2-[[3-ethoxy-5-(oxan-4-yloxy)phenyl]methyl-piperidin-4-ylamino]-1,3-benzoxazole-5-sulfonamide

C26H34N4O6S — CID 69457001

IUPAC2-[[3-ethoxy-5-(oxan-4-yloxy)phenyl]methyl-piperidin-4-ylamino]-1,3-benzoxazole-5-sulfonamide
SMILESCCOc1cc(CN(c2nc3cc(S(N)(=O)=O)ccc3o2)C2CCNCC2)cc(OC2CCOCC2)c1
InChIInChI=1S/C26H34N4O6S/c1-2-34-21-13-18(14-22(15-21)35-20-7-11-33-12-8-20)17-30(19-5-9-28-10-6-19)26-29-24-16-23(37(27,31)32)3-4-25(24)36-26/h3-4,13-16,19-20,28H,2,5-12,17H2,1H3,(H2,27,31,32)
InChIKeyDNBMPWMUSYMBCY-UHFFFAOYSA-N
MW530.65 g/mol
LogP3.19
Rot. Bonds9

About 2-[[3-ethoxy-5-(oxan-4-yloxy)phenyl]methyl-piperidin-4-ylamino]-1,3-benzoxazole-5-sulfonamide

2-[[3-ethoxy-5-(oxan-4-yloxy)phenyl]methyl-piperidin-4-ylamino]-1,3-benzoxazole-5-sulfonamide (PubChem CID 69457001) has the molecular formula C26H34N4O6S and a molecular weight of 530.65 g/mol. Its IUPAC name is 2-[[3-ethoxy-5-(oxan-4-yloxy)phenyl]methyl-piperidin-4-ylamino]-1,3-benzoxazole-5-sulfonamide.

Molecular Properties

Compound Name2-[[3-ethoxy-5-(oxan-4-yloxy)phenyl]methyl-piperidin-4-ylamino]-1,3-benzoxazole-5-sulfonamide
PubChem CID69457001
Molecular FormulaC26H34N4O6S
Molecular Weight530.65 g/mol
Exact Mass530.22
IUPAC Name2-[[3-ethoxy-5-(oxan-4-yloxy)phenyl]methyl-piperidin-4-ylamino]-1,3-benzoxazole-5-sulfonamide
SMILESCCOc1cc(CN(c2nc3cc(S(N)(=O)=O)ccc3o2)C2CCNCC2)cc(OC2CCOCC2)c1
InChIInChI=1S/C26H34N4O6S/c1-2-34-21-13-18(14-22(15-21)35-20-7-11-33-12-8-20)17-30(19-5-9-28-10-6-19)26-29-24-16-23(37(27,31)32)3-4-25(24)36-26/h3-4,13-16,19-20,28H,2,5-12,17H2,1H3,(H2,27,31,32)
InChIKeyDNBMPWMUSYMBCY-UHFFFAOYSA-N
XLogP3.19
TPSA129.15 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.65
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-ethoxy-5-(oxan-4-yloxy)phenyl]methyl-piperidin-4-ylamino]-1,3-benzoxazole-5-sulfonamide?
The IUPAC name of 2-[[3-ethoxy-5-(oxan-4-yloxy)phenyl]methyl-piperidin-4-ylamino]-1,3-benzoxazole-5-sulfonamide (CID 69457001) is 2-[[3-ethoxy-5-(oxan-4-yloxy)phenyl]methyl-piperidin-4-ylamino]-1,3-benzoxazole-5-sulfonamide.
What is the SMILES notation for 2-[[3-ethoxy-5-(oxan-4-yloxy)phenyl]methyl-piperidin-4-ylamino]-1,3-benzoxazole-5-sulfonamide?
The canonical SMILES for 2-[[3-ethoxy-5-(oxan-4-yloxy)phenyl]methyl-piperidin-4-ylamino]-1,3-benzoxazole-5-sulfonamide is CCOc1cc(CN(c2nc3cc(S(N)(=O)=O)ccc3o2)C2CCNCC2)cc(OC2CCOCC2)c1.
What is the InChIKey of 2-[[3-ethoxy-5-(oxan-4-yloxy)phenyl]methyl-piperidin-4-ylamino]-1,3-benzoxazole-5-sulfonamide?
The InChIKey is DNBMPWMUSYMBCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O6S/c1-2-34-21-13-18(14-22(15-21)35-20-7-11-33-12-8-20)17-30(19-5-9-28-10-6-19)26-29-24-16-23(37(27,31)32)3-4-25(24)36-26/h3-4,13-16,19-20,28H,2,5-12,17H2,1H3,(H2,27,31,32).
What are the key properties of 2-[[3-ethoxy-5-(oxan-4-yloxy)phenyl]methyl-piperidin-4-ylamino]-1,3-benzoxazole-5-sulfonamide?
2-[[3-ethoxy-5-(oxan-4-yloxy)phenyl]methyl-piperidin-4-ylamino]-1,3-benzoxazole-5-sulfonamide has a molecular weight of 530.65 g/mol, XLogP of 3.19, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-ethoxy-5-(oxan-4-yloxy)phenyl]methyl-piperidin-4-ylamino]-1,3-benzoxazole-5-sulfonamide is sourced from PubChem (CID 69457001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).