2-[2-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-4-yl]-N-methylacetamide

C17H23N5O4S — CID 85465245

IUPAC2-[2-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-4-yl]-N-methylacetamide
SMILESCNC(=O)CC1CC(=O)NC(SCC(=O)Nc2cccc(NC(C)=O)c2)N1
InChIInChI=1S/C17H23N5O4S/c1-10(23)19-11-4-3-5-12(6-11)20-16(26)9-27-17-21-13(7-14(24)18-2)8-15(25)22-17/h3-6,13,17,21H,7-9H2,1-2H3,(H,18,24)(H,19,23)(H,20,26)(H,22,25)
InChIKeyPJJBHNPFCCVKBI-UHFFFAOYSA-N
MW393.47 g/mol
LogP0.21
Rot. Bonds7

About 2-[2-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-4-yl]-N-methylacetamide

2-[2-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-4-yl]-N-methylacetamide (PubChem CID 85465245) has the molecular formula C17H23N5O4S and a molecular weight of 393.47 g/mol. Its IUPAC name is 2-[2-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-4-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-[2-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-4-yl]-N-methylacetamide
PubChem CID85465245
Molecular FormulaC17H23N5O4S
Molecular Weight393.47 g/mol
Exact Mass393.15
IUPAC Name2-[2-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-4-yl]-N-methylacetamide
SMILESCNC(=O)CC1CC(=O)NC(SCC(=O)Nc2cccc(NC(C)=O)c2)N1
InChIInChI=1S/C17H23N5O4S/c1-10(23)19-11-4-3-5-12(6-11)20-16(26)9-27-17-21-13(7-14(24)18-2)8-15(25)22-17/h3-6,13,17,21H,7-9H2,1-2H3,(H,18,24)(H,19,23)(H,20,26)(H,22,25)
InChIKeyPJJBHNPFCCVKBI-UHFFFAOYSA-N
XLogP0.21
TPSA128.43 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 50.21
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze 2-[2-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-4-yl]-N-methylacetamide with MolForge

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Related Compounds

N-(3-acetamidophenyl)-2-[2-[(2-fluorophenyl)methylsulfanyl]-6-oxo-1,3-diazinan-4-yl]acetamide
CID 74610986
N-benzyl-2-[2-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-4-yl]acetamide
CID 74611364
2-[2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-4-yl]-N-prop-2-enylacetamide
CID 85465370
2-[2-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-4-yl]-N-methylacetamide
CID 85465202
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-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-4-yl]-N-[(3-methoxyphenyl)methyl]acetamide
CID 85465577
N-methyl-2-[2-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-4-yl]acetamide
CID 85465252
2-[2-[2-(methylamino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-4-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 85465528
2-[2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1,3-diazinan-4-yl]-N-(3-methoxyphenyl)acetamide
CID 74527023
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
2-[2-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-4-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 85465503

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-4-yl]-N-methylacetamide?
The IUPAC name of 2-[2-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-4-yl]-N-methylacetamide (CID 85465245) is 2-[2-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-4-yl]-N-methylacetamide.
What is the SMILES notation for 2-[2-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-4-yl]-N-methylacetamide?
The canonical SMILES for 2-[2-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-4-yl]-N-methylacetamide is CNC(=O)CC1CC(=O)NC(SCC(=O)Nc2cccc(NC(C)=O)c2)N1.
What is the InChIKey of 2-[2-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-4-yl]-N-methylacetamide?
The InChIKey is PJJBHNPFCCVKBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O4S/c1-10(23)19-11-4-3-5-12(6-11)20-16(26)9-27-17-21-13(7-14(24)18-2)8-15(25)22-17/h3-6,13,17,21H,7-9H2,1-2H3,(H,18,24)(H,19,23)(H,20,26)(H,22,25).
What are the key properties of 2-[2-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-4-yl]-N-methylacetamide?
2-[2-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-4-yl]-N-methylacetamide has a molecular weight of 393.47 g/mol, XLogP of 0.21, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-4-yl]-N-methylacetamide is sourced from PubChem (CID 85465245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).