2-[[4-methoxy-3-(2-methylpropoxy)phenyl]methyl-piperidin-4-ylamino]-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide

C26H36N4O5S — CID 69458749

IUPAC2-[[4-methoxy-3-(2-methylpropoxy)phenyl]methyl-piperidin-4-ylamino]-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide
SMILESCOc1ccc(CN(c2nc3cc(S(=O)(=O)N(C)C)ccc3o2)C2CCNCC2)cc1OCC(C)C
InChIInChI=1S/C26H36N4O5S/c1-18(2)17-34-25-14-19(6-8-24(25)33-5)16-30(20-10-12-27-13-11-20)26-28-22-15-21(7-9-23(22)35-26)36(31,32)29(3)4/h6-9,14-15,18,20,27H,10-13,16-17H2,1-5H3
InChIKeyHKEJJBFBRZUOEN-UHFFFAOYSA-N
MW516.66 g/mol
LogP3.88
Rot. Bonds10

About 2-[[4-methoxy-3-(2-methylpropoxy)phenyl]methyl-piperidin-4-ylamino]-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide

2-[[4-methoxy-3-(2-methylpropoxy)phenyl]methyl-piperidin-4-ylamino]-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide (PubChem CID 69458749) has the molecular formula C26H36N4O5S and a molecular weight of 516.66 g/mol. Its IUPAC name is 2-[[4-methoxy-3-(2-methylpropoxy)phenyl]methyl-piperidin-4-ylamino]-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide.

Molecular Properties

Compound Name2-[[4-methoxy-3-(2-methylpropoxy)phenyl]methyl-piperidin-4-ylamino]-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide
PubChem CID69458749
Molecular FormulaC26H36N4O5S
Molecular Weight516.66 g/mol
Exact Mass516.24
IUPAC Name2-[[4-methoxy-3-(2-methylpropoxy)phenyl]methyl-piperidin-4-ylamino]-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide
SMILESCOc1ccc(CN(c2nc3cc(S(=O)(=O)N(C)C)ccc3o2)C2CCNCC2)cc1OCC(C)C
InChIInChI=1S/C26H36N4O5S/c1-18(2)17-34-25-14-19(6-8-24(25)33-5)16-30(20-10-12-27-13-11-20)26-28-22-15-21(7-9-23(22)35-26)36(31,32)29(3)4/h6-9,14-15,18,20,27H,10-13,16-17H2,1-5H3
InChIKeyHKEJJBFBRZUOEN-UHFFFAOYSA-N
XLogP3.88
TPSA97.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.66
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-methoxy-3-(2-methylpropoxy)phenyl]methyl-piperidin-4-ylamino]-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide?
The IUPAC name of 2-[[4-methoxy-3-(2-methylpropoxy)phenyl]methyl-piperidin-4-ylamino]-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide (CID 69458749) is 2-[[4-methoxy-3-(2-methylpropoxy)phenyl]methyl-piperidin-4-ylamino]-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide.
What is the SMILES notation for 2-[[4-methoxy-3-(2-methylpropoxy)phenyl]methyl-piperidin-4-ylamino]-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide?
The canonical SMILES for 2-[[4-methoxy-3-(2-methylpropoxy)phenyl]methyl-piperidin-4-ylamino]-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide is COc1ccc(CN(c2nc3cc(S(=O)(=O)N(C)C)ccc3o2)C2CCNCC2)cc1OCC(C)C.
What is the InChIKey of 2-[[4-methoxy-3-(2-methylpropoxy)phenyl]methyl-piperidin-4-ylamino]-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide?
The InChIKey is HKEJJBFBRZUOEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N4O5S/c1-18(2)17-34-25-14-19(6-8-24(25)33-5)16-30(20-10-12-27-13-11-20)26-28-22-15-21(7-9-23(22)35-26)36(31,32)29(3)4/h6-9,14-15,18,20,27H,10-13,16-17H2,1-5H3.
What are the key properties of 2-[[4-methoxy-3-(2-methylpropoxy)phenyl]methyl-piperidin-4-ylamino]-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide?
2-[[4-methoxy-3-(2-methylpropoxy)phenyl]methyl-piperidin-4-ylamino]-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide has a molecular weight of 516.66 g/mol, XLogP of 3.88, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-methoxy-3-(2-methylpropoxy)phenyl]methyl-piperidin-4-ylamino]-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide is sourced from PubChem (CID 69458749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).