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

C21H23ClN4O2S — CID 155883229

IUPACN-[[4-chloro-3-(5-cyano-4-oxo-6-thiophen-3-yl-1,3-diazinan-2-yl)phenyl]methyl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)NCc1ccc(Cl)c(C2NC(=O)C(C#N)C(c3ccsc3)N2)c1
InChIInChI=1S/C21H23ClN4O2S/c1-21(2,3)20(28)24-10-12-4-5-16(22)14(8-12)18-25-17(13-6-7-29-11-13)15(9-23)19(27)26-18/h4-8,11,15,17-18,25H,10H2,1-3H3,(H,24,28)(H,26,27)
InChIKeyGBAYHCIWAZYFPC-UHFFFAOYSA-N
MW430.96 g/mol
LogP3.66
Rot. Bonds4

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

N-[[4-chloro-3-(5-cyano-4-oxo-6-thiophen-3-yl-1,3-diazinan-2-yl)phenyl]methyl]-2,2-dimethylpropanamide (PubChem CID 155883229) has the molecular formula C21H23ClN4O2S and a molecular weight of 430.96 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]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[[4-chloro-3-(5-cyano-4-oxo-6-thiophen-3-yl-1,3-diazinan-2-yl)phenyl]methyl]-2,2-dimethylpropanamide
PubChem CID155883229
Molecular FormulaC21H23ClN4O2S
Molecular Weight430.96 g/mol
Exact Mass430.12
IUPAC NameN-[[4-chloro-3-(5-cyano-4-oxo-6-thiophen-3-yl-1,3-diazinan-2-yl)phenyl]methyl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)NCc1ccc(Cl)c(C2NC(=O)C(C#N)C(c3ccsc3)N2)c1
InChIInChI=1S/C21H23ClN4O2S/c1-21(2,3)20(28)24-10-12-4-5-16(22)14(8-12)18-25-17(13-6-7-29-11-13)15(9-23)19(27)26-18/h4-8,11,15,17-18,25H,10H2,1-3H3,(H,24,28)(H,26,27)
InChIKeyGBAYHCIWAZYFPC-UHFFFAOYSA-N
XLogP3.66
TPSA94.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.96
LogP ≤ 53.66
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]-2,2-dimethylpropanamide?
The IUPAC name of N-[[4-chloro-3-(5-cyano-4-oxo-6-thiophen-3-yl-1,3-diazinan-2-yl)phenyl]methyl]-2,2-dimethylpropanamide (CID 155883229) is N-[[4-chloro-3-(5-cyano-4-oxo-6-thiophen-3-yl-1,3-diazinan-2-yl)phenyl]methyl]-2,2-dimethylpropanamide.
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]-2,2-dimethylpropanamide?
The canonical SMILES for N-[[4-chloro-3-(5-cyano-4-oxo-6-thiophen-3-yl-1,3-diazinan-2-yl)phenyl]methyl]-2,2-dimethylpropanamide is CC(C)(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]-2,2-dimethylpropanamide?
The InChIKey is GBAYHCIWAZYFPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O2S/c1-21(2,3)20(28)24-10-12-4-5-16(22)14(8-12)18-25-17(13-6-7-29-11-13)15(9-23)19(27)26-18/h4-8,11,15,17-18,25H,10H2,1-3H3,(H,24,28)(H,26,27).
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]-2,2-dimethylpropanamide?
N-[[4-chloro-3-(5-cyano-4-oxo-6-thiophen-3-yl-1,3-diazinan-2-yl)phenyl]methyl]-2,2-dimethylpropanamide has a molecular weight of 430.96 g/mol, XLogP of 3.66, 4 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]-2,2-dimethylpropanamide is sourced from PubChem (CID 155883229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).