N-(4-tert-butylphenyl)-2-[(5-cyano-4-cyclohexyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide

C23H28N4O2S — CID 135411090

IUPACN-(4-tert-butylphenyl)-2-[(5-cyano-4-cyclohexyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
SMILESCC(C)(C)c1ccc(NC(=O)CSc2nc(C3CCCCC3)c(C#N)c(=O)[nH]2)cc1
InChIInChI=1S/C23H28N4O2S/c1-23(2,3)16-9-11-17(12-10-16)25-19(28)14-30-22-26-20(15-7-5-4-6-8-15)18(13-24)21(29)27-22/h9-12,15H,4-8,14H2,1-3H3,(H,25,28)(H,26,27,29)
InChIKeyOLHLKONSFGSLGT-UHFFFAOYSA-N
MW424.57 g/mol
LogP4.72
Rot. Bonds5

About N-(4-tert-butylphenyl)-2-[(5-cyano-4-cyclohexyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide

N-(4-tert-butylphenyl)-2-[(5-cyano-4-cyclohexyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide (PubChem CID 135411090) has the molecular formula C23H28N4O2S and a molecular weight of 424.57 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-2-[(5-cyano-4-cyclohexyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-tert-butylphenyl)-2-[(5-cyano-4-cyclohexyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
PubChem CID135411090
Molecular FormulaC23H28N4O2S
Molecular Weight424.57 g/mol
Exact Mass424.19
IUPAC NameN-(4-tert-butylphenyl)-2-[(5-cyano-4-cyclohexyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
SMILESCC(C)(C)c1ccc(NC(=O)CSc2nc(C3CCCCC3)c(C#N)c(=O)[nH]2)cc1
InChIInChI=1S/C23H28N4O2S/c1-23(2,3)16-9-11-17(12-10-16)25-19(28)14-30-22-26-20(15-7-5-4-6-8-15)18(13-24)21(29)27-22/h9-12,15H,4-8,14H2,1-3H3,(H,25,28)(H,26,27,29)
InChIKeyOLHLKONSFGSLGT-UHFFFAOYSA-N
XLogP4.72
TPSA98.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.57
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_B(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-2-[(5-cyano-4-cyclohexyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide?
The IUPAC name of N-(4-tert-butylphenyl)-2-[(5-cyano-4-cyclohexyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide (CID 135411090) is N-(4-tert-butylphenyl)-2-[(5-cyano-4-cyclohexyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(4-tert-butylphenyl)-2-[(5-cyano-4-cyclohexyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-(4-tert-butylphenyl)-2-[(5-cyano-4-cyclohexyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide is CC(C)(C)c1ccc(NC(=O)CSc2nc(C3CCCCC3)c(C#N)c(=O)[nH]2)cc1.
What is the InChIKey of N-(4-tert-butylphenyl)-2-[(5-cyano-4-cyclohexyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide?
The InChIKey is OLHLKONSFGSLGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O2S/c1-23(2,3)16-9-11-17(12-10-16)25-19(28)14-30-22-26-20(15-7-5-4-6-8-15)18(13-24)21(29)27-22/h9-12,15H,4-8,14H2,1-3H3,(H,25,28)(H,26,27,29).
What are the key properties of N-(4-tert-butylphenyl)-2-[(5-cyano-4-cyclohexyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide?
N-(4-tert-butylphenyl)-2-[(5-cyano-4-cyclohexyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide has a molecular weight of 424.57 g/mol, XLogP of 4.72, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butylphenyl)-2-[(5-cyano-4-cyclohexyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 135411090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).