N-(6-acetylspiro[3.3]heptan-2-yl)-2,5-dimethyl-4-[[4-(2-oxo-1H-pyridin-4-yl)phenyl]methyl]thiophene-3-carboxamide

C28H30N2O3S — CID 170385108

IUPACN-(6-acetylspiro[3.3]heptan-2-yl)-2,5-dimethyl-4-[[4-(2-oxo-1H-pyridin-4-yl)phenyl]methyl]thiophene-3-carboxamide
SMILESCC(=O)C1CC2(CC(NC(=O)c3c(C)sc(C)c3Cc3ccc(-c4cc[nH]c(=O)c4)cc3)C2)C1
InChIInChI=1S/C28H30N2O3S/c1-16(31)22-12-28(13-22)14-23(15-28)30-27(33)26-18(3)34-17(2)24(26)10-19-4-6-20(7-5-19)21-8-9-29-25(32)11-21/h4-9,11,22-23H,10,12-15H2,1-3H3,(H,29,32)(H,30,33)
InChIKeyQXKNMYXFVXJAFD-UHFFFAOYSA-N
MW474.63 g/mol
LogP5.19
Rot. Bonds6

About N-(6-acetylspiro[3.3]heptan-2-yl)-2,5-dimethyl-4-[[4-(2-oxo-1H-pyridin-4-yl)phenyl]methyl]thiophene-3-carboxamide

N-(6-acetylspiro[3.3]heptan-2-yl)-2,5-dimethyl-4-[[4-(2-oxo-1H-pyridin-4-yl)phenyl]methyl]thiophene-3-carboxamide (PubChem CID 170385108) has the molecular formula C28H30N2O3S and a molecular weight of 474.63 g/mol. Its IUPAC name is N-(6-acetylspiro[3.3]heptan-2-yl)-2,5-dimethyl-4-[[4-(2-oxo-1H-pyridin-4-yl)phenyl]methyl]thiophene-3-carboxamide.

Molecular Properties

Compound NameN-(6-acetylspiro[3.3]heptan-2-yl)-2,5-dimethyl-4-[[4-(2-oxo-1H-pyridin-4-yl)phenyl]methyl]thiophene-3-carboxamide
PubChem CID170385108
Molecular FormulaC28H30N2O3S
Molecular Weight474.63 g/mol
Exact Mass474.20
IUPAC NameN-(6-acetylspiro[3.3]heptan-2-yl)-2,5-dimethyl-4-[[4-(2-oxo-1H-pyridin-4-yl)phenyl]methyl]thiophene-3-carboxamide
SMILESCC(=O)C1CC2(CC(NC(=O)c3c(C)sc(C)c3Cc3ccc(-c4cc[nH]c(=O)c4)cc3)C2)C1
InChIInChI=1S/C28H30N2O3S/c1-16(31)22-12-28(13-22)14-23(15-28)30-27(33)26-18(3)34-17(2)24(26)10-19-4-6-20(7-5-19)21-8-9-29-25(32)11-21/h4-9,11,22-23H,10,12-15H2,1-3H3,(H,29,32)(H,30,33)
InChIKeyQXKNMYXFVXJAFD-UHFFFAOYSA-N
XLogP5.19
TPSA79.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.63
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(6-acetylspiro[3.3]heptan-2-yl)-2,5-dimethyl-4-[[4-(2-oxo-1H-pyridin-4-yl)phenyl]methyl]thiophene-3-carboxamide?
The IUPAC name of N-(6-acetylspiro[3.3]heptan-2-yl)-2,5-dimethyl-4-[[4-(2-oxo-1H-pyridin-4-yl)phenyl]methyl]thiophene-3-carboxamide (CID 170385108) is N-(6-acetylspiro[3.3]heptan-2-yl)-2,5-dimethyl-4-[[4-(2-oxo-1H-pyridin-4-yl)phenyl]methyl]thiophene-3-carboxamide.
What is the SMILES notation for N-(6-acetylspiro[3.3]heptan-2-yl)-2,5-dimethyl-4-[[4-(2-oxo-1H-pyridin-4-yl)phenyl]methyl]thiophene-3-carboxamide?
The canonical SMILES for N-(6-acetylspiro[3.3]heptan-2-yl)-2,5-dimethyl-4-[[4-(2-oxo-1H-pyridin-4-yl)phenyl]methyl]thiophene-3-carboxamide is CC(=O)C1CC2(CC(NC(=O)c3c(C)sc(C)c3Cc3ccc(-c4cc[nH]c(=O)c4)cc3)C2)C1.
What is the InChIKey of N-(6-acetylspiro[3.3]heptan-2-yl)-2,5-dimethyl-4-[[4-(2-oxo-1H-pyridin-4-yl)phenyl]methyl]thiophene-3-carboxamide?
The InChIKey is QXKNMYXFVXJAFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O3S/c1-16(31)22-12-28(13-22)14-23(15-28)30-27(33)26-18(3)34-17(2)24(26)10-19-4-6-20(7-5-19)21-8-9-29-25(32)11-21/h4-9,11,22-23H,10,12-15H2,1-3H3,(H,29,32)(H,30,33).
What are the key properties of N-(6-acetylspiro[3.3]heptan-2-yl)-2,5-dimethyl-4-[[4-(2-oxo-1H-pyridin-4-yl)phenyl]methyl]thiophene-3-carboxamide?
N-(6-acetylspiro[3.3]heptan-2-yl)-2,5-dimethyl-4-[[4-(2-oxo-1H-pyridin-4-yl)phenyl]methyl]thiophene-3-carboxamide has a molecular weight of 474.63 g/mol, XLogP of 5.19, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-acetylspiro[3.3]heptan-2-yl)-2,5-dimethyl-4-[[4-(2-oxo-1H-pyridin-4-yl)phenyl]methyl]thiophene-3-carboxamide is sourced from PubChem (CID 170385108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).