N-[[4-chloro-3-(5-cyano-4-oxo-6-thiophen-3-yl-1,3-diazinan-2-yl)phenyl]methyl]-2-methylpropanamide

C20H21ClN4O2S — CID 155883230

IUPACN-[[4-chloro-3-(5-cyano-4-oxo-6-thiophen-3-yl-1,3-diazinan-2-yl)phenyl]methyl]-2-methylpropanamide
SMILESCC(C)C(=O)NCc1ccc(Cl)c(C2NC(=O)C(C#N)C(c3ccsc3)N2)c1
InChIInChI=1S/C20H21ClN4O2S/c1-11(2)19(26)23-9-12-3-4-16(21)14(7-12)18-24-17(13-5-6-28-10-13)15(8-22)20(27)25-18/h3-7,10-11,15,17-18,24H,9H2,1-2H3,(H,23,26)(H,25,27)
InChIKeyXTSOGSCGTNTIBT-UHFFFAOYSA-N
MW416.93 g/mol
LogP3.27
Rot. Bonds5

About N-[[4-chloro-3-(5-cyano-4-oxo-6-thiophen-3-yl-1,3-diazinan-2-yl)phenyl]methyl]-2-methylpropanamide

N-[[4-chloro-3-(5-cyano-4-oxo-6-thiophen-3-yl-1,3-diazinan-2-yl)phenyl]methyl]-2-methylpropanamide (PubChem CID 155883230) has the molecular formula C20H21ClN4O2S and a molecular weight of 416.93 g/mol. Its IUPAC name is N-[[4-chloro-3-(5-cyano-4-oxo-6-thiophen-3-yl-1,3-diazinan-2-yl)phenyl]methyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[[4-chloro-3-(5-cyano-4-oxo-6-thiophen-3-yl-1,3-diazinan-2-yl)phenyl]methyl]-2-methylpropanamide
PubChem CID155883230
Molecular FormulaC20H21ClN4O2S
Molecular Weight416.93 g/mol
Exact Mass416.11
IUPAC NameN-[[4-chloro-3-(5-cyano-4-oxo-6-thiophen-3-yl-1,3-diazinan-2-yl)phenyl]methyl]-2-methylpropanamide
SMILESCC(C)C(=O)NCc1ccc(Cl)c(C2NC(=O)C(C#N)C(c3ccsc3)N2)c1
InChIInChI=1S/C20H21ClN4O2S/c1-11(2)19(26)23-9-12-3-4-16(21)14(7-12)18-24-17(13-5-6-28-10-13)15(8-22)20(27)25-18/h3-7,10-11,15,17-18,24H,9H2,1-2H3,(H,23,26)(H,25,27)
InChIKeyXTSOGSCGTNTIBT-UHFFFAOYSA-N
XLogP3.27
TPSA94.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.93
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[4-chloro-3-(5-cyano-4-oxo-6-thiophen-3-yl-1,3-diazinan-2-yl)phenyl]methyl]-2-methylpropanamide?
The IUPAC name of N-[[4-chloro-3-(5-cyano-4-oxo-6-thiophen-3-yl-1,3-diazinan-2-yl)phenyl]methyl]-2-methylpropanamide (CID 155883230) is N-[[4-chloro-3-(5-cyano-4-oxo-6-thiophen-3-yl-1,3-diazinan-2-yl)phenyl]methyl]-2-methylpropanamide.
What is the SMILES notation for N-[[4-chloro-3-(5-cyano-4-oxo-6-thiophen-3-yl-1,3-diazinan-2-yl)phenyl]methyl]-2-methylpropanamide?
The canonical SMILES for N-[[4-chloro-3-(5-cyano-4-oxo-6-thiophen-3-yl-1,3-diazinan-2-yl)phenyl]methyl]-2-methylpropanamide is CC(C)C(=O)NCc1ccc(Cl)c(C2NC(=O)C(C#N)C(c3ccsc3)N2)c1.
What is the InChIKey of N-[[4-chloro-3-(5-cyano-4-oxo-6-thiophen-3-yl-1,3-diazinan-2-yl)phenyl]methyl]-2-methylpropanamide?
The InChIKey is XTSOGSCGTNTIBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O2S/c1-11(2)19(26)23-9-12-3-4-16(21)14(7-12)18-24-17(13-5-6-28-10-13)15(8-22)20(27)25-18/h3-7,10-11,15,17-18,24H,9H2,1-2H3,(H,23,26)(H,25,27).
What are the key properties of N-[[4-chloro-3-(5-cyano-4-oxo-6-thiophen-3-yl-1,3-diazinan-2-yl)phenyl]methyl]-2-methylpropanamide?
N-[[4-chloro-3-(5-cyano-4-oxo-6-thiophen-3-yl-1,3-diazinan-2-yl)phenyl]methyl]-2-methylpropanamide has a molecular weight of 416.93 g/mol, XLogP of 3.27, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-chloro-3-(5-cyano-4-oxo-6-thiophen-3-yl-1,3-diazinan-2-yl)phenyl]methyl]-2-methylpropanamide is sourced from PubChem (CID 155883230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).