2-[2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-4-yl]-N-prop-2-enylacetamide

C18H24N4O4S — CID 85465370

IUPAC2-[2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-4-yl]-N-prop-2-enylacetamide
SMILESC=CCNC(=O)CC1CC(=O)NC(SCC(=O)Nc2cccc(OC)c2)N1
InChIInChI=1S/C18H24N4O4S/c1-3-7-19-15(23)9-13-10-16(24)22-18(21-13)27-11-17(25)20-12-5-4-6-14(8-12)26-2/h3-6,8,13,18,21H,1,7,9-11H2,2H3,(H,19,23)(H,20,25)(H,22,24)
InChIKeyWJZQSRNTJXJPLM-UHFFFAOYSA-N
MW392.48 g/mol
LogP0.82
Rot. Bonds9

About 2-[2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-4-yl]-N-prop-2-enylacetamide

2-[2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-4-yl]-N-prop-2-enylacetamide (PubChem CID 85465370) has the molecular formula C18H24N4O4S and a molecular weight of 392.48 g/mol. Its IUPAC name is 2-[2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-4-yl]-N-prop-2-enylacetamide.

Molecular Properties

Compound Name2-[2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-4-yl]-N-prop-2-enylacetamide
PubChem CID85465370
Molecular FormulaC18H24N4O4S
Molecular Weight392.48 g/mol
Exact Mass392.15
IUPAC Name2-[2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-4-yl]-N-prop-2-enylacetamide
SMILESC=CCNC(=O)CC1CC(=O)NC(SCC(=O)Nc2cccc(OC)c2)N1
InChIInChI=1S/C18H24N4O4S/c1-3-7-19-15(23)9-13-10-16(24)22-18(21-13)27-11-17(25)20-12-5-4-6-14(8-12)26-2/h3-6,8,13,18,21H,1,7,9-11H2,2H3,(H,19,23)(H,20,25)(H,22,24)
InChIKeyWJZQSRNTJXJPLM-UHFFFAOYSA-N
XLogP0.82
TPSA108.56 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 50.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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-(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
2-[2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1,3-diazinan-4-yl]-N-(3-methoxyphenyl)acetamide
CID 74527023
2-[2-[(2-fluorophenyl)methylsulfanyl]-6-oxo-1,3-diazinan-4-yl]-N-[(3-methoxyphenyl)methyl]acetamide
CID 74610983
N-cyclopentyl-2-[2-[(3-methoxyphenyl)methylsulfanyl]-6-oxo-1,3-diazinan-4-yl]acetamide
CID 74610883
1-N-(3-methoxyphenyl)-2-N-prop-2-enylpyrrolidine-1,2-dicarboxamide
CID 4998458
2-[(4-methoxy-6-oxo-1,3-diazinan-2-yl)sulfanyl]-N-naphthalen-2-ylacetamide
CID 78411748
N-(3-acetamidophenyl)-2-[2-[(2-fluorophenyl)methylsulfanyl]-6-oxo-1,3-diazinan-4-yl]acetamide
CID 74610986
2-[2-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-4-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 85465503
2-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-(3-methoxyphenyl)acetamide
CID 2964691
N-ethyl-2-[[2-(3-methoxyanilino)-2-oxoethyl]amino]acetamide
CID 43401692

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-4-yl]-N-prop-2-enylacetamide?
The IUPAC name of 2-[2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-4-yl]-N-prop-2-enylacetamide (CID 85465370) is 2-[2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-4-yl]-N-prop-2-enylacetamide.
What is the SMILES notation for 2-[2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-4-yl]-N-prop-2-enylacetamide?
The canonical SMILES for 2-[2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-4-yl]-N-prop-2-enylacetamide is C=CCNC(=O)CC1CC(=O)NC(SCC(=O)Nc2cccc(OC)c2)N1.
What is the InChIKey of 2-[2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-4-yl]-N-prop-2-enylacetamide?
The InChIKey is WJZQSRNTJXJPLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O4S/c1-3-7-19-15(23)9-13-10-16(24)22-18(21-13)27-11-17(25)20-12-5-4-6-14(8-12)26-2/h3-6,8,13,18,21H,1,7,9-11H2,2H3,(H,19,23)(H,20,25)(H,22,24).
What are the key properties of 2-[2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-4-yl]-N-prop-2-enylacetamide?
2-[2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-4-yl]-N-prop-2-enylacetamide has a molecular weight of 392.48 g/mol, XLogP of 0.82, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-4-yl]-N-prop-2-enylacetamide is sourced from PubChem (CID 85465370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).