oxan-4-yl 2-(ethylcarbamoylamino)-4-[4-[2-(2-methoxyethoxy)-3-pyridinyl]-1,3-thiazol-2-yl]-5-[2-(oxan-4-yloxy)-5-(oxan-4-yloxycarbonyl)-3-pyridinyl]pyridine-3-carboxylate

C41H48N6O11S — CID 67287848

IUPACoxan-4-yl 2-(ethylcarbamoylamino)-4-[4-[2-(2-methoxyethoxy)-3-pyridinyl]-1,3-thiazol-2-yl]-5-[2-(oxan-4-yloxy)-5-(oxan-4-yloxycarbonyl)-3-pyridinyl]pyridine-3-carboxylate
SMILESCCNC(=O)Nc1ncc(-c2cc(C(=O)OC3CCOCC3)cnc2OC2CCOCC2)c(-c2nc(-c3cccnc3OCCOC)cs2)c1C(=O)OC1CCOCC1
InChIInChI=1S/C41H48N6O11S/c1-3-42-41(50)47-35-34(40(49)58-28-10-17-54-18-11-28)33(38-46-32(24-59-38)29-5-4-12-43-36(29)55-20-19-51-2)31(23-44-35)30-21-25(39(48)57-27-8-15-53-16-9-27)22-45-37(30)56-26-6-13-52-14-7-26/h4-5,12,21-24,26-28H,3,6-11,13-20H2,1-2H3,(H2,42,44,47,50)
InChIKeyWICWEHQPRNAZES-UHFFFAOYSA-N
MW832.93 g/mol
LogP5.73
Rot. Bonds15

About oxan-4-yl 2-(ethylcarbamoylamino)-4-[4-[2-(2-methoxyethoxy)-3-pyridinyl]-1,3-thiazol-2-yl]-5-[2-(oxan-4-yloxy)-5-(oxan-4-yloxycarbonyl)-3-pyridinyl]pyridine-3-carboxylate

