2-[[4-(4-tert-butylphenyl)-5-cyano-6-oxo-1,3-diazinan-2-yl]sulfanyl]-N-(4-chlorophenyl)acetamide

C23H25ClN4O2S — CID 73220461

IUPAC2-[[4-(4-tert-butylphenyl)-5-cyano-6-oxo-1,3-diazinan-2-yl]sulfanyl]-N-(4-chlorophenyl)acetamide
SMILESCC(C)(C)c1ccc(C2NC(SCC(=O)Nc3ccc(Cl)cc3)NC(=O)C2C#N)cc1
InChIInChI=1S/C23H25ClN4O2S/c1-23(2,3)15-6-4-14(5-7-15)20-18(12-25)21(30)28-22(27-20)31-13-19(29)26-17-10-8-16(24)9-11-17/h4-11,18,20,22,27H,13H2,1-3H3,(H,26,29)(H,28,30)
InChIKeyAVIKAMBIJSNQGQ-UHFFFAOYSA-N
MW457.00 g/mol
LogP4.19
Rot. Bonds5

About 2-[[4-(4-tert-butylphenyl)-5-cyano-6-oxo-1,3-diazinan-2-yl]sulfanyl]-N-(4-chlorophenyl)acetamide

2-[[4-(4-tert-butylphenyl)-5-cyano-6-oxo-1,3-diazinan-2-yl]sulfanyl]-N-(4-chlorophenyl)acetamide (PubChem CID 73220461) has the molecular formula C23H25ClN4O2S and a molecular weight of 457.00 g/mol. Its IUPAC name is 2-[[4-(4-tert-butylphenyl)-5-cyano-6-oxo-1,3-diazinan-2-yl]sulfanyl]-N-(4-chlorophenyl)acetamide.

Molecular Properties

Compound Name2-[[4-(4-tert-butylphenyl)-5-cyano-6-oxo-1,3-diazinan-2-yl]sulfanyl]-N-(4-chlorophenyl)acetamide
PubChem CID73220461
Molecular FormulaC23H25ClN4O2S
Molecular Weight457.00 g/mol
Exact Mass456.14
IUPAC Name2-[[4-(4-tert-butylphenyl)-5-cyano-6-oxo-1,3-diazinan-2-yl]sulfanyl]-N-(4-chlorophenyl)acetamide
SMILESCC(C)(C)c1ccc(C2NC(SCC(=O)Nc3ccc(Cl)cc3)NC(=O)C2C#N)cc1
InChIInChI=1S/C23H25ClN4O2S/c1-23(2,3)15-6-4-14(5-7-15)20-18(12-25)21(30)28-22(27-20)31-13-19(29)26-17-10-8-16(24)9-11-17/h4-11,18,20,22,27H,13H2,1-3H3,(H,26,29)(H,28,30)
InChIKeyAVIKAMBIJSNQGQ-UHFFFAOYSA-N
XLogP4.19
TPSA94.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.00
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[[4-(4-tert-butylphenyl)-5-cyano-6-oxo-1,3-diazinan-2-yl]sulfanyl]-N-(4-chlorophenyl)acetamide with MolForge

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Related Compounds

2-[[5-cyano-4-(furan-2-yl)-6-oxo-1,3-diazinan-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 78217807
2-[(5-cyano-4-oxo-6-phenyl-1,3-diazinan-2-yl)sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 84932483
N-[4-amino-2-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-5-yl]-4-fluorobenzamide
CID 73329635
N-(4-tert-butylphenyl)-2-(2-cyanoethylsulfanyl)acetamide
CID 82531496
3-(4-tert-butylphenyl)-N-(4-chlorophenyl)propanamide
CID 19221191
N-(4-tert-butylphenyl)-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 4312624
methyl (3R,4S)-6-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 42485967
N-(4-tert-butylphenyl)-2-(2,4-dichlorophenyl)acetamide
CID 7914224
methyl (3R,4S)-4-(4-chlorophenyl)-5-cyano-6-[2-(4-iodoanilino)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 1388131
methyl (3R,4S)-6-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 988706
methyl 6-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-4-(4-chlorophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 3792507
N-[4-amino-2-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-5-yl]-4-methylbenzamide
CID 73329711

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-tert-butylphenyl)-5-cyano-6-oxo-1,3-diazinan-2-yl]sulfanyl]-N-(4-chlorophenyl)acetamide?
The IUPAC name of 2-[[4-(4-tert-butylphenyl)-5-cyano-6-oxo-1,3-diazinan-2-yl]sulfanyl]-N-(4-chlorophenyl)acetamide (CID 73220461) is 2-[[4-(4-tert-butylphenyl)-5-cyano-6-oxo-1,3-diazinan-2-yl]sulfanyl]-N-(4-chlorophenyl)acetamide.
What is the SMILES notation for 2-[[4-(4-tert-butylphenyl)-5-cyano-6-oxo-1,3-diazinan-2-yl]sulfanyl]-N-(4-chlorophenyl)acetamide?
The canonical SMILES for 2-[[4-(4-tert-butylphenyl)-5-cyano-6-oxo-1,3-diazinan-2-yl]sulfanyl]-N-(4-chlorophenyl)acetamide is CC(C)(C)c1ccc(C2NC(SCC(=O)Nc3ccc(Cl)cc3)NC(=O)C2C#N)cc1.
What is the InChIKey of 2-[[4-(4-tert-butylphenyl)-5-cyano-6-oxo-1,3-diazinan-2-yl]sulfanyl]-N-(4-chlorophenyl)acetamide?
The InChIKey is AVIKAMBIJSNQGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN4O2S/c1-23(2,3)15-6-4-14(5-7-15)20-18(12-25)21(30)28-22(27-20)31-13-19(29)26-17-10-8-16(24)9-11-17/h4-11,18,20,22,27H,13H2,1-3H3,(H,26,29)(H,28,30).
What are the key properties of 2-[[4-(4-tert-butylphenyl)-5-cyano-6-oxo-1,3-diazinan-2-yl]sulfanyl]-N-(4-chlorophenyl)acetamide?
2-[[4-(4-tert-butylphenyl)-5-cyano-6-oxo-1,3-diazinan-2-yl]sulfanyl]-N-(4-chlorophenyl)acetamide has a molecular weight of 457.00 g/mol, XLogP of 4.19, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-tert-butylphenyl)-5-cyano-6-oxo-1,3-diazinan-2-yl]sulfanyl]-N-(4-chlorophenyl)acetamide is sourced from PubChem (CID 73220461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).