N-benzyl-2-(5-benzyl-4,6-dioxo-8-thia-3,5-diazatricyclo[7.4.0.02,7]tridecan-3-yl)acetamide

C26H29N3O3S — CID 73452870

IUPACN-benzyl-2-(5-benzyl-4,6-dioxo-8-thia-3,5-diazatricyclo[7.4.0.02,7]tridecan-3-yl)acetamide
SMILESO=C(CN1C(=O)N(Cc2ccccc2)C(=O)C2SC3CCCCC3C21)NCc1ccccc1
InChIInChI=1S/C26H29N3O3S/c30-22(27-15-18-9-3-1-4-10-18)17-28-23-20-13-7-8-14-21(20)33-24(23)25(31)29(26(28)32)16-19-11-5-2-6-12-19/h1-6,9-12,20-21,23-24H,7-8,13-17H2,(H,27,30)
InChIKeyRCXWVYQFLXELLD-UHFFFAOYSA-N
MW463.60 g/mol
LogP3.81
Rot. Bonds6

About N-benzyl-2-(5-benzyl-4,6-dioxo-8-thia-3,5-diazatricyclo[7.4.0.02,7]tridecan-3-yl)acetamide

N-benzyl-2-(5-benzyl-4,6-dioxo-8-thia-3,5-diazatricyclo[7.4.0.02,7]tridecan-3-yl)acetamide (PubChem CID 73452870) has the molecular formula C26H29N3O3S and a molecular weight of 463.60 g/mol. Its IUPAC name is N-benzyl-2-(5-benzyl-4,6-dioxo-8-thia-3,5-diazatricyclo[7.4.0.02,7]tridecan-3-yl)acetamide.

Molecular Properties

Compound NameN-benzyl-2-(5-benzyl-4,6-dioxo-8-thia-3,5-diazatricyclo[7.4.0.02,7]tridecan-3-yl)acetamide
PubChem CID73452870
Molecular FormulaC26H29N3O3S
Molecular Weight463.60 g/mol
Exact Mass463.19
IUPAC NameN-benzyl-2-(5-benzyl-4,6-dioxo-8-thia-3,5-diazatricyclo[7.4.0.02,7]tridecan-3-yl)acetamide
SMILESO=C(CN1C(=O)N(Cc2ccccc2)C(=O)C2SC3CCCCC3C21)NCc1ccccc1
InChIInChI=1S/C26H29N3O3S/c30-22(27-15-18-9-3-1-4-10-18)17-28-23-20-13-7-8-14-21(20)33-24(23)25(31)29(26(28)32)16-19-11-5-2-6-12-19/h1-6,9-12,20-21,23-24H,7-8,13-17H2,(H,27,30)
InChIKeyRCXWVYQFLXELLD-UHFFFAOYSA-N
XLogP3.81
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.60
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-2-[3-(4-fluorophenyl)-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-1-yl]acetamide
CID 78418497
2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[3,2-d]pyrimidin-1-yl]-N-benzylacetamide
CID 74535414
1-benzyl-3-(2-cyclohexyl-2-oxoethyl)-5-phenylimidazolidine-2,4-dione
CID 55733318
[2-(benzylamino)-2-oxoethyl] 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 7635456
2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(3-phenoxyphenyl)methyl]acetamide
CID 39577030
2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(3-phenoxyphenyl)methyl]acetamide
CID 51656467
2-(3-benzyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-1-yl)-N-(3-methoxyphenyl)acetamide
CID 156589849
2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-benzylacetamide
CID 11930936
2-(3-benzyl-2-oxoimidazolidin-1-yl)-N-[(4-fluorophenyl)methyl]acetamide
CID 4287057
N-benzyl-2-(cyclobutylmethylamino)acetamide
CID 43298629
N-benzylcyclopentanecarboxamide
CID 835634
methyl 1-benzyl-6-oxopiperidine-2-carboxylate
CID 23525582

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(5-benzyl-4,6-dioxo-8-thia-3,5-diazatricyclo[7.4.0.02,7]tridecan-3-yl)acetamide?
The IUPAC name of N-benzyl-2-(5-benzyl-4,6-dioxo-8-thia-3,5-diazatricyclo[7.4.0.02,7]tridecan-3-yl)acetamide (CID 73452870) is N-benzyl-2-(5-benzyl-4,6-dioxo-8-thia-3,5-diazatricyclo[7.4.0.02,7]tridecan-3-yl)acetamide.
What is the SMILES notation for N-benzyl-2-(5-benzyl-4,6-dioxo-8-thia-3,5-diazatricyclo[7.4.0.02,7]tridecan-3-yl)acetamide?
The canonical SMILES for N-benzyl-2-(5-benzyl-4,6-dioxo-8-thia-3,5-diazatricyclo[7.4.0.02,7]tridecan-3-yl)acetamide is O=C(CN1C(=O)N(Cc2ccccc2)C(=O)C2SC3CCCCC3C21)NCc1ccccc1.
What is the InChIKey of N-benzyl-2-(5-benzyl-4,6-dioxo-8-thia-3,5-diazatricyclo[7.4.0.02,7]tridecan-3-yl)acetamide?
The InChIKey is RCXWVYQFLXELLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O3S/c30-22(27-15-18-9-3-1-4-10-18)17-28-23-20-13-7-8-14-21(20)33-24(23)25(31)29(26(28)32)16-19-11-5-2-6-12-19/h1-6,9-12,20-21,23-24H,7-8,13-17H2,(H,27,30).
What are the key properties of N-benzyl-2-(5-benzyl-4,6-dioxo-8-thia-3,5-diazatricyclo[7.4.0.02,7]tridecan-3-yl)acetamide?
N-benzyl-2-(5-benzyl-4,6-dioxo-8-thia-3,5-diazatricyclo[7.4.0.02,7]tridecan-3-yl)acetamide has a molecular weight of 463.60 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(5-benzyl-4,6-dioxo-8-thia-3,5-diazatricyclo[7.4.0.02,7]tridecan-3-yl)acetamide is sourced from PubChem (CID 73452870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).