N-[2-(diethylamino)ethyl]-2-[6-ethyl-3-[(4-fluorophenyl)methylsulfanyl]-5-oxo-1,2,4-triazin-2-yl]-N-[[4-(2-methylpropyl)phenyl]methyl]acetamide

C31H42FN5O2S — CID 143241912

IUPACN-[2-(diethylamino)ethyl]-2-[6-ethyl-3-[(4-fluorophenyl)methylsulfanyl]-5-oxo-1,2,4-triazin-2-yl]-N-[[4-(2-methylpropyl)phenyl]methyl]acetamide
SMILESCCc1nn(CC(=O)N(CCN(CC)CC)Cc2ccc(CC(C)C)cc2)c(SCc2ccc(F)cc2)nc1=O
InChIInChI=1S/C31H42FN5O2S/c1-6-28-30(39)33-31(40-22-26-13-15-27(32)16-14-26)37(34-28)21-29(38)36(18-17-35(7-2)8-3)20-25-11-9-24(10-12-25)19-23(4)5/h9-16,23H,6-8,17-22H2,1-5H3
InChIKeyABXQRODKKOKWDD-UHFFFAOYSA-N
MW567.78 g/mol
LogP5.20
Rot. Bonds15

About N-[2-(diethylamino)ethyl]-2-[6-ethyl-3-[(4-fluorophenyl)methylsulfanyl]-5-oxo-1,2,4-triazin-2-yl]-N-[[4-(2-methylpropyl)phenyl]methyl]acetamide

N-[2-(diethylamino)ethyl]-2-[6-ethyl-3-[(4-fluorophenyl)methylsulfanyl]-5-oxo-1,2,4-triazin-2-yl]-N-[[4-(2-methylpropyl)phenyl]methyl]acetamide (PubChem CID 143241912) has the molecular formula C31H42FN5O2S and a molecular weight of 567.78 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-2-[6-ethyl-3-[(4-fluorophenyl)methylsulfanyl]-5-oxo-1,2,4-triazin-2-yl]-N-[[4-(2-methylpropyl)phenyl]methyl]acetamide.

Molecular Properties

Compound NameN-[2-(diethylamino)ethyl]-2-[6-ethyl-3-[(4-fluorophenyl)methylsulfanyl]-5-oxo-1,2,4-triazin-2-yl]-N-[[4-(2-methylpropyl)phenyl]methyl]acetamide
PubChem CID143241912
Molecular FormulaC31H42FN5O2S
Molecular Weight567.78 g/mol
Exact Mass567.30
IUPAC NameN-[2-(diethylamino)ethyl]-2-[6-ethyl-3-[(4-fluorophenyl)methylsulfanyl]-5-oxo-1,2,4-triazin-2-yl]-N-[[4-(2-methylpropyl)phenyl]methyl]acetamide
SMILESCCc1nn(CC(=O)N(CCN(CC)CC)Cc2ccc(CC(C)C)cc2)c(SCc2ccc(F)cc2)nc1=O
InChIInChI=1S/C31H42FN5O2S/c1-6-28-30(39)33-31(40-22-26-13-15-27(32)16-14-26)37(34-28)21-29(38)36(18-17-35(7-2)8-3)20-25-11-9-24(10-12-25)19-23(4)5/h9-16,23H,6-8,17-22H2,1-5H3
InChIKeyABXQRODKKOKWDD-UHFFFAOYSA-N
XLogP5.20
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.78
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze N-[2-(diethylamino)ethyl]-2-[6-ethyl-3-[(4-fluorophenyl)methylsulfanyl]-5-oxo-1,2,4-triazin-2-yl]-N-[[4-(2-methylpropyl)phenyl]methyl]acetamide with MolForge

