N-[(3-methoxyphenyl)methyl]-2-[6-oxo-2-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanyl-1,3-diazinan-4-yl]acetamide

C23H25F3N4O5S — CID 74912583

IUPACN-[(3-methoxyphenyl)methyl]-2-[6-oxo-2-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanyl-1,3-diazinan-4-yl]acetamide
SMILESCOc1cccc(CNC(=O)CC2CC(=O)NC(SCC(=O)Nc3ccc(OC(F)(F)F)cc3)N2)c1
InChIInChI=1S/C23H25F3N4O5S/c1-34-18-4-2-3-14(9-18)12-27-19(31)10-16-11-20(32)30-22(29-16)36-13-21(33)28-15-5-7-17(8-6-15)35-23(24,25)26/h2-9,16,22,29H,10-13H2,1H3,(H,27,31)(H,28,33)(H,30,32)
InChIKeyNIKVUZAYMZBQMW-UHFFFAOYSA-N
MW526.54 g/mol
LogP2.73
Rot. Bonds10

About N-[(3-methoxyphenyl)methyl]-2-[6-oxo-2-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanyl-1,3-diazinan-4-yl]acetamide

N-[(3-methoxyphenyl)methyl]-2-[6-oxo-2-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanyl-1,3-diazinan-4-yl]acetamide (PubChem CID 74912583) has the molecular formula C23H25F3N4O5S and a molecular weight of 526.54 g/mol. Its IUPAC name is N-[(3-methoxyphenyl)methyl]-2-[6-oxo-2-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanyl-1,3-diazinan-4-yl]acetamide.

Molecular Properties

Compound NameN-[(3-methoxyphenyl)methyl]-2-[6-oxo-2-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanyl-1,3-diazinan-4-yl]acetamide
PubChem CID74912583
Molecular FormulaC23H25F3N4O5S
Molecular Weight526.54 g/mol
Exact Mass526.15
IUPAC NameN-[(3-methoxyphenyl)methyl]-2-[6-oxo-2-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanyl-1,3-diazinan-4-yl]acetamide
SMILESCOc1cccc(CNC(=O)CC2CC(=O)NC(SCC(=O)Nc3ccc(OC(F)(F)F)cc3)N2)c1
InChIInChI=1S/C23H25F3N4O5S/c1-34-18-4-2-3-14(9-18)12-27-19(31)10-16-11-20(32)30-22(29-16)36-13-21(33)28-15-5-7-17(8-6-15)35-23(24,25)26/h2-9,16,22,29H,10-13H2,1H3,(H,27,31)(H,28,33)(H,30,32)
InChIKeyNIKVUZAYMZBQMW-UHFFFAOYSA-N
XLogP2.73
TPSA117.79 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.54
LogP ≤ 52.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

2-[2-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-4-yl]-N-[(3-methoxyphenyl)methyl]acetamide
CID 85465573
2-[2-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-4-yl]-N-[(3-methoxyphenyl)methyl]acetamide
CID 85465577
N-[(3-methoxyphenyl)methyl]-2-[2-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-4-yl]acetamide
CID 85465566
2-[2-[(2-fluorophenyl)methylsulfanyl]-6-oxo-1,3-diazinan-4-yl]-N-[(3-methoxyphenyl)methyl]acetamide
CID 74610983
2-[2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-4-yl]-N-prop-2-enylacetamide
CID 85465370
2-[2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1,3-diazinan-4-yl]-N-(3-methoxyphenyl)acetamide
CID 74527023
N-cyclopentyl-2-[2-[(3-methoxyphenyl)methylsulfanyl]-6-oxo-1,3-diazinan-4-yl]acetamide
CID 74610883
N-[(4-methoxyphenyl)methyl]-2-[(4-methyl-6-oxo-1,3-diazinan-2-yl)sulfanyl]acetamide
CID 78365672
2-[2-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-4-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 85465503
2-[(4-ethyl-6-oxo-1,3-diazinan-2-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide
CID 78497102
2-[[1-(4-methylphenyl)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 78262376
2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-[[3-(trifluoromethoxy)phenyl]methyl]acetamide
CID 74246446

Frequently Asked Questions

What is the IUPAC name of N-[(3-methoxyphenyl)methyl]-2-[6-oxo-2-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanyl-1,3-diazinan-4-yl]acetamide?
The IUPAC name of N-[(3-methoxyphenyl)methyl]-2-[6-oxo-2-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanyl-1,3-diazinan-4-yl]acetamide (CID 74912583) is N-[(3-methoxyphenyl)methyl]-2-[6-oxo-2-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanyl-1,3-diazinan-4-yl]acetamide.
What is the SMILES notation for N-[(3-methoxyphenyl)methyl]-2-[6-oxo-2-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanyl-1,3-diazinan-4-yl]acetamide?
The canonical SMILES for N-[(3-methoxyphenyl)methyl]-2-[6-oxo-2-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanyl-1,3-diazinan-4-yl]acetamide is COc1cccc(CNC(=O)CC2CC(=O)NC(SCC(=O)Nc3ccc(OC(F)(F)F)cc3)N2)c1.
What is the InChIKey of N-[(3-methoxyphenyl)methyl]-2-[6-oxo-2-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanyl-1,3-diazinan-4-yl]acetamide?
The InChIKey is NIKVUZAYMZBQMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N4O5S/c1-34-18-4-2-3-14(9-18)12-27-19(31)10-16-11-20(32)30-22(29-16)36-13-21(33)28-15-5-7-17(8-6-15)35-23(24,25)26/h2-9,16,22,29H,10-13H2,1H3,(H,27,31)(H,28,33)(H,30,32).
What are the key properties of N-[(3-methoxyphenyl)methyl]-2-[6-oxo-2-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanyl-1,3-diazinan-4-yl]acetamide?
N-[(3-methoxyphenyl)methyl]-2-[6-oxo-2-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanyl-1,3-diazinan-4-yl]acetamide has a molecular weight of 526.54 g/mol, XLogP of 2.73, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methoxyphenyl)methyl]-2-[6-oxo-2-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanyl-1,3-diazinan-4-yl]acetamide is sourced from PubChem (CID 74912583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).