N-benzyl-2-[2-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-4-yl]acetamide

C21H23ClN4O3S — CID 74611364

IUPACN-benzyl-2-[2-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-4-yl]acetamide
SMILESO=C(CC1CC(=O)NC(SCC(=O)Nc2cccc(Cl)c2)N1)NCc1ccccc1
InChIInChI=1S/C21H23ClN4O3S/c22-15-7-4-8-16(9-15)24-20(29)13-30-21-25-17(11-19(28)26-21)10-18(27)23-12-14-5-2-1-3-6-14/h1-9,17,21,25H,10-13H2,(H,23,27)(H,24,29)(H,26,28)
InChIKeyYXICTHPSQMNSJG-UHFFFAOYSA-N
MW446.96 g/mol
LogP2.48
Rot. Bonds8

About N-benzyl-2-[2-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-4-yl]acetamide

N-benzyl-2-[2-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-4-yl]acetamide (PubChem CID 74611364) has the molecular formula C21H23ClN4O3S and a molecular weight of 446.96 g/mol. Its IUPAC name is N-benzyl-2-[2-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-4-yl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[2-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-4-yl]acetamide
PubChem CID74611364
Molecular FormulaC21H23ClN4O3S
Molecular Weight446.96 g/mol
Exact Mass446.12
IUPAC NameN-benzyl-2-[2-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-4-yl]acetamide
SMILESO=C(CC1CC(=O)NC(SCC(=O)Nc2cccc(Cl)c2)N1)NCc1ccccc1
InChIInChI=1S/C21H23ClN4O3S/c22-15-7-4-8-16(9-15)24-20(29)13-30-21-25-17(11-19(28)26-21)10-18(27)23-12-14-5-2-1-3-6-14/h1-9,17,21,25H,10-13H2,(H,23,27)(H,24,29)(H,26,28)
InChIKeyYXICTHPSQMNSJG-UHFFFAOYSA-N
XLogP2.48
TPSA99.33 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.96
LogP ≤ 52.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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

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Related Compounds

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-(4-ethylanilino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-4-yl]-N-[(3-methoxyphenyl)methyl]acetamide
CID 85465573
2-[2-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-4-yl]-N-methylacetamide
CID 85465245
N-[(3-methoxyphenyl)methyl]-2-[6-oxo-2-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanyl-1,3-diazinan-4-yl]acetamide
CID 74912583
2-[2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-4-yl]-N-prop-2-enylacetamide
CID 85465370
2-[2-[(3-chlorophenyl)methylsulfanyl]-6-oxo-1,3-diazinan-4-yl]acetic acid
CID 74634748
2-[(4-ethyl-6-oxo-1,3-diazinan-2-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide
CID 78497102
N-(3-acetamidophenyl)-2-[2-[(2-fluorophenyl)methylsulfanyl]-6-oxo-1,3-diazinan-4-yl]acetamide
CID 74610986
2-[2-[(2-fluorophenyl)methylsulfanyl]-6-oxo-1,3-diazinan-4-yl]-N-[(3-methoxyphenyl)methyl]acetamide
CID 74610983
N-[(2-chlorophenyl)methyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1,3-diazinan-4-yl]acetamide
CID 74527018
2-[2-[2-(methylamino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-4-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 85465528

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[2-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-4-yl]acetamide?
The IUPAC name of N-benzyl-2-[2-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-4-yl]acetamide (CID 74611364) is N-benzyl-2-[2-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-4-yl]acetamide.
What is the SMILES notation for N-benzyl-2-[2-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-4-yl]acetamide?
The canonical SMILES for N-benzyl-2-[2-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-4-yl]acetamide is O=C(CC1CC(=O)NC(SCC(=O)Nc2cccc(Cl)c2)N1)NCc1ccccc1.
What is the InChIKey of N-benzyl-2-[2-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-4-yl]acetamide?
The InChIKey is YXICTHPSQMNSJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O3S/c22-15-7-4-8-16(9-15)24-20(29)13-30-21-25-17(11-19(28)26-21)10-18(27)23-12-14-5-2-1-3-6-14/h1-9,17,21,25H,10-13H2,(H,23,27)(H,24,29)(H,26,28).
What are the key properties of N-benzyl-2-[2-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-4-yl]acetamide?
N-benzyl-2-[2-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-4-yl]acetamide has a molecular weight of 446.96 g/mol, XLogP of 2.48, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[2-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-4-yl]acetamide is sourced from PubChem (CID 74611364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).