oxan-4-yl 2-(ethylcarbamoylamino)-4-[4-[2-(2-methoxyethoxy)-3-pyridinyl]-1,3-thiazol-2-yl]-5-[2-(oxan-4-yloxy)-5-(oxan-4-yloxycarbonyl)-3-pyridinyl]pyridine-3-carboxylate (PubChem CID 67287848) has the molecular formula C41H48N6O11S and a molecular weight of 832.93 g/mol. Its IUPAC name is oxan-4-yl 2-(ethylcarbamoylamino)-4-[4-[2-(2-methoxyethoxy)-3-pyridinyl]-1,3-thiazol-2-yl]-5-[2-(oxan-4-yloxy)-5-(oxan-4-yloxycarbonyl)-3-pyridinyl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameoxan-4-yl 2-(ethylcarbamoylamino)-4-[4-[2-(2-methoxyethoxy)-3-pyridinyl]-1,3-thiazol-2-yl]-5-[2-(oxan-4-yloxy)-5-(oxan-4-yloxycarbonyl)-3-pyridinyl]pyridine-3-carboxylate
PubChem CID67287848
Molecular FormulaC41H48N6O11S
Molecular Weight832.93 g/mol
Exact Mass832.31
IUPAC Nameoxan-4-yl 2-(ethylcarbamoylamino)-4-[4-[2-(2-methoxyethoxy)-3-pyridinyl]-1,3-thiazol-2-yl]-5-[2-(oxan-4-yloxy)-5-(oxan-4-yloxycarbonyl)-3-pyridinyl]pyridine-3-carboxylate
SMILESCCNC(=O)Nc1ncc(-c2cc(C(=O)OC3CCOCC3)cnc2OC2CCOCC2)c(-c2nc(-c3cccnc3OCCOC)cs2)c1C(=O)OC1CCOCC1
InChIInChI=1S/C41H48N6O11S/c1-3-42-41(50)47-35-34(40(49)58-28-10-17-54-18-11-28)33(38-46-32(24-59-38)29-5-4-12-43-36(29)55-20-19-51-2)31(23-44-35)30-21-25(39(48)57-27-8-15-53-16-9-27)22-45-37(30)56-26-6-13-52-14-7-26/h4-5,12,21-24,26-28H,3,6-11,13-20H2,1-2H3,(H2,42,44,47,50)
InChIKeyWICWEHQPRNAZES-UHFFFAOYSA-N
XLogP5.73
TPSA200.67 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds15
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500832.93
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze oxan-4-yl 2-(ethylcarbamoylamino)-4-[4-[2-(2-methoxyethoxy)-3-pyridinyl]-1,3-thiazol-2-yl]-5-[2-(oxan-4-yloxy)-5-(oxan-4-yloxycarbonyl)-3-pyridinyl]pyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of oxan-4-yl 2-(ethylcarbamoylamino)-4-[4-[2-(2-methoxyethoxy)-3-pyridinyl]-1,3-thiazol-2-yl]-5-[2-(oxan-4-yloxy)-5-(oxan-4-yloxycarbonyl)-3-pyridinyl]pyridine-3-carboxylate?
The IUPAC name of oxan-4-yl 2-(ethylcarbamoylamino)-4-[4-[2-(2-methoxyethoxy)-3-pyridinyl]-1,3-thiazol-2-yl]-5-[2-(oxan-4-yloxy)-5-(oxan-4-yloxycarbonyl)-3-pyridinyl]pyridine-3-carboxylate (CID 67287848) is oxan-4-yl 2-(ethylcarbamoylamino)-4-[4-[2-(2-methoxyethoxy)-3-pyridinyl]-1,3-thiazol-2-yl]-5-[2-(oxan-4-yloxy)-5-(oxan-4-yloxycarbonyl)-3-pyridinyl]pyridine-3-carboxylate.
What is the SMILES notation for oxan-4-yl 2-(ethylcarbamoylamino)-4-[4-[2-(2-methoxyethoxy)-3-pyridinyl]-1,3-thiazol-2-yl]-5-[2-(oxan-4-yloxy)-5-(oxan-4-yloxycarbonyl)-3-pyridinyl]pyridine-3-carboxylate?
The canonical SMILES for oxan-4-yl 2-(ethylcarbamoylamino)-4-[4-[2-(2-methoxyethoxy)-3-pyridinyl]-1,3-thiazol-2-yl]-5-[2-(oxan-4-yloxy)-5-(oxan-4-yloxycarbonyl)-3-pyridinyl]pyridine-3-carboxylate is CCNC(=O)Nc1ncc(-c2cc(C(=O)OC3CCOCC3)cnc2OC2CCOCC2)c(-c2nc(-c3cccnc3OCCOC)cs2)c1C(=O)OC1CCOCC1.
What is the InChIKey of oxan-4-yl 2-(ethylcarbamoylamino)-4-[4-[2-(2-methoxyethoxy)-3-pyridinyl]-1,3-thiazol-2-yl]-5-[2-(oxan-4-yloxy)-5-(oxan-4-yloxycarbonyl)-3-pyridinyl]pyridine-3-carboxylate?
The InChIKey is WICWEHQPRNAZES-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H48N6O11S/c1-3-42-41(50)47-35-34(40(49)58-28-10-17-54-18-11-28)33(38-46-32(24-59-38)29-5-4-12-43-36(29)55-20-19-51-2)31(23-44-35)30-21-25(39(48)57-27-8-15-53-16-9-27)22-45-37(30)56-26-6-13-52-14-7-26/h4-5,12,21-24,26-28H,3,6-11,13-20H2,1-2H3,(H2,42,44,47,50).
What are the key properties of oxan-4-yl 2-(ethylcarbamoylamino)-4-[4-[2-(2-methoxyethoxy)-3-pyridinyl]-1,3-thiazol-2-yl]-5-[2-(oxan-4-yloxy)-5-(oxan-4-yloxycarbonyl)-3-pyridinyl]pyridine-3-carboxylate?
oxan-4-yl 2-(ethylcarbamoylamino)-4-[4-[2-(2-methoxyethoxy)-3-pyridinyl]-1,3-thiazol-2-yl]-5-[2-(oxan-4-yloxy)-5-(oxan-4-yloxycarbonyl)-3-pyridinyl]pyridine-3-carboxylate has a molecular weight of 832.93 g/mol, XLogP of 5.73, 15 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-4-yl 2-(ethylcarbamoylamino)-4-[4-[2-(2-methoxyethoxy)-3-pyridinyl]-1,3-thiazol-2-yl]-5-[2-(oxan-4-yloxy)-5-(oxan-4-yloxycarbonyl)-3-pyridinyl]pyridine-3-carboxylate is sourced from PubChem (CID 67287848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).