4-[2-(diethylamino)ethylamino]-5-ethyl-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

C19H27N5OS — CID 10339326

IUPAC4-[2-(diethylamino)ethylamino]-5-ethyl-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
SMILESCCN(CC)CCNc1nc2c(sc3nc(C)cc(C)c32)c(=O)n1CC
InChIInChI=1S/C19H27N5OS/c1-6-23(7-2)10-9-20-19-22-15-14-12(4)11-13(5)21-17(14)26-16(15)18(25)24(19)8-3/h11H,6-10H2,1-5H3,(H,20,22)
InChIKeyMOEDJWBCJYRLHF-UHFFFAOYSA-N
MW373.53 g/mol
LogP3.40
Rot. Bonds7

About 4-[2-(diethylamino)ethylamino]-5-ethyl-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

4-[2-(diethylamino)ethylamino]-5-ethyl-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 (PubChem CID 10339326) has the molecular formula C19H27N5OS and a molecular weight of 373.53 g/mol. Its IUPAC name is 4-[2-(diethylamino)ethylamino]-5-ethyl-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.

Molecular Properties

Compound Name4-[2-(diethylamino)ethylamino]-5-ethyl-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
PubChem CID10339326
Molecular FormulaC19H27N5OS
Molecular Weight373.53 g/mol
Exact Mass373.19
IUPAC Name4-[2-(diethylamino)ethylamino]-5-ethyl-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
SMILESCCN(CC)CCNc1nc2c(sc3nc(C)cc(C)c32)c(=O)n1CC
InChIInChI=1S/C19H27N5OS/c1-6-23(7-2)10-9-20-19-22-15-14-12(4)11-13(5)21-17(14)26-16(15)18(25)24(19)8-3/h11H,6-10H2,1-5H3,(H,20,22)
InChIKeyMOEDJWBCJYRLHF-UHFFFAOYSA-N
XLogP3.40
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.53
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[2-(diethylamino)ethylamino]-5-ethyl-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 with MolForge

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Related Compounds

5-[3-(diethylamino)propyl]-4,11,13-trimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one;dihydrochloride
CID 24844991
5-[2-(dimethylamino)ethyl]-4,11,13-trimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
CID 24844994
N-[2-(4-chlorophenyl)ethyl]-2-(4,11,13-trimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetamide
CID 50834030
5-(2-hydroxyethyl)-11,13-dimethyl-4-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
CID 42648366
5,11,13-trimethyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
CID 20894795
5-(2-chloroethyl)-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 15135816
N-cyclopentyl-2-(4,11,13-trimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetamide
CID 50834031
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
4,11,13-trimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
CID 135428299
5-(4-ethylphenyl)-11,13-dimethyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
CID 23606292
4,5,10,12-tetramethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,5,9,11-pentaene
CID 145425226
6-chloro-4,11,13-trimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 10378096

Frequently Asked Questions

What is the IUPAC name of 4-[2-(diethylamino)ethylamino]-5-ethyl-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?
The IUPAC name of 4-[2-(diethylamino)ethylamino]-5-ethyl-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 10339326) is 4-[2-(diethylamino)ethylamino]-5-ethyl-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.
What is the SMILES notation for 4-[2-(diethylamino)ethylamino]-5-ethyl-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?
The canonical SMILES for 4-[2-(diethylamino)ethylamino]-5-ethyl-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 is CCN(CC)CCNc1nc2c(sc3nc(C)cc(C)c32)c(=O)n1CC.
What is the InChIKey of 4-[2-(diethylamino)ethylamino]-5-ethyl-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?
The InChIKey is MOEDJWBCJYRLHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5OS/c1-6-23(7-2)10-9-20-19-22-15-14-12(4)11-13(5)21-17(14)26-16(15)18(25)24(19)8-3/h11H,6-10H2,1-5H3,(H,20,22).
What are the key properties of 4-[2-(diethylamino)ethylamino]-5-ethyl-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?
4-[2-(diethylamino)ethylamino]-5-ethyl-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 has a molecular weight of 373.53 g/mol, XLogP of 3.40, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(diethylamino)ethylamino]-5-ethyl-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 is sourced from PubChem (CID 10339326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).