N-[6-[4-[2-[dihydroxy(methyl)-λ4-sulfanyl]ethyl]phenyl]-2-pyridinyl]-4-(4-methoxyphenyl)oxane-4-carboxamide

C27H32N2O5S — CID 159350527

IUPACN-[6-[4-[2-[dihydroxy(methyl)-λ4-sulfanyl]ethyl]phenyl]-2-pyridinyl]-4-(4-methoxyphenyl)oxane-4-carboxamide
SMILESCOc1ccc(C2(C(=O)Nc3cccc(-c4ccc(CCS(C)(O)O)cc4)n3)CCOCC2)cc1
InChIInChI=1S/C27H32N2O5S/c1-33-23-12-10-22(11-13-23)27(15-17-34-18-16-27)26(30)29-25-5-3-4-24(28-25)21-8-6-20(7-9-21)14-19-35(2,31)32/h3-13,31-32H,14-19H2,1-2H3,(H,28,29,30)
InChIKeyLHGQAWWYRUMCTE-UHFFFAOYSA-N
MW496.63 g/mol
LogP5.37
Rot. Bonds8

About N-[6-[4-[2-[dihydroxy(methyl)-λ4-sulfanyl]ethyl]phenyl]-2-pyridinyl]-4-(4-methoxyphenyl)oxane-4-carboxamide

N-[6-[4-[2-[dihydroxy(methyl)-λ4-sulfanyl]ethyl]phenyl]-2-pyridinyl]-4-(4-methoxyphenyl)oxane-4-carboxamide (PubChem CID 159350527) has the molecular formula C27H32N2O5S and a molecular weight of 496.63 g/mol. Its IUPAC name is N-[6-[4-[2-[dihydroxy(methyl)-λ4-sulfanyl]ethyl]phenyl]-2-pyridinyl]-4-(4-methoxyphenyl)oxane-4-carboxamide.

Molecular Properties

Compound NameN-[6-[4-[2-[dihydroxy(methyl)-λ4-sulfanyl]ethyl]phenyl]-2-pyridinyl]-4-(4-methoxyphenyl)oxane-4-carboxamide
PubChem CID159350527
Molecular FormulaC27H32N2O5S
Molecular Weight496.63 g/mol
Exact Mass496.20
IUPAC NameN-[6-[4-[2-[dihydroxy(methyl)-λ4-sulfanyl]ethyl]phenyl]-2-pyridinyl]-4-(4-methoxyphenyl)oxane-4-carboxamide
SMILESCOc1ccc(C2(C(=O)Nc3cccc(-c4ccc(CCS(C)(O)O)cc4)n3)CCOCC2)cc1
InChIInChI=1S/C27H32N2O5S/c1-33-23-12-10-22(11-13-23)27(15-17-34-18-16-27)26(30)29-25-5-3-4-24(28-25)21-8-6-20(7-9-21)14-19-35(2,31)32/h3-13,31-32H,14-19H2,1-2H3,(H,28,29,30)
InChIKeyLHGQAWWYRUMCTE-UHFFFAOYSA-N
XLogP5.37
TPSA100.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.63
LogP ≤ 55.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[6-[4-[2-[dihydroxy(methyl)-λ4-sulfanyl]ethyl]phenyl]-2-pyridinyl]-4-(4-methoxyphenyl)oxane-4-carboxamide?
The IUPAC name of N-[6-[4-[2-[dihydroxy(methyl)-λ4-sulfanyl]ethyl]phenyl]-2-pyridinyl]-4-(4-methoxyphenyl)oxane-4-carboxamide (CID 159350527) is N-[6-[4-[2-[dihydroxy(methyl)-λ4-sulfanyl]ethyl]phenyl]-2-pyridinyl]-4-(4-methoxyphenyl)oxane-4-carboxamide.
What is the SMILES notation for N-[6-[4-[2-[dihydroxy(methyl)-λ4-sulfanyl]ethyl]phenyl]-2-pyridinyl]-4-(4-methoxyphenyl)oxane-4-carboxamide?
The canonical SMILES for N-[6-[4-[2-[dihydroxy(methyl)-λ4-sulfanyl]ethyl]phenyl]-2-pyridinyl]-4-(4-methoxyphenyl)oxane-4-carboxamide is COc1ccc(C2(C(=O)Nc3cccc(-c4ccc(CCS(C)(O)O)cc4)n3)CCOCC2)cc1.
What is the InChIKey of N-[6-[4-[2-[dihydroxy(methyl)-λ4-sulfanyl]ethyl]phenyl]-2-pyridinyl]-4-(4-methoxyphenyl)oxane-4-carboxamide?
The InChIKey is LHGQAWWYRUMCTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O5S/c1-33-23-12-10-22(11-13-23)27(15-17-34-18-16-27)26(30)29-25-5-3-4-24(28-25)21-8-6-20(7-9-21)14-19-35(2,31)32/h3-13,31-32H,14-19H2,1-2H3,(H,28,29,30).
What are the key properties of N-[6-[4-[2-[dihydroxy(methyl)-λ4-sulfanyl]ethyl]phenyl]-2-pyridinyl]-4-(4-methoxyphenyl)oxane-4-carboxamide?
N-[6-[4-[2-[dihydroxy(methyl)-λ4-sulfanyl]ethyl]phenyl]-2-pyridinyl]-4-(4-methoxyphenyl)oxane-4-carboxamide has a molecular weight of 496.63 g/mol, XLogP of 5.37, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[4-[2-[dihydroxy(methyl)-λ4-sulfanyl]ethyl]phenyl]-2-pyridinyl]-4-(4-methoxyphenyl)oxane-4-carboxamide is sourced from PubChem (CID 159350527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).