N-(2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl)-5-(2,6-dimethylphenyl)sulfanylfuran-2-carboxamide

C25H27NO4S — CID 21046934

IUPACN-(2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl)-5-(2,6-dimethylphenyl)sulfanylfuran-2-carboxamide
SMILESCc1cccc(C)c1Sc1ccc(C(=O)NC2COC(C)(C)OC2c2ccccc2)o1
InChIInChI=1S/C25H27NO4S/c1-16-9-8-10-17(2)23(16)31-21-14-13-20(29-21)24(27)26-19-15-28-25(3,4)30-22(19)18-11-6-5-7-12-18/h5-14,19,22H,15H2,1-4H3,(H,26,27)
InChIKeyAYTXLWHHPVJXCG-UHFFFAOYSA-N
MW437.56 g/mol
LogP5.67
Rot. Bonds5

About N-(2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl)-5-(2,6-dimethylphenyl)sulfanylfuran-2-carboxamide

N-(2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl)-5-(2,6-dimethylphenyl)sulfanylfuran-2-carboxamide (PubChem CID 21046934) has the molecular formula C25H27NO4S and a molecular weight of 437.56 g/mol. Its IUPAC name is N-(2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl)-5-(2,6-dimethylphenyl)sulfanylfuran-2-carboxamide.

Molecular Properties

Compound NameN-(2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl)-5-(2,6-dimethylphenyl)sulfanylfuran-2-carboxamide
PubChem CID21046934
Molecular FormulaC25H27NO4S
Molecular Weight437.56 g/mol
Exact Mass437.17
IUPAC NameN-(2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl)-5-(2,6-dimethylphenyl)sulfanylfuran-2-carboxamide
SMILESCc1cccc(C)c1Sc1ccc(C(=O)NC2COC(C)(C)OC2c2ccccc2)o1
InChIInChI=1S/C25H27NO4S/c1-16-9-8-10-17(2)23(16)31-21-14-13-20(29-21)24(27)26-19-15-28-25(3,4)30-22(19)18-11-6-5-7-12-18/h5-14,19,22H,15H2,1-4H3,(H,26,27)
InChIKeyAYTXLWHHPVJXCG-UHFFFAOYSA-N
XLogP5.67
TPSA60.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.56
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl)-5-(2,6-dimethylphenyl)sulfanylfuran-2-carboxamide?
The IUPAC name of N-(2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl)-5-(2,6-dimethylphenyl)sulfanylfuran-2-carboxamide (CID 21046934) is N-(2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl)-5-(2,6-dimethylphenyl)sulfanylfuran-2-carboxamide.
What is the SMILES notation for N-(2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl)-5-(2,6-dimethylphenyl)sulfanylfuran-2-carboxamide?
The canonical SMILES for N-(2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl)-5-(2,6-dimethylphenyl)sulfanylfuran-2-carboxamide is Cc1cccc(C)c1Sc1ccc(C(=O)NC2COC(C)(C)OC2c2ccccc2)o1.
What is the InChIKey of N-(2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl)-5-(2,6-dimethylphenyl)sulfanylfuran-2-carboxamide?
The InChIKey is AYTXLWHHPVJXCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO4S/c1-16-9-8-10-17(2)23(16)31-21-14-13-20(29-21)24(27)26-19-15-28-25(3,4)30-22(19)18-11-6-5-7-12-18/h5-14,19,22H,15H2,1-4H3,(H,26,27).
What are the key properties of N-(2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl)-5-(2,6-dimethylphenyl)sulfanylfuran-2-carboxamide?
N-(2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl)-5-(2,6-dimethylphenyl)sulfanylfuran-2-carboxamide has a molecular weight of 437.56 g/mol, XLogP of 5.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl)-5-(2,6-dimethylphenyl)sulfanylfuran-2-carboxamide is sourced from PubChem (CID 21046934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).