2-[(4-ethoxy-2-oxo-3H-1,3-benzoxazol-6-yl)methyl-piperidin-4-ylamino]-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide

C24H29N5O6S — CID 69461334

IUPAC2-[(4-ethoxy-2-oxo-3H-1,3-benzoxazol-6-yl)methyl-piperidin-4-ylamino]-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide
SMILESCCOc1cc(CN(c2nc3cc(S(=O)(=O)N(C)C)ccc3o2)C2CCNCC2)cc2oc(=O)[nH]c12
InChIInChI=1S/C24H29N5O6S/c1-4-33-20-11-15(12-21-22(20)27-24(30)35-21)14-29(16-7-9-25-10-8-16)23-26-18-13-17(5-6-19(18)34-23)36(31,32)28(2)3/h5-6,11-13,16,25H,4,7-10,14H2,1-3H3,(H,27,30)
InChIKeyLWQIOMSMOWBQLX-UHFFFAOYSA-N
MW515.59 g/mol
LogP2.67
Rot. Bonds8

About 2-[(4-ethoxy-2-oxo-3H-1,3-benzoxazol-6-yl)methyl-piperidin-4-ylamino]-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide

2-[(4-ethoxy-2-oxo-3H-1,3-benzoxazol-6-yl)methyl-piperidin-4-ylamino]-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide (PubChem CID 69461334) has the molecular formula C24H29N5O6S and a molecular weight of 515.59 g/mol. Its IUPAC name is 2-[(4-ethoxy-2-oxo-3H-1,3-benzoxazol-6-yl)methyl-piperidin-4-ylamino]-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide.

Molecular Properties

Compound Name2-[(4-ethoxy-2-oxo-3H-1,3-benzoxazol-6-yl)methyl-piperidin-4-ylamino]-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide
PubChem CID69461334
Molecular FormulaC24H29N5O6S
Molecular Weight515.59 g/mol
Exact Mass515.18
IUPAC Name2-[(4-ethoxy-2-oxo-3H-1,3-benzoxazol-6-yl)methyl-piperidin-4-ylamino]-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide
SMILESCCOc1cc(CN(c2nc3cc(S(=O)(=O)N(C)C)ccc3o2)C2CCNCC2)cc2oc(=O)[nH]c12
InChIInChI=1S/C24H29N5O6S/c1-4-33-20-11-15(12-21-22(20)27-24(30)35-21)14-29(16-7-9-25-10-8-16)23-26-18-13-17(5-6-19(18)34-23)36(31,32)28(2)3/h5-6,11-13,16,25H,4,7-10,14H2,1-3H3,(H,27,30)
InChIKeyLWQIOMSMOWBQLX-UHFFFAOYSA-N
XLogP2.67
TPSA133.91 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.59
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[(4-ethoxy-2-oxo-3H-1,3-benzoxazol-6-yl)methyl-piperidin-4-ylamino]-N,N-dimethyl-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-ethoxy-2-oxo-3H-1,3-benzoxazol-6-yl)methyl-piperidin-4-ylamino]-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide?
The IUPAC name of 2-[(4-ethoxy-2-oxo-3H-1,3-benzoxazol-6-yl)methyl-piperidin-4-ylamino]-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide (CID 69461334) is 2-[(4-ethoxy-2-oxo-3H-1,3-benzoxazol-6-yl)methyl-piperidin-4-ylamino]-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide.
What is the SMILES notation for 2-[(4-ethoxy-2-oxo-3H-1,3-benzoxazol-6-yl)methyl-piperidin-4-ylamino]-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide?
The canonical SMILES for 2-[(4-ethoxy-2-oxo-3H-1,3-benzoxazol-6-yl)methyl-piperidin-4-ylamino]-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide is CCOc1cc(CN(c2nc3cc(S(=O)(=O)N(C)C)ccc3o2)C2CCNCC2)cc2oc(=O)[nH]c12.
What is the InChIKey of 2-[(4-ethoxy-2-oxo-3H-1,3-benzoxazol-6-yl)methyl-piperidin-4-ylamino]-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide?
The InChIKey is LWQIOMSMOWBQLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O6S/c1-4-33-20-11-15(12-21-22(20)27-24(30)35-21)14-29(16-7-9-25-10-8-16)23-26-18-13-17(5-6-19(18)34-23)36(31,32)28(2)3/h5-6,11-13,16,25H,4,7-10,14H2,1-3H3,(H,27,30).
What are the key properties of 2-[(4-ethoxy-2-oxo-3H-1,3-benzoxazol-6-yl)methyl-piperidin-4-ylamino]-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide?
2-[(4-ethoxy-2-oxo-3H-1,3-benzoxazol-6-yl)methyl-piperidin-4-ylamino]-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide has a molecular weight of 515.59 g/mol, XLogP of 2.67, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethoxy-2-oxo-3H-1,3-benzoxazol-6-yl)methyl-piperidin-4-ylamino]-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide is sourced from PubChem (CID 69461334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).