4-[(12-butylsulfonyl-8-thia-4,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)oxy]-N,N-dimethylcyclohexan-1-amine

C21H32N4O3S2 — CID 147902789

IUPAC4-[(12-butylsulfonyl-8-thia-4,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)oxy]-N,N-dimethylcyclohexan-1-amine
SMILESCCCCS(=O)(=O)N1CCc2sc3ncnc(OC4CCC(N(C)C)CC4)c3c2C1
InChIInChI=1S/C21H32N4O3S2/c1-4-5-12-30(26,27)25-11-10-18-17(13-25)19-20(22-14-23-21(19)29-18)28-16-8-6-15(7-9-16)24(2)3/h14-16H,4-13H2,1-3H3
InChIKeyIEPFGPAAUQRYBD-UHFFFAOYSA-N
MW452.65 g/mol
LogP3.43
Rot. Bonds7

About 4-[(12-butylsulfonyl-8-thia-4,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)oxy]-N,N-dimethylcyclohexan-1-amine

4-[(12-butylsulfonyl-8-thia-4,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)oxy]-N,N-dimethylcyclohexan-1-amine (PubChem CID 147902789) has the molecular formula C21H32N4O3S2 and a molecular weight of 452.65 g/mol. Its IUPAC name is 4-[(12-butylsulfonyl-8-thia-4,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)oxy]-N,N-dimethylcyclohexan-1-amine.

Molecular Properties

Compound Name4-[(12-butylsulfonyl-8-thia-4,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)oxy]-N,N-dimethylcyclohexan-1-amine
PubChem CID147902789
Molecular FormulaC21H32N4O3S2
Molecular Weight452.65 g/mol
Exact Mass452.19
IUPAC Name4-[(12-butylsulfonyl-8-thia-4,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)oxy]-N,N-dimethylcyclohexan-1-amine
SMILESCCCCS(=O)(=O)N1CCc2sc3ncnc(OC4CCC(N(C)C)CC4)c3c2C1
InChIInChI=1S/C21H32N4O3S2/c1-4-5-12-30(26,27)25-11-10-18-17(13-25)19-20(22-14-23-21(19)29-18)28-16-8-6-15(7-9-16)24(2)3/h14-16H,4-13H2,1-3H3
InChIKeyIEPFGPAAUQRYBD-UHFFFAOYSA-N
XLogP3.43
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.65
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-[(12-butylsulfonyl-8-thia-4,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)oxy]-N,N-dimethylcyclohexan-1-amine with MolForge

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Related Compounds

3-[4-(dimethylamino)cyclohexyl]oxy-8-thia-4,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-12-sulfonamide
CID 71665930
1-N-(12-ethylsulfonyl-8-thia-4,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine
CID 147686227
3-[4-(dimethylamino)cyclohexyl]oxy-N-methyl-8-thia-4,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-12-carboxamide
CID 86695245
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
2,2-difluoropropanoic acid;N,N-dimethyl-4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)cyclohexan-1-amine;ethane
CID 144752432
acetyl chloride;1-[3-[4-(dimethylamino)cyclohexyl]oxy-8-thia-4,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-12-yl]ethanone;N,N-dimethyl-4-(8-thia-4,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yloxy)cyclohexan-1-amine;2,2,2-trifluoroacetic acid
CID 162209009
butan-1-ol;3-[tert-butyl(dimethyl)silyl]oxypropanoic acid;1-[3-[4-(dimethylamino)cyclohexyl]oxy-8-thia-4,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-12-yl]butan-1-one;1-[3-[4-(dimethylamino)cyclohexyl]oxy-8-thia-4,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-12-yl]-3-hydroxypropan-1-one;N,N-dimethyl-4-(8-thia-4,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yloxy)cyclohexan-1-amine;propane-1,3-diol
CID 158881335
(2R)-3-[(3R)-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]-2-hydroxypropanamide
CID 71667678
4-(1-butylsulfonylpiperidin-4-yl)oxypyrimidine
CID 121162229
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
[4-[4-(dimethylamino)cyclohexyl]oxy-[1]benzothiolo[2,3-d]pyrimidin-6-yl] N,N-dimethylcarbamate
CID 73053423
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

Frequently Asked Questions

What is the IUPAC name of 4-[(12-butylsulfonyl-8-thia-4,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)oxy]-N,N-dimethylcyclohexan-1-amine?
The IUPAC name of 4-[(12-butylsulfonyl-8-thia-4,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)oxy]-N,N-dimethylcyclohexan-1-amine (CID 147902789) is 4-[(12-butylsulfonyl-8-thia-4,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)oxy]-N,N-dimethylcyclohexan-1-amine.
What is the SMILES notation for 4-[(12-butylsulfonyl-8-thia-4,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)oxy]-N,N-dimethylcyclohexan-1-amine?
The canonical SMILES for 4-[(12-butylsulfonyl-8-thia-4,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)oxy]-N,N-dimethylcyclohexan-1-amine is CCCCS(=O)(=O)N1CCc2sc3ncnc(OC4CCC(N(C)C)CC4)c3c2C1.
What is the InChIKey of 4-[(12-butylsulfonyl-8-thia-4,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)oxy]-N,N-dimethylcyclohexan-1-amine?
The InChIKey is IEPFGPAAUQRYBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O3S2/c1-4-5-12-30(26,27)25-11-10-18-17(13-25)19-20(22-14-23-21(19)29-18)28-16-8-6-15(7-9-16)24(2)3/h14-16H,4-13H2,1-3H3.
What are the key properties of 4-[(12-butylsulfonyl-8-thia-4,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)oxy]-N,N-dimethylcyclohexan-1-amine?
4-[(12-butylsulfonyl-8-thia-4,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)oxy]-N,N-dimethylcyclohexan-1-amine has a molecular weight of 452.65 g/mol, XLogP of 3.43, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(12-butylsulfonyl-8-thia-4,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)oxy]-N,N-dimethylcyclohexan-1-amine is sourced from PubChem (CID 147902789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).