4-(4-methoxyphenyl)-N-[6-[4-(2-methylsulfanylethyl)phenyl]-2-pyridinyl]oxane-4-carboxamide;dihydrate

C27H34N2O5S — CID 162085310

IUPAC4-(4-methoxyphenyl)-N-[6-[4-(2-methylsulfanylethyl)phenyl]-2-pyridinyl]oxane-4-carboxamide;dihydrate
SMILESCOc1ccc(C2(C(=O)Nc3cccc(-c4ccc(CCSC)cc4)n3)CCOCC2)cc1.O.O
InChIInChI=1S/C27H30N2O3S.2H2O/c1-31-23-12-10-22(11-13-23)27(15-17-32-18-16-27)26(30)29-25-5-3-4-24(28-25)21-8-6-20(7-9-21)14-19-33-2;;/h3-13H,14-19H2,1-2H3,(H,28,29,30);2*1H2
InChIKeyKWDJGHZXUYWBIZ-UHFFFAOYSA-N
MW498.65 g/mol
LogP3.70
Rot. Bonds8

About 4-(4-methoxyphenyl)-N-[6-[4-(2-methylsulfanylethyl)phenyl]-2-pyridinyl]oxane-4-carboxamide;dihydrate

4-(4-methoxyphenyl)-N-[6-[4-(2-methylsulfanylethyl)phenyl]-2-pyridinyl]oxane-4-carboxamide;dihydrate (PubChem CID 162085310) has the molecular formula C27H34N2O5S and a molecular weight of 498.65 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)-N-[6-[4-(2-methylsulfanylethyl)phenyl]-2-pyridinyl]oxane-4-carboxamide;dihydrate.

Molecular Properties

Compound Name4-(4-methoxyphenyl)-N-[6-[4-(2-methylsulfanylethyl)phenyl]-2-pyridinyl]oxane-4-carboxamide;dihydrate
PubChem CID162085310
Molecular FormulaC27H34N2O5S
Molecular Weight498.65 g/mol
Exact Mass498.22
IUPAC Name4-(4-methoxyphenyl)-N-[6-[4-(2-methylsulfanylethyl)phenyl]-2-pyridinyl]oxane-4-carboxamide;dihydrate
SMILESCOc1ccc(C2(C(=O)Nc3cccc(-c4ccc(CCSC)cc4)n3)CCOCC2)cc1.O.O
InChIInChI=1S/C27H30N2O3S.2H2O/c1-31-23-12-10-22(11-13-23)27(15-17-32-18-16-27)26(30)29-25-5-3-4-24(28-25)21-8-6-20(7-9-21)14-19-33-2;;/h3-13H,14-19H2,1-2H3,(H,28,29,30);2*1H2
InChIKeyKWDJGHZXUYWBIZ-UHFFFAOYSA-N
XLogP3.70
TPSA123.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.65
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)-N-[6-[4-(2-methylsulfanylethyl)phenyl]-2-pyridinyl]oxane-4-carboxamide;dihydrate?
The IUPAC name of 4-(4-methoxyphenyl)-N-[6-[4-(2-methylsulfanylethyl)phenyl]-2-pyridinyl]oxane-4-carboxamide;dihydrate (CID 162085310) is 4-(4-methoxyphenyl)-N-[6-[4-(2-methylsulfanylethyl)phenyl]-2-pyridinyl]oxane-4-carboxamide;dihydrate.
What is the SMILES notation for 4-(4-methoxyphenyl)-N-[6-[4-(2-methylsulfanylethyl)phenyl]-2-pyridinyl]oxane-4-carboxamide;dihydrate?
The canonical SMILES for 4-(4-methoxyphenyl)-N-[6-[4-(2-methylsulfanylethyl)phenyl]-2-pyridinyl]oxane-4-carboxamide;dihydrate is COc1ccc(C2(C(=O)Nc3cccc(-c4ccc(CCSC)cc4)n3)CCOCC2)cc1.O.O.
What is the InChIKey of 4-(4-methoxyphenyl)-N-[6-[4-(2-methylsulfanylethyl)phenyl]-2-pyridinyl]oxane-4-carboxamide;dihydrate?
The InChIKey is KWDJGHZXUYWBIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O3S.2H2O/c1-31-23-12-10-22(11-13-23)27(15-17-32-18-16-27)26(30)29-25-5-3-4-24(28-25)21-8-6-20(7-9-21)14-19-33-2;;/h3-13H,14-19H2,1-2H3,(H,28,29,30);2*1H2.
What are the key properties of 4-(4-methoxyphenyl)-N-[6-[4-(2-methylsulfanylethyl)phenyl]-2-pyridinyl]oxane-4-carboxamide;dihydrate?
4-(4-methoxyphenyl)-N-[6-[4-(2-methylsulfanylethyl)phenyl]-2-pyridinyl]oxane-4-carboxamide;dihydrate has a molecular weight of 498.65 g/mol, XLogP of 3.70, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)-N-[6-[4-(2-methylsulfanylethyl)phenyl]-2-pyridinyl]oxane-4-carboxamide;dihydrate is sourced from PubChem (CID 162085310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).