N-ethyl-4-[(3-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)oxy]cyclohexan-1-amine

C18H25N3OS — CID 163421655

IUPACN-ethyl-4-[(3-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)oxy]cyclohexan-1-amine
SMILESCCNC1CCC(Oc2ncnc3sc4c(c23)C(C)CC4)CC1
InChIInChI=1S/C18H25N3OS/c1-3-19-12-5-7-13(8-6-12)22-17-16-15-11(2)4-9-14(15)23-18(16)21-10-20-17/h10-13,19H,3-9H2,1-2H3
InChIKeyAIYIEFGPQAZMAA-UHFFFAOYSA-N
MW331.49 g/mol
LogP4.04
Rot. Bonds4

About N-ethyl-4-[(3-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)oxy]cyclohexan-1-amine

N-ethyl-4-[(3-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)oxy]cyclohexan-1-amine (PubChem CID 163421655) has the molecular formula C18H25N3OS and a molecular weight of 331.49 g/mol. Its IUPAC name is N-ethyl-4-[(3-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)oxy]cyclohexan-1-amine.

Molecular Properties

Compound NameN-ethyl-4-[(3-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)oxy]cyclohexan-1-amine
PubChem CID163421655
Molecular FormulaC18H25N3OS
Molecular Weight331.49 g/mol
Exact Mass331.17
IUPAC NameN-ethyl-4-[(3-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)oxy]cyclohexan-1-amine
SMILESCCNC1CCC(Oc2ncnc3sc4c(c23)C(C)CC4)CC1
InChIInChI=1S/C18H25N3OS/c1-3-19-12-5-7-13(8-6-12)22-17-16-15-11(2)4-9-14(15)23-18(16)21-10-20-17/h10-13,19H,3-9H2,1-2H3
InChIKeyAIYIEFGPQAZMAA-UHFFFAOYSA-N
XLogP4.04
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.49
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-ethyl-4-[(3-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)oxy]cyclohexan-1-amine with MolForge

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Related Compounds

2-[12-[4-(methylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]ethanol
CID 77411425
[12-(4-methylcyclohexyl)oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]methanol
CID 123211634
2-(12-cyclohexyloxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl)ethanol
CID 77412612
1-[(3S)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]propan-1-ol;sulfane
CID 160765670
N-(2-amino-2-oxoethyl)-2-[(3R)-12-[4-(methylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetamide;hydrochloride
CID 86695098
[4-[[3-(2-methoxyethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]cyclohexyl]methylidene-dimethylazanium
CID 123434882
2-[12-(4-pyrrolidin-1-ylcyclohexyl)oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]ethanol
CID 123609776
tert-butyl N-[4-[[5-(2-cyanoethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]cyclohexyl]carbamate
CID 123440792
tert-butyl N-[4-[[(3R)-3-[2-[tert-butyl(dimethyl)silyl]oxy-2-isocyanoethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]cyclohexyl]carbamate
CID 140616019
12-cyclohexyloxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene;methanamine;propanamide;hydroiodide
CID 144752336
acetonitrile;12-cyclohexyloxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene;ethane;N-ethylpropan-1-amine;methane
CID 144752470
(2S)-1-[(3R)-12-(4-morpholin-4-ylcyclohexyl)oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]propan-2-ol
CID 86345067

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-[(3-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)oxy]cyclohexan-1-amine?
The IUPAC name of N-ethyl-4-[(3-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)oxy]cyclohexan-1-amine (CID 163421655) is N-ethyl-4-[(3-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)oxy]cyclohexan-1-amine.
What is the SMILES notation for N-ethyl-4-[(3-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)oxy]cyclohexan-1-amine?
The canonical SMILES for N-ethyl-4-[(3-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)oxy]cyclohexan-1-amine is CCNC1CCC(Oc2ncnc3sc4c(c23)C(C)CC4)CC1.
What is the InChIKey of N-ethyl-4-[(3-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)oxy]cyclohexan-1-amine?
The InChIKey is AIYIEFGPQAZMAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3OS/c1-3-19-12-5-7-13(8-6-12)22-17-16-15-11(2)4-9-14(15)23-18(16)21-10-20-17/h10-13,19H,3-9H2,1-2H3.
What are the key properties of N-ethyl-4-[(3-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)oxy]cyclohexan-1-amine?
N-ethyl-4-[(3-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)oxy]cyclohexan-1-amine has a molecular weight of 331.49 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-[(3-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)oxy]cyclohexan-1-amine is sourced from PubChem (CID 163421655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).