10-benzyl-2-thia-5,8,11,14,25-pentazatricyclo[16.7.0.019,24]pentacosa-1(18),19,21,23-tetraene-6,9,12,15-tetrone

C26H29N5O4S — CID 166887726

IUPAC10-benzyl-2-thia-5,8,11,14,25-pentazatricyclo[16.7.0.019,24]pentacosa-1(18),19,21,23-tetraene-6,9,12,15-tetrone
SMILESO=C1CCc2c([nH]c3ccccc23)SCCNC(=O)CNC(=O)C(Cc2ccccc2)NC(=O)CN1
InChIInChI=1S/C26H29N5O4S/c32-22-11-10-19-18-8-4-5-9-20(18)31-26(19)36-13-12-27-23(33)15-29-25(35)21(30-24(34)16-28-22)14-17-6-2-1-3-7-17/h1-9,21,31H,10-16H2,(H,27,33)(H,28,32)(H,29,35)(H,30,34)
InChIKeyXSROUFDEIJQOAL-UHFFFAOYSA-N
MW507.62 g/mol
LogP1.28
Rot. Bonds2

About 10-benzyl-2-thia-5,8,11,14,25-pentazatricyclo[16.7.0.019,24]pentacosa-1(18),19,21,23-tetraene-6,9,12,15-tetrone

10-benzyl-2-thia-5,8,11,14,25-pentazatricyclo[16.7.0.019,24]pentacosa-1(18),19,21,23-tetraene-6,9,12,15-tetrone (PubChem CID 166887726) has the molecular formula C26H29N5O4S and a molecular weight of 507.62 g/mol. Its IUPAC name is 10-benzyl-2-thia-5,8,11,14,25-pentazatricyclo[16.7.0.019,24]pentacosa-1(18),19,21,23-tetraene-6,9,12,15-tetrone.

Molecular Properties

Compound Name10-benzyl-2-thia-5,8,11,14,25-pentazatricyclo[16.7.0.019,24]pentacosa-1(18),19,21,23-tetraene-6,9,12,15-tetrone
PubChem CID166887726
Molecular FormulaC26H29N5O4S
Molecular Weight507.62 g/mol
Exact Mass507.19
IUPAC Name10-benzyl-2-thia-5,8,11,14,25-pentazatricyclo[16.7.0.019,24]pentacosa-1(18),19,21,23-tetraene-6,9,12,15-tetrone
SMILESO=C1CCc2c([nH]c3ccccc23)SCCNC(=O)CNC(=O)C(Cc2ccccc2)NC(=O)CN1
InChIInChI=1S/C26H29N5O4S/c32-22-11-10-19-18-8-4-5-9-20(18)31-26(19)36-13-12-27-23(33)15-29-25(35)21(30-24(34)16-28-22)14-17-6-2-1-3-7-17/h1-9,21,31H,10-16H2,(H,27,33)(H,28,32)(H,29,35)(H,30,34)
InChIKeyXSROUFDEIJQOAL-UHFFFAOYSA-N
XLogP1.28
TPSA132.19 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.62
LogP ≤ 51.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze 10-benzyl-2-thia-5,8,11,14,25-pentazatricyclo[16.7.0.019,24]pentacosa-1(18),19,21,23-tetraene-6,9,12,15-tetrone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R)-3-benzylpiperazine-2,5-dione
CID 928691
10-butan-2-yl-21-methoxy-2-thia-5,8,11,14,25-pentazatricyclo[16.7.0.019,24]pentacosa-1(18),19(24),20,22-tetraene-6,9,12,15-tetrone
CID 166887565
(3S)-3-[(4-iodophenyl)methyl]piperazine-2,5-dione
CID 131856025
(3S,6S,9S)-9-benzyl-6-[(4-hydroxyphenyl)methyl]-3-methyl-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone
CID 24853681
2-[3-[(2S,5S,14S,17R)-17-benzyl-14-(1H-imidazol-5-ylmethyl)-5-(1H-indol-3-ylmethyl)-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]propyl]guanidine
CID 10818795
trans-(6S,21S)-3,6,18,21-tetrabenzyl-1,4,7,16,19,22-hexazacyclotriacontane-2,5,8,17,20,23-hexone
CID 177459513
(3S)-3-(4-phenylbutyl)piperazine-2,5-dione
CID 69365417
(2S,5S,13R)-5,13-dibenzyl-2-(1H-indol-3-ylmethyl)-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone
CID 102011966
3-[(2R,5R,14S,17S,20S,29R)-17-(4-aminobutyl)-5,14,20,29-tetrabenzyl-3,6,9,12,15,18,21,24,27,30-decaoxo-1,4,7,10,13,16,19,22,25,28-decazacyclotriacont-2-yl]propanoic acid
CID 172877913
N-[3-[(2S,5S,8S,14R)-5,8-bis[3-[acetyl(hydroxy)amino]propyl]-14-benzyl-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]propyl]-N-hydroxyacetamide
CID 5289136
2-[(3S,9S,12S,19S,25S,28S)-12,28-dibenzyl-19-(carboxymethyl)-9,25-bis[3-(diaminomethylideneamino)propyl]-2,5,8,11,14,18,21,24,27,30-decaoxo-1,4,7,10,13,17,20,23,26,29-decazacyclodotriacont-3-yl]acetic acid
CID 11029558
2-[3-[(5R,11R)-14-benzyl-11-[(4-hydroxyphenyl)methyl]-5-(1H-indol-3-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propyl]guanidine
CID 140752504

