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

C19H22ClN3O2S — CID 155883257

IUPACN-[[4-chloro-3-(4-oxo-6-thiophen-2-yl-1,3-diazinan-2-yl)phenyl]methyl]-2-methylpropanamide
SMILESCC(C)C(=O)NCc1ccc(Cl)c(C2NC(=O)CC(c3cccs3)N2)c1
InChIInChI=1S/C19H22ClN3O2S/c1-11(2)19(25)21-10-12-5-6-14(20)13(8-12)18-22-15(9-17(24)23-18)16-4-3-7-26-16/h3-8,11,15,18,22H,9-10H2,1-2H3,(H,21,25)(H,23,24)
InChIKeyCEJKEAGCWPVXNS-UHFFFAOYSA-N
MW391.92 g/mol
LogP3.52
Rot. Bonds5

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

N-[[4-chloro-3-(4-oxo-6-thiophen-2-yl-1,3-diazinan-2-yl)phenyl]methyl]-2-methylpropanamide (PubChem CID 155883257) 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-2-yl-1,3-diazinan-2-yl)phenyl]methyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[[4-chloro-3-(4-oxo-6-thiophen-2-yl-1,3-diazinan-2-yl)phenyl]methyl]-2-methylpropanamide
PubChem CID155883257
Molecular FormulaC19H22ClN3O2S
Molecular Weight391.92 g/mol
Exact Mass391.11
IUPAC NameN-[[4-chloro-3-(4-oxo-6-thiophen-2-yl-1,3-diazinan-2-yl)phenyl]methyl]-2-methylpropanamide
SMILESCC(C)C(=O)NCc1ccc(Cl)c(C2NC(=O)CC(c3cccs3)N2)c1
InChIInChI=1S/C19H22ClN3O2S/c1-11(2)19(25)21-10-12-5-6-14(20)13(8-12)18-22-15(9-17(24)23-18)16-4-3-7-26-16/h3-8,11,15,18,22H,9-10H2,1-2H3,(H,21,25)(H,23,24)
InChIKeyCEJKEAGCWPVXNS-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

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

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Related Compounds

US10710967, Example 22
CID 155883247
1-(2-chlorobenzyl)-5-(2-thienylmethylene)-2,4,6(1H,3H,5H)-pyrimidinetrione
CID 2187442
N5-(4-chlorobenzoyl)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridine-5-carboxamide
CID 2806309
US10710967, Example 42
CID 155883266
US10710967, Example 66
CID 155883290
US10710967, Example 67
CID 155883291
US10710967, Example 2
CID 155883229
US10710967, Example 3
CID 155883230
1-[2-(4-chlorophenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]-6-oxopiperidine-3-carboxamide
CID 24791162
N-[(4-chlorophenyl)-thiophen-3-ylmethyl]-1-propylpiperidine-4-carboxamide
CID 46942702
US10710967, Example 4
CID 155883231
US10710967, Example 11
CID 155883238

Frequently Asked Questions

What is the IUPAC name of N-[[4-chloro-3-(4-oxo-6-thiophen-2-yl-1,3-diazinan-2-yl)phenyl]methyl]-2-methylpropanamide?
The IUPAC name of N-[[4-chloro-3-(4-oxo-6-thiophen-2-yl-1,3-diazinan-2-yl)phenyl]methyl]-2-methylpropanamide (CID 155883257) is N-[[4-chloro-3-(4-oxo-6-thiophen-2-yl-1,3-diazinan-2-yl)phenyl]methyl]-2-methylpropanamide.
What is the SMILES notation for N-[[4-chloro-3-(4-oxo-6-thiophen-2-yl-1,3-diazinan-2-yl)phenyl]methyl]-2-methylpropanamide?
The canonical SMILES for N-[[4-chloro-3-(4-oxo-6-thiophen-2-yl-1,3-diazinan-2-yl)phenyl]methyl]-2-methylpropanamide is CC(C)C(=O)NCc1ccc(Cl)c(C2NC(=O)CC(c3cccs3)N2)c1.
What is the InChIKey of N-[[4-chloro-3-(4-oxo-6-thiophen-2-yl-1,3-diazinan-2-yl)phenyl]methyl]-2-methylpropanamide?
The InChIKey is CEJKEAGCWPVXNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN3O2S/c1-11(2)19(25)21-10-12-5-6-14(20)13(8-12)18-22-15(9-17(24)23-18)16-4-3-7-26-16/h3-8,11,15,18,22H,9-10H2,1-2H3,(H,21,25)(H,23,24).
What are the key properties of N-[[4-chloro-3-(4-oxo-6-thiophen-2-yl-1,3-diazinan-2-yl)phenyl]methyl]-2-methylpropanamide?
N-[[4-chloro-3-(4-oxo-6-thiophen-2-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-2-yl-1,3-diazinan-2-yl)phenyl]methyl]-2-methylpropanamide is sourced from PubChem (CID 155883257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).