N-[(2-chlorophenyl)methyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1,3-diazinan-4-yl]acetamide

C20H21ClFN3O2S — CID 74527018

IUPACN-[(2-chlorophenyl)methyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1,3-diazinan-4-yl]acetamide
SMILESO=C(CC1CC(=O)NC(SCc2ccc(F)cc2)N1)NCc1ccccc1Cl
InChIInChI=1S/C20H21ClFN3O2S/c21-17-4-2-1-3-14(17)11-23-18(26)9-16-10-19(27)25-20(24-16)28-12-13-5-7-15(22)8-6-13/h1-8,16,20,24H,9-12H2,(H,23,26)(H,25,27)
InChIKeyHGGHNPDYQKPIMD-UHFFFAOYSA-N
MW421.93 g/mol
LogP3.18
Rot. Bonds7

About N-[(2-chlorophenyl)methyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1,3-diazinan-4-yl]acetamide

N-[(2-chlorophenyl)methyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1,3-diazinan-4-yl]acetamide (PubChem CID 74527018) has the molecular formula C20H21ClFN3O2S and a molecular weight of 421.93 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1,3-diazinan-4-yl]acetamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1,3-diazinan-4-yl]acetamide
PubChem CID74527018
Molecular FormulaC20H21ClFN3O2S
Molecular Weight421.93 g/mol
Exact Mass421.10
IUPAC NameN-[(2-chlorophenyl)methyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1,3-diazinan-4-yl]acetamide
SMILESO=C(CC1CC(=O)NC(SCc2ccc(F)cc2)N1)NCc1ccccc1Cl
InChIInChI=1S/C20H21ClFN3O2S/c21-17-4-2-1-3-14(17)11-23-18(26)9-16-10-19(27)25-20(24-16)28-12-13-5-7-15(22)8-6-13/h1-8,16,20,24H,9-12H2,(H,23,26)(H,25,27)
InChIKeyHGGHNPDYQKPIMD-UHFFFAOYSA-N
XLogP3.18
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.93
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[(2-fluorophenyl)methylsulfanyl]-6-oxo-1,3-diazinan-4-yl]-N-[(3-methoxyphenyl)methyl]acetamide
CID 74610983
2-[(4-ethyl-6-oxo-1,3-diazinan-2-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide
CID 78497102
N-benzyl-2-[2-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-4-yl]acetamide
CID 74611364
N-(3-acetamidophenyl)-2-[2-[(2-fluorophenyl)methylsulfanyl]-6-oxo-1,3-diazinan-4-yl]acetamide
CID 74610986
(2R)-N-[(2-chlorophenyl)methyl]-2-[(4-fluorophenyl)methylsulfanyl]propanamide
CID 41259137
2-[2-[(3-chlorophenyl)methylsulfanyl]-6-oxo-1,3-diazinan-4-yl]acetic acid
CID 74634748
[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 2-(4-fluorophenyl)acetate
CID 8613260
2-[2-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-4-yl]-N-[(3-methoxyphenyl)methyl]acetamide
CID 85465577
2-[2-[2-(methylamino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-4-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 85465528
2-[(2-chlorophenyl)methylamino]-N-[2-(4-fluorophenyl)ethyl]acetamide
CID 108997925
N-[(2-chlorophenyl)methyl]-2-(3-oxopiperazin-2-yl)acetamide
CID 54794658
N-[(2-chlorophenyl)methyl]-2-(1,1-dioxo-1,4-thiazinan-3-yl)acetamide
CID 80520515

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1,3-diazinan-4-yl]acetamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1,3-diazinan-4-yl]acetamide (CID 74527018) is N-[(2-chlorophenyl)methyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1,3-diazinan-4-yl]acetamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1,3-diazinan-4-yl]acetamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1,3-diazinan-4-yl]acetamide is O=C(CC1CC(=O)NC(SCc2ccc(F)cc2)N1)NCc1ccccc1Cl.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1,3-diazinan-4-yl]acetamide?
The InChIKey is HGGHNPDYQKPIMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClFN3O2S/c21-17-4-2-1-3-14(17)11-23-18(26)9-16-10-19(27)25-20(24-16)28-12-13-5-7-15(22)8-6-13/h1-8,16,20,24H,9-12H2,(H,23,26)(H,25,27).
What are the key properties of N-[(2-chlorophenyl)methyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1,3-diazinan-4-yl]acetamide?
N-[(2-chlorophenyl)methyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1,3-diazinan-4-yl]acetamide has a molecular weight of 421.93 g/mol, XLogP of 3.18, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1,3-diazinan-4-yl]acetamide is sourced from PubChem (CID 74527018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).