Frequently Asked Questions

What is the IUPAC name of 10-benzyl-2-thia-5,8,11,14,25-pentazatricyclo[16.7.0.019,24]pentacosa-1(18),19,21,23-tetraene-6,9,12,15-tetrone?
The IUPAC name of 10-benzyl-2-thia-5,8,11,14,25-pentazatricyclo[16.7.0.019,24]pentacosa-1(18),19,21,23-tetraene-6,9,12,15-tetrone (CID 166887726) is 10-benzyl-2-thia-5,8,11,14,25-pentazatricyclo[16.7.0.019,24]pentacosa-1(18),19,21,23-tetraene-6,9,12,15-tetrone.
What is the SMILES notation for 10-benzyl-2-thia-5,8,11,14,25-pentazatricyclo[16.7.0.019,24]pentacosa-1(18),19,21,23-tetraene-6,9,12,15-tetrone?
The canonical SMILES for 10-benzyl-2-thia-5,8,11,14,25-pentazatricyclo[16.7.0.019,24]pentacosa-1(18),19,21,23-tetraene-6,9,12,15-tetrone is O=C1CCc2c([nH]c3ccccc23)SCCNC(=O)CNC(=O)C(Cc2ccccc2)NC(=O)CN1.
What is the InChIKey of 10-benzyl-2-thia-5,8,11,14,25-pentazatricyclo[16.7.0.019,24]pentacosa-1(18),19,21,23-tetraene-6,9,12,15-tetrone?
The InChIKey is XSROUFDEIJQOAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O4S/c32-22-11-10-19-18-8-4-5-9-20(18)31-26(19)36-13-12-27-23(33)15-29-25(35)21(30-24(34)16-28-22)14-17-6-2-1-3-7-17/h1-9,21,31H,10-16H2,(H,27,33)(H,28,32)(H,29,35)(H,30,34).
What are the key properties of 10-benzyl-2-thia-5,8,11,14,25-pentazatricyclo[16.7.0.019,24]pentacosa-1(18),19,21,23-tetraene-6,9,12,15-tetrone?
10-benzyl-2-thia-5,8,11,14,25-pentazatricyclo[16.7.0.019,24]pentacosa-1(18),19,21,23-tetraene-6,9,12,15-tetrone has a molecular weight of 507.62 g/mol, XLogP of 1.28, 2 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-benzyl-2-thia-5,8,11,14,25-pentazatricyclo[16.7.0.019,24]pentacosa-1(18),19,21,23-tetraene-6,9,12,15-tetrone is sourced from PubChem (CID 166887726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).