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

C19H22ClN3O2S — CID 155883231

IUPACN-[[4-chloro-3-(4-oxo-6-thiophen-3-yl-1,3-diazinan-2-yl)phenyl]methyl]-2-methylpropanamide
SMILESCC(C)C(=O)NCc1ccc(Cl)c(C2NC(=O)CC(c3ccsc3)N2)c1
InChIInChI=1S/C19H22ClN3O2S/c1-11(2)19(25)21-9-12-3-4-15(20)14(7-12)18-22-16(8-17(24)23-18)13-5-6-26-10-13/h3-7,10-11,16,18,22H,8-9H2,1-2H3,(H,21,25)(H,23,24)
InChIKeyOOFJLKRIBVYGPX-UHFFFAOYSA-N
MW391.92 g/mol
LogP3.52
Rot. Bonds5

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

N-[[4-chloro-3-(4-oxo-6-thiophen-3-yl-1,3-diazinan-2-yl)phenyl]methyl]-2-methylpropanamide (PubChem CID 155883231) has the molecular formula C19H22ClN3O2S and a molecular weight of 391.92 g/mol. Its IUPAC name is N-[[4-chloro-3-(4-oxo-6-thiophen-3-yl-1,3-diazinan-2-yl)phenyl]methyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[[4-chloro-3-(4-oxo-6-thiophen-3-yl-1,3-diazinan-2-yl)phenyl]methyl]-2-methylpropanamide
PubChem CID155883231
Molecular FormulaC19H22ClN3O2S
Molecular Weight391.92 g/mol
Exact Mass391.11
IUPAC NameN-[[4-chloro-3-(4-oxo-6-thiophen-3-yl-1,3-diazinan-2-yl)phenyl]methyl]-2-methylpropanamide
SMILESCC(C)C(=O)NCc1ccc(Cl)c(C2NC(=O)CC(c3ccsc3)N2)c1
InChIInChI=1S/C19H22ClN3O2S/c1-11(2)19(25)21-9-12-3-4-15(20)14(7-12)18-22-16(8-17(24)23-18)13-5-6-26-10-13/h3-7,10-11,16,18,22H,8-9H2,1-2H3,(H,21,25)(H,23,24)
InChIKeyOOFJLKRIBVYGPX-UHFFFAOYSA-N
XLogP3.52
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.92
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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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-methylpropanamide?
The IUPAC name of N-[[4-chloro-3-(4-oxo-6-thiophen-3-yl-1,3-diazinan-2-yl)phenyl]methyl]-2-methylpropanamide (CID 155883231) is N-[[4-chloro-3-(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-(4-oxo-6-thiophen-3-yl-1,3-diazinan-2-yl)phenyl]methyl]-2-methylpropanamide?
The canonical SMILES for N-[[4-chloro-3-(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)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-methylpropanamide?
The InChIKey is OOFJLKRIBVYGPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN3O2S/c1-11(2)19(25)21-9-12-3-4-15(20)14(7-12)18-22-16(8-17(24)23-18)13-5-6-26-10-13/h3-7,10-11,16,18,22H,8-9H2,1-2H3,(H,21,25)(H,23,24).
What are the key properties of N-[[4-chloro-3-(4-oxo-6-thiophen-3-yl-1,3-diazinan-2-yl)phenyl]methyl]-2-methylpropanamide?
N-[[4-chloro-3-(4-oxo-6-thiophen-3-yl-1,3-diazinan-2-yl)phenyl]methyl]-2-methylpropanamide has a molecular weight of 391.92 g/mol, XLogP of 3.52, 5 rotatable bonds, 3 hydrogen bond donors, and 4 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-methylpropanamide is sourced from PubChem (CID 155883231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).