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Related Compounds

2-[3-[(4-chlorophenyl)methylsulfanyl]-6-ethyl-5-oxo-1,2,4-triazin-2-yl]-N-[2-(diethylamino)ethyl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
CID 143241857
N-[2-(diethylamino)ethyl]-2-[3-[(2,4-difluorophenyl)methylsulfanyl]-6-ethyl-5-oxo-1,2,4-triazin-2-yl]-N-[[4-[4-(1,1-difluoroprop-2-enyl)phenyl]phenyl]methyl]acetamide
CID 143241862
2-[5-bromo-2-[(4-fluorophenyl)methylsulfanyl]-4-oxopyrimidin-1-yl]-N-[2-(diethylamino)ethyl]-N-[[4-[4-(fluoromethyl)phenyl]phenyl]methyl]acetamide
CID 71046428
2-[5-chloro-2-[(4-fluorophenyl)methylsulfanyl]-4-oxopyrimidin-1-yl]-N-[[4-(4-chlorophenyl)phenyl]methyl]-N-[2-(diethylamino)ethyl]acetamide
CID 10189403
N-[[4-(4-chlorophenyl)phenyl]methyl]-N-[2-(diethylamino)ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-(2-hydroxyethyl)-4-oxopyrimidin-1-yl]acetamide
CID 10211505
N-[2-(diethylamino)ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-(iodomethyl)-4-oxopyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
CID 89345752
N-[2-(diethylamino)ethyl]-N-[[2-[4-(fluoromethyl)phenyl]pyrimidin-5-yl]methyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-methyl-4-oxopyrimidin-1-yl]acetamide
CID 70948456
N-[1-(dimethylamino)piperidin-4-yl]-2-[6-ethyl-3-[(4-fluorophenyl)methylsulfanyl]-5-oxo-1,2,4-triazin-2-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
CID 143241919
2-[6-ethyl-5-oxo-3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazin-2-yl]acetic acid
CID 143241935
N-[[4-(4-chlorophenyl)phenyl]methyl]-N-[2-(diethylamino)ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]acetamide
CID 23395801
N-[2-(diethylamino)ethyl]-2-[5,5,6,6,7,7-hexadeuterio-2-[(4-fluorophenyl)methylsulfanyl]-4-oxocyclopenta[d]pyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
CID 54760223
N-[2-(diethylamino)ethyl]-N-[[4-[4-(difluoromethoxy)phenyl]phenyl]methyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]acetamide
CID 23395771

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-2-[6-ethyl-3-[(4-fluorophenyl)methylsulfanyl]-5-oxo-1,2,4-triazin-2-yl]-N-[[4-(2-methylpropyl)phenyl]methyl]acetamide?
The IUPAC name of N-[2-(diethylamino)ethyl]-2-[6-ethyl-3-[(4-fluorophenyl)methylsulfanyl]-5-oxo-1,2,4-triazin-2-yl]-N-[[4-(2-methylpropyl)phenyl]methyl]acetamide (CID 143241912) is N-[2-(diethylamino)ethyl]-2-[6-ethyl-3-[(4-fluorophenyl)methylsulfanyl]-5-oxo-1,2,4-triazin-2-yl]-N-[[4-(2-methylpropyl)phenyl]methyl]acetamide.
What is the SMILES notation for N-[2-(diethylamino)ethyl]-2-[6-ethyl-3-[(4-fluorophenyl)methylsulfanyl]-5-oxo-1,2,4-triazin-2-yl]-N-[[4-(2-methylpropyl)phenyl]methyl]acetamide?
The canonical SMILES for N-[2-(diethylamino)ethyl]-2-[6-ethyl-3-[(4-fluorophenyl)methylsulfanyl]-5-oxo-1,2,4-triazin-2-yl]-N-[[4-(2-methylpropyl)phenyl]methyl]acetamide is CCc1nn(CC(=O)N(CCN(CC)CC)Cc2ccc(CC(C)C)cc2)c(SCc2ccc(F)cc2)nc1=O.
What is the InChIKey of N-[2-(diethylamino)ethyl]-2-[6-ethyl-3-[(4-fluorophenyl)methylsulfanyl]-5-oxo-1,2,4-triazin-2-yl]-N-[[4-(2-methylpropyl)phenyl]methyl]acetamide?
The InChIKey is ABXQRODKKOKWDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42FN5O2S/c1-6-28-30(39)33-31(40-22-26-13-15-27(32)16-14-26)37(34-28)21-29(38)36(18-17-35(7-2)8-3)20-25-11-9-24(10-12-25)19-23(4)5/h9-16,23H,6-8,17-22H2,1-5H3.
What are the key properties of N-[2-(diethylamino)ethyl]-2-[6-ethyl-3-[(4-fluorophenyl)methylsulfanyl]-5-oxo-1,2,4-triazin-2-yl]-N-[[4-(2-methylpropyl)phenyl]methyl]acetamide?
N-[2-(diethylamino)ethyl]-2-[6-ethyl-3-[(4-fluorophenyl)methylsulfanyl]-5-oxo-1,2,4-triazin-2-yl]-N-[[4-(2-methylpropyl)phenyl]methyl]acetamide has a molecular weight of 567.78 g/mol, XLogP of 5.20, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diethylamino)ethyl]-2-[6-ethyl-3-[(4-fluorophenyl)methylsulfanyl]-5-oxo-1,2,4-triazin-2-yl]-N-[[4-(2-methylpropyl)phenyl]methyl]acetamide is sourced from PubChem (CID 143241912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).