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

C17H20N4OS — CID 144555942

IUPACethane;N-(furan-2-ylmethyl)-3,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine
SMILESCC.Cc1ccnc2sc3c(NCc4ccco4)nn(C)c3c12
InChIInChI=1S/C15H14N4OS.C2H6/c1-9-5-6-16-15-11(9)12-13(21-15)14(18-19(12)2)17-8-10-4-3-7-20-10;1-2/h3-7H,8H2,1-2H3,(H,17,18);1-2H3
InChIKeyMCJVIJYBPJGOMH-UHFFFAOYSA-N
MW328.44 g/mol
LogP4.72
Rot. Bonds3

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

ethane;N-(furan-2-ylmethyl)-3,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine (PubChem CID 144555942) has the molecular formula C17H20N4OS and a molecular weight of 328.44 g/mol. Its IUPAC name is ethane;N-(furan-2-ylmethyl)-3,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine.

Molecular Properties

Compound Nameethane;N-(furan-2-ylmethyl)-3,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine
PubChem CID144555942
Molecular FormulaC17H20N4OS
Molecular Weight328.44 g/mol
Exact Mass328.14
IUPAC Nameethane;N-(furan-2-ylmethyl)-3,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine
SMILESCC.Cc1ccnc2sc3c(NCc4ccco4)nn(C)c3c12
InChIInChI=1S/C15H14N4OS.C2H6/c1-9-5-6-16-15-11(9)12-13(21-15)14(18-19(12)2)17-8-10-4-3-7-20-10;1-2/h3-7H,8H2,1-2H3,(H,17,18);1-2H3
InChIKeyMCJVIJYBPJGOMH-UHFFFAOYSA-N
XLogP4.72
TPSA55.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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)-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)-8,9,10,11-tetrahydro[1]benzothieno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-5-amine
CID 665047
N-(furan-2-ylmethyl)-10-methyl-8,9,10,11-tetrahydro[1]benzothieno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-5-amine
CID 665391
N-(furan-2-ylmethyl)-11-methyl-8,9,10,11-tetrahydro[1]benzothieno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-5-amine
CID 665675
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)-4-isopropyl-2,3-dihydro-1H-cyclopenta[4',5']pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-7-amine
CID 2025919
5-[1-(4-fluorobenzyl)-1H-pyrazol-3-yl]-N-(2-furylmethyl)-4-methyl-1,3-thiazol-2-amine
CID 42452094
N-(furan-2-ylmethyl)-4-(2-methylpropyl)-2,3-dihydro-1H-cyclopenta[4',5']pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-7-amine
CID 1854835
N-(2-furylmethyl)-5-{1-[2-(4-methoxyphenyl)ethyl]-1H-pyrazol-3-yl}-4-methyl-1,3-thiazol-2-amine
CID 42368289
4-[5-[(3,5-Dimethylpyrazol-1-yl)methyl]furan-2-yl]-11-methyl-13-(trifluoromethyl)-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene
CID 19498070

Frequently Asked Questions

What is the IUPAC name of ethane;N-(furan-2-ylmethyl)-3,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine?
The IUPAC name of ethane;N-(furan-2-ylmethyl)-3,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine (CID 144555942) is ethane;N-(furan-2-ylmethyl)-3,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine.
What is the SMILES notation for ethane;N-(furan-2-ylmethyl)-3,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine?
The canonical SMILES for ethane;N-(furan-2-ylmethyl)-3,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine is CC.Cc1ccnc2sc3c(NCc4ccco4)nn(C)c3c12.
What is the InChIKey of ethane;N-(furan-2-ylmethyl)-3,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine?
The InChIKey is MCJVIJYBPJGOMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4OS.C2H6/c1-9-5-6-16-15-11(9)12-13(21-15)14(18-19(12)2)17-8-10-4-3-7-20-10;1-2/h3-7H,8H2,1-2H3,(H,17,18);1-2H3.
What are the key properties of ethane;N-(furan-2-ylmethyl)-3,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine?
ethane;N-(furan-2-ylmethyl)-3,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine has a molecular weight of 328.44 g/mol, XLogP of 4.72, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-(furan-2-ylmethyl)-3,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine is sourced from PubChem (CID 144555942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).