N-(12-ethyl-5-ethylsulfanyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)-N',N'-dimethylethane-1,2-diamine

C18H28N4OS2 — CID 4005485

IUPACN-(12-ethyl-5-ethylsulfanyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)-N',N'-dimethylethane-1,2-diamine
SMILESCCSc1nc(NCCN(C)C)c2c3c(sc2n1)COC(C)(CC)C3
InChIInChI=1S/C18H28N4OS2/c1-6-18(3)10-12-13(11-23-18)25-16-14(12)15(19-8-9-22(4)5)20-17(21-16)24-7-2/h6-11H2,1-5H3,(H,19,20,21)
InChIKeyLMPOGEWTVZMRJB-UHFFFAOYSA-N
MW380.58 g/mol
LogP4.02
Rot. Bonds7

About N-(12-ethyl-5-ethylsulfanyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)-N',N'-dimethylethane-1,2-diamine

N-(12-ethyl-5-ethylsulfanyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)-N',N'-dimethylethane-1,2-diamine (PubChem CID 4005485) has the molecular formula C18H28N4OS2 and a molecular weight of 380.58 g/mol. Its IUPAC name is N-(12-ethyl-5-ethylsulfanyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)-N',N'-dimethylethane-1,2-diamine.

Molecular Properties

Compound NameN-(12-ethyl-5-ethylsulfanyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)-N',N'-dimethylethane-1,2-diamine
PubChem CID4005485
Molecular FormulaC18H28N4OS2
Molecular Weight380.58 g/mol
Exact Mass380.17
IUPAC NameN-(12-ethyl-5-ethylsulfanyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)-N',N'-dimethylethane-1,2-diamine
SMILESCCSc1nc(NCCN(C)C)c2c3c(sc2n1)COC(C)(CC)C3
InChIInChI=1S/C18H28N4OS2/c1-6-18(3)10-12-13(11-23-18)25-16-14(12)15(19-8-9-22(4)5)20-17(21-16)24-7-2/h6-11H2,1-5H3,(H,19,20,21)
InChIKeyLMPOGEWTVZMRJB-UHFFFAOYSA-N
XLogP4.02
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.58
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-(12-ethyl-5-ethylsulfanyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)-N',N'-dimethylethane-1,2-diamine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(12-ethyl-5-ethylsulfanyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)-N',N'-dimethylethane-1,2-diamine?
The IUPAC name of N-(12-ethyl-5-ethylsulfanyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)-N',N'-dimethylethane-1,2-diamine (CID 4005485) is N-(12-ethyl-5-ethylsulfanyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)-N',N'-dimethylethane-1,2-diamine.
What is the SMILES notation for N-(12-ethyl-5-ethylsulfanyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)-N',N'-dimethylethane-1,2-diamine?
The canonical SMILES for N-(12-ethyl-5-ethylsulfanyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)-N',N'-dimethylethane-1,2-diamine is CCSc1nc(NCCN(C)C)c2c3c(sc2n1)COC(C)(CC)C3.
What is the InChIKey of N-(12-ethyl-5-ethylsulfanyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)-N',N'-dimethylethane-1,2-diamine?
The InChIKey is LMPOGEWTVZMRJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4OS2/c1-6-18(3)10-12-13(11-23-18)25-16-14(12)15(19-8-9-22(4)5)20-17(21-16)24-7-2/h6-11H2,1-5H3,(H,19,20,21).
What are the key properties of N-(12-ethyl-5-ethylsulfanyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)-N',N'-dimethylethane-1,2-diamine?
N-(12-ethyl-5-ethylsulfanyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)-N',N'-dimethylethane-1,2-diamine has a molecular weight of 380.58 g/mol, XLogP of 4.02, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(12-ethyl-5-ethylsulfanyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)-N',N'-dimethylethane-1,2-diamine is sourced from PubChem (CID 4005485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).