14-benzyl-5,5-dimethyl-6,17-dithia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12-pentaen-15-one

C21H19N3OS2 — CID 2972573

IUPAC14-benzyl-5,5-dimethyl-6,17-dithia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12-pentaen-15-one
SMILESCC1(C)Cc2nc3sc4c(=O)n(Cc5ccccc5)cnc4c3cc2CS1
InChIInChI=1S/C21H19N3OS2/c1-21(2)9-16-14(11-26-21)8-15-17-18(27-19(15)23-16)20(25)24(12-22-17)10-13-6-4-3-5-7-13/h3-8,12H,9-11H2,1-2H3
InChIKeyVNSJFMLRZFYOMY-UHFFFAOYSA-N
MW393.54 g/mol
LogP4.62
Rot. Bonds2

About 14-benzyl-5,5-dimethyl-6,17-dithia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12-pentaen-15-one

14-benzyl-5,5-dimethyl-6,17-dithia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12-pentaen-15-one (PubChem CID 2972573) has the molecular formula C21H19N3OS2 and a molecular weight of 393.54 g/mol. Its IUPAC name is 14-benzyl-5,5-dimethyl-6,17-dithia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12-pentaen-15-one.

Molecular Properties

Compound Name14-benzyl-5,5-dimethyl-6,17-dithia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12-pentaen-15-one
PubChem CID2972573
Molecular FormulaC21H19N3OS2
Molecular Weight393.54 g/mol
Exact Mass393.10
IUPAC Name14-benzyl-5,5-dimethyl-6,17-dithia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12-pentaen-15-one
SMILESCC1(C)Cc2nc3sc4c(=O)n(Cc5ccccc5)cnc4c3cc2CS1
InChIInChI=1S/C21H19N3OS2/c1-21(2)9-16-14(11-26-21)8-15-17-18(27-19(15)23-16)20(25)24(12-22-17)10-13-6-4-3-5-7-13/h3-8,12H,9-11H2,1-2H3
InChIKeyVNSJFMLRZFYOMY-UHFFFAOYSA-N
XLogP4.62
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.54
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 14-benzyl-5,5-dimethyl-6,17-dithia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12-pentaen-15-one 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

5,5-dimethyl-14-propyl-6,17-dithia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12-pentaen-15-one
CID 936876
(5S)-14-benzyl-5-ethyl-5-methyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one
CID 39341115
14-benzyl-5-ethyl-5-methyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one
CID 42655022
(5S)-14-[(2,4-dichlorophenyl)methyl]-5-ethyl-5-methyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one
CID 39335495
(5R)-14-[(2,4-dichlorophenyl)methyl]-5-ethyl-5-methyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one
CID 39335500
5-benzyl-11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
CID 12543303
5-ethyl-5-methyl-14-prop-2-enyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one
CID 42655959
15-(4-benzylpiperidin-1-yl)-5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaene
CID 2009258
5,5-dimethyl-N-[(2R)-1-phenylpropan-2-yl]-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaen-15-amine
CID 1214027
5-[(3,4-dichlorophenyl)methyl]-13-(dimethylamino)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 11553215
3-[(3,4-difluorophenyl)methyl]-[1]benzothiolo[3,2-d]pyrimidin-4-one
CID 95920762
2-[(5S)-5-ethyl-5-methyl-15-oxo-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-14-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 39314841

Frequently Asked Questions

What is the IUPAC name of 14-benzyl-5,5-dimethyl-6,17-dithia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12-pentaen-15-one?
The IUPAC name of 14-benzyl-5,5-dimethyl-6,17-dithia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12-pentaen-15-one (CID 2972573) is 14-benzyl-5,5-dimethyl-6,17-dithia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12-pentaen-15-one.
What is the SMILES notation for 14-benzyl-5,5-dimethyl-6,17-dithia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12-pentaen-15-one?
The canonical SMILES for 14-benzyl-5,5-dimethyl-6,17-dithia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12-pentaen-15-one is CC1(C)Cc2nc3sc4c(=O)n(Cc5ccccc5)cnc4c3cc2CS1.
What is the InChIKey of 14-benzyl-5,5-dimethyl-6,17-dithia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12-pentaen-15-one?
The InChIKey is VNSJFMLRZFYOMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3OS2/c1-21(2)9-16-14(11-26-21)8-15-17-18(27-19(15)23-16)20(25)24(12-22-17)10-13-6-4-3-5-7-13/h3-8,12H,9-11H2,1-2H3.
What are the key properties of 14-benzyl-5,5-dimethyl-6,17-dithia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12-pentaen-15-one?
14-benzyl-5,5-dimethyl-6,17-dithia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12-pentaen-15-one has a molecular weight of 393.54 g/mol, XLogP of 4.62, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 14-benzyl-5,5-dimethyl-6,17-dithia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12-pentaen-15-one is sourced from PubChem (CID 2972573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).