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

C20H24ClN3O3S — CID 155883238

IUPACN-[[4-chloro-3-(4-oxo-6-thiophen-3-yl-1,3-diazinan-2-yl)phenyl]methyl]-2-methoxy-2-methylpropanamide
SMILESCOC(C)(C)C(=O)NCc1ccc(Cl)c(C2NC(=O)CC(c3ccsc3)N2)c1
InChIInChI=1S/C20H24ClN3O3S/c1-20(2,27-3)19(26)22-10-12-4-5-15(21)14(8-12)18-23-16(9-17(25)24-18)13-6-7-28-11-13/h4-8,11,16,18,23H,9-10H2,1-3H3,(H,22,26)(H,24,25)
InChIKeyRGCCUTNSDBMWAY-UHFFFAOYSA-N
MW421.95 g/mol
LogP3.29
Rot. Bonds6

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

N-[[4-chloro-3-(4-oxo-6-thiophen-3-yl-1,3-diazinan-2-yl)phenyl]methyl]-2-methoxy-2-methylpropanamide (PubChem CID 155883238) has the molecular formula C20H24ClN3O3S and a molecular weight of 421.95 g/mol. Its IUPAC name is N-[[4-chloro-3-(4-oxo-6-thiophen-3-yl-1,3-diazinan-2-yl)phenyl]methyl]-2-methoxy-2-methylpropanamide.

Molecular Properties

Compound NameN-[[4-chloro-3-(4-oxo-6-thiophen-3-yl-1,3-diazinan-2-yl)phenyl]methyl]-2-methoxy-2-methylpropanamide
PubChem CID155883238
Molecular FormulaC20H24ClN3O3S
Molecular Weight421.95 g/mol
Exact Mass421.12
IUPAC NameN-[[4-chloro-3-(4-oxo-6-thiophen-3-yl-1,3-diazinan-2-yl)phenyl]methyl]-2-methoxy-2-methylpropanamide
SMILESCOC(C)(C)C(=O)NCc1ccc(Cl)c(C2NC(=O)CC(c3ccsc3)N2)c1
InChIInChI=1S/C20H24ClN3O3S/c1-20(2,27-3)19(26)22-10-12-4-5-15(21)14(8-12)18-23-16(9-17(25)24-18)13-6-7-28-11-13/h4-8,11,16,18,23H,9-10H2,1-3H3,(H,22,26)(H,24,25)
InChIKeyRGCCUTNSDBMWAY-UHFFFAOYSA-N
XLogP3.29
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.95
LogP ≤ 53.29
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-(4-oxo-6-thiophen-3-yl-1,3-diazinan-2-yl)phenyl]methyl]-2-methoxy-2-methylpropanamide?
The IUPAC name of N-[[4-chloro-3-(4-oxo-6-thiophen-3-yl-1,3-diazinan-2-yl)phenyl]methyl]-2-methoxy-2-methylpropanamide (CID 155883238) is N-[[4-chloro-3-(4-oxo-6-thiophen-3-yl-1,3-diazinan-2-yl)phenyl]methyl]-2-methoxy-2-methylpropanamide.
What is the SMILES notation for N-[[4-chloro-3-(4-oxo-6-thiophen-3-yl-1,3-diazinan-2-yl)phenyl]methyl]-2-methoxy-2-methylpropanamide?
The canonical SMILES for N-[[4-chloro-3-(4-oxo-6-thiophen-3-yl-1,3-diazinan-2-yl)phenyl]methyl]-2-methoxy-2-methylpropanamide is COC(C)(C)C(=O)NCc1ccc(Cl)c(C2NC(=O)CC(c3ccsc3)N2)c1.
What is the InChIKey of N-[[4-chloro-3-(4-oxo-6-thiophen-3-yl-1,3-diazinan-2-yl)phenyl]methyl]-2-methoxy-2-methylpropanamide?
The InChIKey is RGCCUTNSDBMWAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN3O3S/c1-20(2,27-3)19(26)22-10-12-4-5-15(21)14(8-12)18-23-16(9-17(25)24-18)13-6-7-28-11-13/h4-8,11,16,18,23H,9-10H2,1-3H3,(H,22,26)(H,24,25).
What are the key properties of N-[[4-chloro-3-(4-oxo-6-thiophen-3-yl-1,3-diazinan-2-yl)phenyl]methyl]-2-methoxy-2-methylpropanamide?
N-[[4-chloro-3-(4-oxo-6-thiophen-3-yl-1,3-diazinan-2-yl)phenyl]methyl]-2-methoxy-2-methylpropanamide has a molecular weight of 421.95 g/mol, XLogP of 3.29, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-chloro-3-(4-oxo-6-thiophen-3-yl-1,3-diazinan-2-yl)phenyl]methyl]-2-methoxy-2-methylpropanamide is sourced from PubChem (CID 155883238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).