methanesulfonic acid;N-[2-[4-[4-(6-methoxy-3-pyridinyl)-2-(pyridin-2-ylsulfanylmethyl)-1,3-oxazol-5-yl]phenoxy]ethyl]methanesulfonamide

C25H28N4O8S3 — CID 86593912

IUPACmethanesulfonic acid;N-[2-[4-[4-(6-methoxy-3-pyridinyl)-2-(pyridin-2-ylsulfanylmethyl)-1,3-oxazol-5-yl]phenoxy]ethyl]methanesulfonamide
SMILESCOc1ccc(-c2nc(CSc3ccccn3)oc2-c2ccc(OCCNS(C)(=O)=O)cc2)cn1.CS(=O)(=O)O
InChIInChI=1S/C24H24N4O5S2.CH4O3S/c1-31-20-11-8-18(15-26-20)23-24(33-21(28-23)16-34-22-5-3-4-12-25-22)17-6-9-19(10-7-17)32-14-13-27-35(2,29)30;1-5(2,3)4/h3-12,15,27H,13-14,16H2,1-2H3;1H3,(H,2,3,4)
InChIKeyQEXYQIUDTULCPD-UHFFFAOYSA-N
MW608.72 g/mol
LogP3.53
Rot. Bonds11

About methanesulfonic acid;N-[2-[4-[4-(6-methoxy-3-pyridinyl)-2-(pyridin-2-ylsulfanylmethyl)-1,3-oxazol-5-yl]phenoxy]ethyl]methanesulfonamide

methanesulfonic acid;N-[2-[4-[4-(6-methoxy-3-pyridinyl)-2-(pyridin-2-ylsulfanylmethyl)-1,3-oxazol-5-yl]phenoxy]ethyl]methanesulfonamide (PubChem CID 86593912) has the molecular formula C25H28N4O8S3 and a molecular weight of 608.72 g/mol. Its IUPAC name is methanesulfonic acid;N-[2-[4-[4-(6-methoxy-3-pyridinyl)-2-(pyridin-2-ylsulfanylmethyl)-1,3-oxazol-5-yl]phenoxy]ethyl]methanesulfonamide.

Molecular Properties

Compound Namemethanesulfonic acid;N-[2-[4-[4-(6-methoxy-3-pyridinyl)-2-(pyridin-2-ylsulfanylmethyl)-1,3-oxazol-5-yl]phenoxy]ethyl]methanesulfonamide
PubChem CID86593912
Molecular FormulaC25H28N4O8S3
Molecular Weight608.72 g/mol
Exact Mass608.11
IUPAC Namemethanesulfonic acid;N-[2-[4-[4-(6-methoxy-3-pyridinyl)-2-(pyridin-2-ylsulfanylmethyl)-1,3-oxazol-5-yl]phenoxy]ethyl]methanesulfonamide
SMILESCOc1ccc(-c2nc(CSc3ccccn3)oc2-c2ccc(OCCNS(C)(=O)=O)cc2)cn1.CS(=O)(=O)O
InChIInChI=1S/C24H24N4O5S2.CH4O3S/c1-31-20-11-8-18(15-26-20)23-24(33-21(28-23)16-34-22-5-3-4-12-25-22)17-6-9-19(10-7-17)32-14-13-27-35(2,29)30;1-5(2,3)4/h3-12,15,27H,13-14,16H2,1-2H3;1H3,(H,2,3,4)
InChIKeyQEXYQIUDTULCPD-UHFFFAOYSA-N
XLogP3.53
TPSA170.81 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.72
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methanesulfonic acid;N-[2-[4-[4-(6-methoxy-3-pyridinyl)-2-(pyridin-2-ylsulfanylmethyl)-1,3-oxazol-5-yl]phenoxy]ethyl]methanesulfonamide?
The IUPAC name of methanesulfonic acid;N-[2-[4-[4-(6-methoxy-3-pyridinyl)-2-(pyridin-2-ylsulfanylmethyl)-1,3-oxazol-5-yl]phenoxy]ethyl]methanesulfonamide (CID 86593912) is methanesulfonic acid;N-[2-[4-[4-(6-methoxy-3-pyridinyl)-2-(pyridin-2-ylsulfanylmethyl)-1,3-oxazol-5-yl]phenoxy]ethyl]methanesulfonamide.
What is the SMILES notation for methanesulfonic acid;N-[2-[4-[4-(6-methoxy-3-pyridinyl)-2-(pyridin-2-ylsulfanylmethyl)-1,3-oxazol-5-yl]phenoxy]ethyl]methanesulfonamide?
The canonical SMILES for methanesulfonic acid;N-[2-[4-[4-(6-methoxy-3-pyridinyl)-2-(pyridin-2-ylsulfanylmethyl)-1,3-oxazol-5-yl]phenoxy]ethyl]methanesulfonamide is COc1ccc(-c2nc(CSc3ccccn3)oc2-c2ccc(OCCNS(C)(=O)=O)cc2)cn1.CS(=O)(=O)O.
What is the InChIKey of methanesulfonic acid;N-[2-[4-[4-(6-methoxy-3-pyridinyl)-2-(pyridin-2-ylsulfanylmethyl)-1,3-oxazol-5-yl]phenoxy]ethyl]methanesulfonamide?
The InChIKey is QEXYQIUDTULCPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O5S2.CH4O3S/c1-31-20-11-8-18(15-26-20)23-24(33-21(28-23)16-34-22-5-3-4-12-25-22)17-6-9-19(10-7-17)32-14-13-27-35(2,29)30;1-5(2,3)4/h3-12,15,27H,13-14,16H2,1-2H3;1H3,(H,2,3,4).
What are the key properties of methanesulfonic acid;N-[2-[4-[4-(6-methoxy-3-pyridinyl)-2-(pyridin-2-ylsulfanylmethyl)-1,3-oxazol-5-yl]phenoxy]ethyl]methanesulfonamide?
methanesulfonic acid;N-[2-[4-[4-(6-methoxy-3-pyridinyl)-2-(pyridin-2-ylsulfanylmethyl)-1,3-oxazol-5-yl]phenoxy]ethyl]methanesulfonamide has a molecular weight of 608.72 g/mol, XLogP of 3.53, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methanesulfonic acid;N-[2-[4-[4-(6-methoxy-3-pyridinyl)-2-(pyridin-2-ylsulfanylmethyl)-1,3-oxazol-5-yl]phenoxy]ethyl]methanesulfonamide is sourced from PubChem (CID 86593912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).