N-[4-amino-2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-5-yl]-4-(trifluoromethyl)benzamide

C21H22F3N5O4S — CID 73329826

IUPACN-[4-amino-2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-5-yl]-4-(trifluoromethyl)benzamide
SMILESCOc1ccc(NC(=O)CSC2NC(=O)C(NC(=O)c3ccc(C(F)(F)F)cc3)C(N)N2)cc1
InChIInChI=1S/C21H22F3N5O4S/c1-33-14-8-6-13(7-9-14)26-15(30)10-34-20-28-17(25)16(19(32)29-20)27-18(31)11-2-4-12(5-3-11)21(22,23)24/h2-9,16-17,20,28H,10,25H2,1H3,(H,26,30)(H,27,31)(H,29,32)
InChIKeyXSNQTSSJHBNKCP-UHFFFAOYSA-N
MW497.50 g/mol
LogP1.47
Rot. Bonds7

About N-[4-amino-2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-5-yl]-4-(trifluoromethyl)benzamide

N-[4-amino-2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-5-yl]-4-(trifluoromethyl)benzamide (PubChem CID 73329826) has the molecular formula C21H22F3N5O4S and a molecular weight of 497.50 g/mol. Its IUPAC name is N-[4-amino-2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-5-yl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[4-amino-2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-5-yl]-4-(trifluoromethyl)benzamide
PubChem CID73329826
Molecular FormulaC21H22F3N5O4S
Molecular Weight497.50 g/mol
Exact Mass497.13
IUPAC NameN-[4-amino-2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-5-yl]-4-(trifluoromethyl)benzamide
SMILESCOc1ccc(NC(=O)CSC2NC(=O)C(NC(=O)c3ccc(C(F)(F)F)cc3)C(N)N2)cc1
InChIInChI=1S/C21H22F3N5O4S/c1-33-14-8-6-13(7-9-14)26-15(30)10-34-20-28-17(25)16(19(32)29-20)27-18(31)11-2-4-12(5-3-11)21(22,23)24/h2-9,16-17,20,28H,10,25H2,1H3,(H,26,30)(H,27,31)(H,29,32)
InChIKeyXSNQTSSJHBNKCP-UHFFFAOYSA-N
XLogP1.47
TPSA134.58 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.50
LogP ≤ 51.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-amino-2-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-5-yl]-4-fluorobenzamide
CID 73329636
N-[4-amino-2-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-5-yl]-4-methylbenzamide
CID 73329711
N-[4-amino-2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-5-yl]benzamide
CID 78453327
2-[2-(4-methoxyphenoxy)ethylsulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 31089360
2-[(4-methoxyphenyl)methylsulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 989309
N-(4-methoxyphenyl)-2-[(5-oxo-1,2,4-triazinan-3-yl)sulfanyl]acetamide
CID 78305586
2-[(6-benzyl-5-oxo-1,2,4-triazinan-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 78458113
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
N-(4-methoxyphenyl)-4-[(2-methylsulfanylacetyl)amino]benzamide
CID 8884327
ethyl 4-[[2-[[5-(4-methoxyphenyl)sulfonyl-4-oxo-1,3-diazinan-2-yl]sulfanyl]acetyl]amino]benzoate
CID 75551069
N'-(4-methoxybenzoyl)-4-(trifluoromethyl)benzohydrazide
CID 2548088
2-[[6-(4-methoxyphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 135858547

Frequently Asked Questions

What is the IUPAC name of N-[4-amino-2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-5-yl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[4-amino-2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-5-yl]-4-(trifluoromethyl)benzamide (CID 73329826) is N-[4-amino-2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-5-yl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[4-amino-2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-5-yl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[4-amino-2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-5-yl]-4-(trifluoromethyl)benzamide is COc1ccc(NC(=O)CSC2NC(=O)C(NC(=O)c3ccc(C(F)(F)F)cc3)C(N)N2)cc1.
What is the InChIKey of N-[4-amino-2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-5-yl]-4-(trifluoromethyl)benzamide?
The InChIKey is XSNQTSSJHBNKCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N5O4S/c1-33-14-8-6-13(7-9-14)26-15(30)10-34-20-28-17(25)16(19(32)29-20)27-18(31)11-2-4-12(5-3-11)21(22,23)24/h2-9,16-17,20,28H,10,25H2,1H3,(H,26,30)(H,27,31)(H,29,32).
What are the key properties of N-[4-amino-2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-5-yl]-4-(trifluoromethyl)benzamide?
N-[4-amino-2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-5-yl]-4-(trifluoromethyl)benzamide has a molecular weight of 497.50 g/mol, XLogP of 1.47, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-amino-2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-5-yl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 73329826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).