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

C21H23FN4O3S — CID 74610986

IUPACN-(3-acetamidophenyl)-2-[2-[(2-fluorophenyl)methylsulfanyl]-6-oxo-1,3-diazinan-4-yl]acetamide
SMILESCC(=O)Nc1cccc(NC(=O)CC2CC(=O)NC(SCc3ccccc3F)N2)c1
InChIInChI=1S/C21H23FN4O3S/c1-13(27)23-15-6-4-7-16(9-15)24-19(28)10-17-11-20(29)26-21(25-17)30-12-14-5-2-3-8-18(14)22/h2-9,17,21,25H,10-12H2,1H3,(H,23,27)(H,24,28)(H,26,29)
InChIKeyQJZMLCBIRUJECQ-UHFFFAOYSA-N
MW430.51 g/mol
LogP2.81
Rot. Bonds7

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

N-(3-acetamidophenyl)-2-[2-[(2-fluorophenyl)methylsulfanyl]-6-oxo-1,3-diazinan-4-yl]acetamide (PubChem CID 74610986) has the molecular formula C21H23FN4O3S and a molecular weight of 430.51 g/mol. Its IUPAC name is N-(3-acetamidophenyl)-2-[2-[(2-fluorophenyl)methylsulfanyl]-6-oxo-1,3-diazinan-4-yl]acetamide.

Molecular Properties

Compound NameN-(3-acetamidophenyl)-2-[2-[(2-fluorophenyl)methylsulfanyl]-6-oxo-1,3-diazinan-4-yl]acetamide
PubChem CID74610986
Molecular FormulaC21H23FN4O3S
Molecular Weight430.51 g/mol
Exact Mass430.15
IUPAC NameN-(3-acetamidophenyl)-2-[2-[(2-fluorophenyl)methylsulfanyl]-6-oxo-1,3-diazinan-4-yl]acetamide
SMILESCC(=O)Nc1cccc(NC(=O)CC2CC(=O)NC(SCc3ccccc3F)N2)c1
InChIInChI=1S/C21H23FN4O3S/c1-13(27)23-15-6-4-7-16(9-15)24-19(28)10-17-11-20(29)26-21(25-17)30-12-14-5-2-3-8-18(14)22/h2-9,17,21,25H,10-12H2,1H3,(H,23,27)(H,24,28)(H,26,29)
InChIKeyQJZMLCBIRUJECQ-UHFFFAOYSA-N
XLogP2.81
TPSA99.33 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 52.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-4-yl]-N-methylacetamide
CID 85465245
2-[2-[(2-fluorophenyl)methylsulfanyl]-6-oxo-1,3-diazinan-4-yl]-N-[(3-methoxyphenyl)methyl]acetamide
CID 74610983
2-[2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1,3-diazinan-4-yl]-N-(3-methoxyphenyl)acetamide
CID 74527023
2-[(2-fluorophenyl)methylsulfanyl]-6-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-diazinan-4-one
CID 74610946
6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-[(2-fluorophenyl)methylsulfanyl]-1,3-diazinan-4-one
CID 74610966
N-benzyl-2-[2-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-4-yl]acetamide
CID 74611364
N-(3-acetamidophenyl)-2-piperidin-2-ylacetamide
CID 43151365
2-[2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-4-yl]-N-prop-2-enylacetamide
CID 85465370
N-[(3-methoxyphenyl)methyl]-2-[2-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-4-yl]acetamide
CID 85465566
N-(3-acetamidophenyl)-2-(azetidin-3-yl)acetamide
CID 64617559
2-[2-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-4-yl]-N-[(3-methoxyphenyl)methyl]acetamide
CID 85465573
2-[(4-methoxy-6-oxo-1,3-diazinan-2-yl)sulfanyl]-N-naphthalen-2-ylacetamide
CID 78411748

Frequently Asked Questions

What is the IUPAC name of N-(3-acetamidophenyl)-2-[2-[(2-fluorophenyl)methylsulfanyl]-6-oxo-1,3-diazinan-4-yl]acetamide?
The IUPAC name of N-(3-acetamidophenyl)-2-[2-[(2-fluorophenyl)methylsulfanyl]-6-oxo-1,3-diazinan-4-yl]acetamide (CID 74610986) is N-(3-acetamidophenyl)-2-[2-[(2-fluorophenyl)methylsulfanyl]-6-oxo-1,3-diazinan-4-yl]acetamide.
What is the SMILES notation for N-(3-acetamidophenyl)-2-[2-[(2-fluorophenyl)methylsulfanyl]-6-oxo-1,3-diazinan-4-yl]acetamide?
The canonical SMILES for N-(3-acetamidophenyl)-2-[2-[(2-fluorophenyl)methylsulfanyl]-6-oxo-1,3-diazinan-4-yl]acetamide is CC(=O)Nc1cccc(NC(=O)CC2CC(=O)NC(SCc3ccccc3F)N2)c1.
What is the InChIKey of N-(3-acetamidophenyl)-2-[2-[(2-fluorophenyl)methylsulfanyl]-6-oxo-1,3-diazinan-4-yl]acetamide?
The InChIKey is QJZMLCBIRUJECQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O3S/c1-13(27)23-15-6-4-7-16(9-15)24-19(28)10-17-11-20(29)26-21(25-17)30-12-14-5-2-3-8-18(14)22/h2-9,17,21,25H,10-12H2,1H3,(H,23,27)(H,24,28)(H,26,29).
What are the key properties of N-(3-acetamidophenyl)-2-[2-[(2-fluorophenyl)methylsulfanyl]-6-oxo-1,3-diazinan-4-yl]acetamide?
N-(3-acetamidophenyl)-2-[2-[(2-fluorophenyl)methylsulfanyl]-6-oxo-1,3-diazinan-4-yl]acetamide has a molecular weight of 430.51 g/mol, XLogP of 2.81, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetamidophenyl)-2-[2-[(2-fluorophenyl)methylsulfanyl]-6-oxo-1,3-diazinan-4-yl]acetamide is sourced from PubChem (CID 74610986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).