3-(2-aminoethyl)-N-(furan-2-ylmethyl)-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine

C17H19N5OS — CID 123337643

IUPAC3-(2-aminoethyl)-N-(furan-2-ylmethyl)-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine
SMILESCc1cc(C)c2c(n1)sc1c(NCc3ccco3)nn(CCN)c12
InChIInChI=1S/C17H19N5OS/c1-10-8-11(2)20-17-13(10)14-15(24-17)16(21-22(14)6-5-18)19-9-12-4-3-7-23-12/h3-4,7-8H,5-6,9,18H2,1-2H3,(H,19,21)
InChIKeyWLONSUBLKZKRQM-UHFFFAOYSA-N
MW341.44 g/mol
LogP3.43
Rot. Bonds5

About 3-(2-aminoethyl)-N-(furan-2-ylmethyl)-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine

3-(2-aminoethyl)-N-(furan-2-ylmethyl)-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine (PubChem CID 123337643) has the molecular formula C17H19N5OS and a molecular weight of 341.44 g/mol. Its IUPAC name is 3-(2-aminoethyl)-N-(furan-2-ylmethyl)-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine.

Molecular Properties

Compound Name3-(2-aminoethyl)-N-(furan-2-ylmethyl)-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine
PubChem CID123337643
Molecular FormulaC17H19N5OS
Molecular Weight341.44 g/mol
Exact Mass341.13
IUPAC Name3-(2-aminoethyl)-N-(furan-2-ylmethyl)-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine
SMILESCc1cc(C)c2c(n1)sc1c(NCc3ccco3)nn(CCN)c12
InChIInChI=1S/C17H19N5OS/c1-10-8-11(2)20-17-13(10)14-15(24-17)16(21-22(14)6-5-18)19-9-12-4-3-7-23-12/h3-4,7-8H,5-6,9,18H2,1-2H3,(H,19,21)
InChIKeyWLONSUBLKZKRQM-UHFFFAOYSA-N
XLogP3.43
TPSA81.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.44
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-(2-aminoethyl)-N-(furan-2-ylmethyl)-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine with MolForge

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Related Compounds

N-(furan-2-ylmethyl)-3,11,12-trimethyl-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine
CID 87057213
11-chloro-N-(furan-2-ylmethyl)-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine
CID 89452242
N-(furan-2-ylmethyl)-4,4-dimethyl-8-morpholin-4-yl-5,11-dithia-9,14,15,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine
CID 660344
N-(furan-2-ylmethyl)-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine
CID 89452686
N-(furan-2-ylmethyl)-4-propyl-2,3-dihydro-1H-cyclopenta[4',5']pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-7-amine
CID 2005500
N-(furan-2-ylmethyl)-5-morpholino-1,2,3,4-tetrahydro-[1,2,3]triazino[4',5':4,5]thieno[2,3-c]isoquinolin-8-amine
CID 4328683
N-[(Furan-2-YL)methyl]-1-[3-methyl-1-(4-methylphenyl)-1H-pyrazolo[3,4-D][1,3]thiazol-5-YL]piperidine-3-carboxamide
CID 53123062
2-(2-Furyl)-7-methyl-9-(trifluoromethyl)pyrido[3',2':4,5]thieno[2,3-e][1,2,4]triazolo[1,5-c]pyrimidine
CID 50754395
3-(2-fluorophenyl)-N-[[2-(furan-2-yl)-1,3-thiazol-4-yl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133443578
5-(2,6-dimethyl-8-pentan-3-ylimidazo[1,2-b]pyridazin-3-yl)-N-(furan-2-ylmethyl)-N,4-dimethyl-1,3-thiazol-2-amine
CID 68844353
N-(furan-2-ylmethyl)-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine
CID 71516727
N-(furan-3-ylmethyl)-3,11,12-trimethyl-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine
CID 87057481

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminoethyl)-N-(furan-2-ylmethyl)-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine?
The IUPAC name of 3-(2-aminoethyl)-N-(furan-2-ylmethyl)-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine (CID 123337643) is 3-(2-aminoethyl)-N-(furan-2-ylmethyl)-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine.
What is the SMILES notation for 3-(2-aminoethyl)-N-(furan-2-ylmethyl)-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine?
The canonical SMILES for 3-(2-aminoethyl)-N-(furan-2-ylmethyl)-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine is Cc1cc(C)c2c(n1)sc1c(NCc3ccco3)nn(CCN)c12.
What is the InChIKey of 3-(2-aminoethyl)-N-(furan-2-ylmethyl)-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine?
The InChIKey is WLONSUBLKZKRQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5OS/c1-10-8-11(2)20-17-13(10)14-15(24-17)16(21-22(14)6-5-18)19-9-12-4-3-7-23-12/h3-4,7-8H,5-6,9,18H2,1-2H3,(H,19,21).
What are the key properties of 3-(2-aminoethyl)-N-(furan-2-ylmethyl)-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine?
3-(2-aminoethyl)-N-(furan-2-ylmethyl)-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine has a molecular weight of 341.44 g/mol, XLogP of 3.43, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminoethyl)-N-(furan-2-ylmethyl)-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine is sourced from PubChem (CID 123337643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).