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

C19H21ClFN3O2S — CID 155883291

IUPACN-[[4-chloro-3-(5-fluoro-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(F)C(c3ccsc3)N2)c1
InChIInChI=1S/C19H21ClFN3O2S/c1-10(2)18(25)22-8-11-3-4-14(20)13(7-11)17-23-16(12-5-6-27-9-12)15(21)19(26)24-17/h3-7,9-10,15-17,23H,8H2,1-2H3,(H,22,25)(H,24,26)
InChIKeyJUDYVCUPNILKQZ-UHFFFAOYSA-N
MW409.91 g/mol
LogP3.47
Rot. Bonds5

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

N-[[4-chloro-3-(5-fluoro-4-oxo-6-thiophen-3-yl-1,3-diazinan-2-yl)phenyl]methyl]-2-methylpropanamide (PubChem CID 155883291) has the molecular formula C19H21ClFN3O2S and a molecular weight of 409.91 g/mol. Its IUPAC name is N-[[4-chloro-3-(5-fluoro-4-oxo-6-thiophen-3-yl-1,3-diazinan-2-yl)phenyl]methyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[[4-chloro-3-(5-fluoro-4-oxo-6-thiophen-3-yl-1,3-diazinan-2-yl)phenyl]methyl]-2-methylpropanamide
PubChem CID155883291
Molecular FormulaC19H21ClFN3O2S
Molecular Weight409.91 g/mol
Exact Mass409.10
IUPAC NameN-[[4-chloro-3-(5-fluoro-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(F)C(c3ccsc3)N2)c1
InChIInChI=1S/C19H21ClFN3O2S/c1-10(2)18(25)22-8-11-3-4-14(20)13(7-11)17-23-16(12-5-6-27-9-12)15(21)19(26)24-17/h3-7,9-10,15-17,23H,8H2,1-2H3,(H,22,25)(H,24,26)
InChIKeyJUDYVCUPNILKQZ-UHFFFAOYSA-N
XLogP3.47
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.91
LogP ≤ 53.47
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-(5-fluoro-4-oxo-6-thiophen-3-yl-1,3-diazinan-2-yl)phenyl]methyl]-2-methylpropanamide?
The IUPAC name of N-[[4-chloro-3-(5-fluoro-4-oxo-6-thiophen-3-yl-1,3-diazinan-2-yl)phenyl]methyl]-2-methylpropanamide (CID 155883291) is N-[[4-chloro-3-(5-fluoro-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-fluoro-4-oxo-6-thiophen-3-yl-1,3-diazinan-2-yl)phenyl]methyl]-2-methylpropanamide?
The canonical SMILES for N-[[4-chloro-3-(5-fluoro-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(F)C(c3ccsc3)N2)c1.
What is the InChIKey of N-[[4-chloro-3-(5-fluoro-4-oxo-6-thiophen-3-yl-1,3-diazinan-2-yl)phenyl]methyl]-2-methylpropanamide?
The InChIKey is JUDYVCUPNILKQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClFN3O2S/c1-10(2)18(25)22-8-11-3-4-14(20)13(7-11)17-23-16(12-5-6-27-9-12)15(21)19(26)24-17/h3-7,9-10,15-17,23H,8H2,1-2H3,(H,22,25)(H,24,26).
What are the key properties of N-[[4-chloro-3-(5-fluoro-4-oxo-6-thiophen-3-yl-1,3-diazinan-2-yl)phenyl]methyl]-2-methylpropanamide?
N-[[4-chloro-3-(5-fluoro-4-oxo-6-thiophen-3-yl-1,3-diazinan-2-yl)phenyl]methyl]-2-methylpropanamide has a molecular weight of 409.91 g/mol, XLogP of 3.47, 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-(5-fluoro-4-oxo-6-thiophen-3-yl-1,3-diazinan-2-yl)phenyl]methyl]-2-methylpropanamide is sourced from PubChem (CID 155883291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).