N-[3-(5,5-dimethyl-4-propan-2-yl-1,3-dioxan-2-yl)phenyl]thiophene-2-carboxamide

C20H25NO3S — CID 3412097

IUPACN-[3-(5,5-dimethyl-4-propan-2-yl-1,3-dioxan-2-yl)phenyl]thiophene-2-carboxamide
SMILESCC(C)C1OC(c2cccc(NC(=O)c3cccs3)c2)OCC1(C)C
InChIInChI=1S/C20H25NO3S/c1-13(2)17-20(3,4)12-23-19(24-17)14-7-5-8-15(11-14)21-18(22)16-9-6-10-25-16/h5-11,13,17,19H,12H2,1-4H3,(H,21,22)
InChIKeyFVFSYBBDHHGEMH-UHFFFAOYSA-N
MW359.49 g/mol
LogP5.10
Rot. Bonds4

About N-[3-(5,5-dimethyl-4-propan-2-yl-1,3-dioxan-2-yl)phenyl]thiophene-2-carboxamide

N-[3-(5,5-dimethyl-4-propan-2-yl-1,3-dioxan-2-yl)phenyl]thiophene-2-carboxamide (PubChem CID 3412097) has the molecular formula C20H25NO3S and a molecular weight of 359.49 g/mol. Its IUPAC name is N-[3-(5,5-dimethyl-4-propan-2-yl-1,3-dioxan-2-yl)phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-(5,5-dimethyl-4-propan-2-yl-1,3-dioxan-2-yl)phenyl]thiophene-2-carboxamide
PubChem CID3412097
Molecular FormulaC20H25NO3S
Molecular Weight359.49 g/mol
Exact Mass359.16
IUPAC NameN-[3-(5,5-dimethyl-4-propan-2-yl-1,3-dioxan-2-yl)phenyl]thiophene-2-carboxamide
SMILESCC(C)C1OC(c2cccc(NC(=O)c3cccs3)c2)OCC1(C)C
InChIInChI=1S/C20H25NO3S/c1-13(2)17-20(3,4)12-23-19(24-17)14-7-5-8-15(11-14)21-18(22)16-9-6-10-25-16/h5-11,13,17,19H,12H2,1-4H3,(H,21,22)
InChIKeyFVFSYBBDHHGEMH-UHFFFAOYSA-N
XLogP5.10
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.49
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-(5,5-dimethyl-4-propan-2-yl-1,3-dioxan-2-yl)phenyl]thiophene-2-carboxamide?
The IUPAC name of N-[3-(5,5-dimethyl-4-propan-2-yl-1,3-dioxan-2-yl)phenyl]thiophene-2-carboxamide (CID 3412097) is N-[3-(5,5-dimethyl-4-propan-2-yl-1,3-dioxan-2-yl)phenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[3-(5,5-dimethyl-4-propan-2-yl-1,3-dioxan-2-yl)phenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[3-(5,5-dimethyl-4-propan-2-yl-1,3-dioxan-2-yl)phenyl]thiophene-2-carboxamide is CC(C)C1OC(c2cccc(NC(=O)c3cccs3)c2)OCC1(C)C.
What is the InChIKey of N-[3-(5,5-dimethyl-4-propan-2-yl-1,3-dioxan-2-yl)phenyl]thiophene-2-carboxamide?
The InChIKey is FVFSYBBDHHGEMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO3S/c1-13(2)17-20(3,4)12-23-19(24-17)14-7-5-8-15(11-14)21-18(22)16-9-6-10-25-16/h5-11,13,17,19H,12H2,1-4H3,(H,21,22).
What are the key properties of N-[3-(5,5-dimethyl-4-propan-2-yl-1,3-dioxan-2-yl)phenyl]thiophene-2-carboxamide?
N-[3-(5,5-dimethyl-4-propan-2-yl-1,3-dioxan-2-yl)phenyl]thiophene-2-carboxamide has a molecular weight of 359.49 g/mol, XLogP of 5.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(5,5-dimethyl-4-propan-2-yl-1,3-dioxan-2-yl)phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 3412097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).