccc3o2)C2CCNCC2)cc1OCC.
What is the InChIKey of 2-[(4,5-diethoxy-2-hydroxyphenyl)methyl-piperidin-4-ylamino]-1,3-benzoxazole-5-sulfonamide?
The InChIKey is NGWXTYVUXAWNAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O6S/c1-3-31-21-11-15(19(28)13-22(21)32-4-2)14-27(16-7-9-25-10-8-16)23-26-18-12-17(34(24,29)30)5-6-20(18)33-23/h5-6,11-13,16,25,28H,3-4,7-10,14H2,1-2H3,(H2,24,29,30).
What are the key properties of 2-[(4,5-diethoxy-2-hydroxyphenyl)methyl-piperidin-4-ylamino]-1,3-benzoxazole-5-sulfonamide?
2-[(4,5-diethoxy-2-hydroxyphenyl)methyl-piperidin-4-ylamino]-1,3-benzoxazole-5-sulfonamide has a molecular weight of 490.58 g/mol, XLogP of 2.74, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-diethoxy-2-hydroxyphenyl)methyl-piperidin-4-ylamino]-1,3-benzoxazole-5-sulfonamide is sourced from PubChem (CID 69461005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).