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

C23H28FN3O2S — CID 74527022

IUPAC2-[2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1,3-diazinan-4-yl]-N-(4-phenylbutan-2-yl)acetamide
SMILESCC(CCc1ccccc1)NC(=O)CC1CC(=O)NC(SCc2ccc(F)cc2)N1
InChIInChI=1S/C23H28FN3O2S/c1-16(7-8-17-5-3-2-4-6-17)25-21(28)13-20-14-22(29)27-23(26-20)30-15-18-9-11-19(24)12-10-18/h2-6,9-12,16,20,23,26H,7-8,13-15H2,1H3,(H,25,28)(H,27,29)
InChIKeyFTADHKUMEYBVLM-UHFFFAOYSA-N
MW429.56 g/mol
LogP3.35
Rot. Bonds9

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

2-[2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1,3-diazinan-4-yl]-N-(4-phenylbutan-2-yl)acetamide (PubChem CID 74527022) has the molecular formula C23H28FN3O2S and a molecular weight of 429.56 g/mol. Its IUPAC name is 2-[2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1,3-diazinan-4-yl]-N-(4-phenylbutan-2-yl)acetamide.

Molecular Properties

Compound Name2-[2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1,3-diazinan-4-yl]-N-(4-phenylbutan-2-yl)acetamide
PubChem CID74527022
Molecular FormulaC23H28FN3O2S
Molecular Weight429.56 g/mol
Exact Mass429.19
IUPAC Name2-[2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1,3-diazinan-4-yl]-N-(4-phenylbutan-2-yl)acetamide
SMILESCC(CCc1ccccc1)NC(=O)CC1CC(=O)NC(SCc2ccc(F)cc2)N1
InChIInChI=1S/C23H28FN3O2S/c1-16(7-8-17-5-3-2-4-6-17)25-21(28)13-20-14-22(29)27-23(26-20)30-15-18-9-11-19(24)12-10-18/h2-6,9-12,16,20,23,26H,7-8,13-15H2,1H3,(H,25,28)(H,27,29)
InChIKeyFTADHKUMEYBVLM-UHFFFAOYSA-N
XLogP3.35
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.56
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[2-[Bis(4-fluorophenyl)methylsulfanyl]ethylamino]piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 142590728
5-(Dibutylsulfonio)-1-[2-(4-fluorophenyl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidinolate
CID 2919800
1-[2-(3-fluorophenyl)ethyl]-N-[3-(methylthio)propyl]-6-oxo-3-piperidinecarboxamide
CID 45203445
N~4~-{3-[(4-fluorobenzyl)thio]propyl}-N~1~,N~1~-dimethylpiperidine-1,4-dicarboxamide
CID 74233436
N-[1-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]piperidin-4-yl]-2,2-dimethylpropanamide
CID 155769425
1-[4-[2-[Bis(4-fluorophenyl)methylsulfanyl]ethylamino]piperidin-1-yl]-3,3-dimethylbutan-1-one
CID 155769429
N-[1-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]piperidin-4-yl]-3,3-dimethylbutanamide
CID 155769442
3-[(4-Oxo-6-phenyl-1,3-diazinan-2-yl)sulfanyl]piperidine-2,6-dione
CID 166594669
2-[bis(4-fluorophenyl)methylsulfanyl]-N-(1-propylpiperidin-1-ium-4-yl)acetamide
CID 9292935
2-[bis(4-fluorophenyl)methylsulfanyl]-N-(1-propylpiperidin-4-yl)acetamide
CID 9292936
3-(cyclohexylcarbamoylamino)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]propanamide
CID 24658811
6-[(4-fluorophenyl)methyl]-5-oxo-N-(4-phenylbutyl)thiomorpholine-3-carboxamide
CID 24675705

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1,3-diazinan-4-yl]-N-(4-phenylbutan-2-yl)acetamide?
The IUPAC name of 2-[2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1,3-diazinan-4-yl]-N-(4-phenylbutan-2-yl)acetamide (CID 74527022) is 2-[2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1,3-diazinan-4-yl]-N-(4-phenylbutan-2-yl)acetamide.
What is the SMILES notation for 2-[2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1,3-diazinan-4-yl]-N-(4-phenylbutan-2-yl)acetamide?
The canonical SMILES for 2-[2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1,3-diazinan-4-yl]-N-(4-phenylbutan-2-yl)acetamide is CC(CCc1ccccc1)NC(=O)CC1CC(=O)NC(SCc2ccc(F)cc2)N1.
What is the InChIKey of 2-[2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1,3-diazinan-4-yl]-N-(4-phenylbutan-2-yl)acetamide?
The InChIKey is FTADHKUMEYBVLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN3O2S/c1-16(7-8-17-5-3-2-4-6-17)25-21(28)13-20-14-22(29)27-23(26-20)30-15-18-9-11-19(24)12-10-18/h2-6,9-12,16,20,23,26H,7-8,13-15H2,1H3,(H,25,28)(H,27,29).
What are the key properties of 2-[2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1,3-diazinan-4-yl]-N-(4-phenylbutan-2-yl)acetamide?
2-[2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1,3-diazinan-4-yl]-N-(4-phenylbutan-2-yl)acetamide has a molecular weight of 429.56 g/mol, XLogP of 3.35, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1,3-diazinan-4-yl]-N-(4-phenylbutan-2-yl)acetamide is sourced from PubChem (CID 74527022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).