N-(1-azaspiro[4.5]decan-8-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;N-(2-azaspiro[4.5]decan-8-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;1-[(1R,5S)-3-(dimethylamino)-7-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)-6-azabicyclo[3.1.1]heptan-6-yl]ethanone;(1S,5R)-3-N,3-N-dimethyl-6-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)bicyclo[3.1.1]heptane-3,6-diamine;(1R,5S)-3-N,3-N-dimethyl-7-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-6-(2,2,2-trifluoroethyl)-6-azabicyclo[3.1.1]heptane-3,7-diamine

C92H121F3N22OS5 — CID 159432185

About N-(1-azaspiro[4.5]decan-8-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;N-(2-azaspiro[4.5]decan-8-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;1-[(1R,5S)-3-(dimethylamino)-7-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)-6-azabicyclo[3.1.1]heptan-6-yl]ethanone;(1S,5R)-3-N,3-N-dimethyl-6-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)bicyclo[3.1.1]heptane-3,6-diamine;(1R,5S)-3-N,3-N-dimethyl-7-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-6-(2,2,2-trifluoroethyl)-6-azabicyclo[3.1.1]heptane-3,7-diamine

N-(1-azaspiro[4.5]decan-8-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;N-(2-azaspiro[4.5]decan-8-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;1-[(1R,5S)-3-(dimethylamino)-7-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)-6-azabicyclo[3.1.1]heptan-6-yl]ethanone;(1S,5R)-3-N,3-N-dimethyl-6-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)bicyclo[3.1.1]heptane-3,6-diamine;(1R,5S)-3-N,3-N-dimethyl-7-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-6-(2,2,2-trifluoroethyl)-6-azabicyclo[3.1.1]heptane-3,7-diamine (PubChem CID 159432185) has the molecular formula C92H121F3N22OS5 and a molecular weight of 1768.46 g/mol. Its IUPAC name is N-(1-azaspiro[4.5]decan-8-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;N-(2-azaspiro[4.5]decan-8-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;1-[(1R,5S)-3-(dimethylamino)-7-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)-6-azabicyclo[3.1.1]heptan-6-yl]ethanone;(1S,5R)-3-N,3-N-dimethyl-6-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)bicyclo[3.1.1]heptane-3,6-diamine;(1R,5S)-3-N,3-N-dimethyl-7-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-6-(2,2,2-trifluoroethyl)-6-azabicyclo[3.1.1]heptane-3,7-diamine.

Molecular Properties

• Compound Name: N-(1-azaspiro[4.5]decan-8-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;N-(2-azaspiro[4.5]decan-8-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;1-[(1R,5S)-3-(dimethylamino)-7-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)-6-azabicyclo[3.1.1]heptan-6-yl]ethanone;(1S,5R)-3-N,3-N-dimethyl-6-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)bicyclo[3.1.1]heptane-3,6-diamine;(1R,5S)-3-N,3-N-dimethyl-7-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-6-(2,2,2-trifluoroethyl)-6-azabicyclo[3.1.1]heptane-3,7-diamine
• PubChem CID: 159432185
• Molecular Formula: C92H121F3N22OS5
• Molecular Weight: 1768.46 g/mol
• Exact Mass: 1766.86
• IUPAC Name: N-(1-azaspiro[4.5]decan-8-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;N-(2-azaspiro[4.5]decan-8-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;1-[(1R,5S)-3-(dimethylamino)-7-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)-6-azabicyclo[3.1.1]heptan-6-yl]ethanone;(1S,5R)-3-N,3-N-dimethyl-6-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)bicyclo[3.1.1]heptane-3,6-diamine;(1R,5S)-3-N,3-N-dimethyl-7-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-6-(2,2,2-trifluoroethyl)-6-azabicyclo[3.1.1]heptane-3,7-diamine
• SMILES: CC(=O)N1[C@@H]2CC(N(C)C)C[C@H]1C2Nc1ncnc2sc3c(c12)CCC3.CN(C)C1C[C@@H]2C(Nc3ncnc4sc5c(c34)CCC5)[C@H](C1)N2CC(F)(F)F.CN(C)C1C[C@@H]2C[C@H](C1)C2Nc1ncnc2sc3c(c12)CCC3.c1nc(NC2CCC3(CCCN3)CC2)c2c3c(sc2n1)CCC3.c1nc(NC2CCC3(CCNC3)CC2)c2c3c(sc2n1)CCC3
• InChI: InChI=1S/C19H24F3N5S.C19H25N5OS.3C18H24N4S/c1-26(2)10-6-12-16(13(7-10)27(12)8-19(20,21)22)25-17-15-11-4-3-5-14(11)28-18(15)24-9-23-17;1-10(25)24-13-7-11(23(2)3)8-14(24)17(13)22-18-16-12-5-4-6-15(12)26-19(16)21-9-20-18;1-22(2)12-7-10-6-11(8-12)16(10)21-17-15-13-4-3-5-14(13)23-18(15)20-9-19-17;1-3-13-14(4-1)23-17-15(13)16(19-11-20-17)22-12-5-8-18(9-6-12)7-2-10-21-18;1-2-13-14(3-1)23-17-15(13)16(20-11-21-17)22-12-4-6-18(7-5-12)8-9-19-10-18/h9-10,12-13,16H,3-8H2,1-2H3,(H,23,24,25);9,11,13-14,17H,4-8H2,1-3H3,(H,20,21,22);9-12,16H,3-8H2,1-2H3,(H,19,20,21);11-12,21H,1-10H2,(H,19,20,22);11-12,19H,1-10H2,(H,20,21,22)/t10?,12-,13+,16?;11?,13-,14+,17?;10-,11+,12?,16?
• InChIKey: LRCSUZXXKUOBNB-KTUCOHFDSA-N
• XLogP: 16.07
• TPSA: 246.38 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 27
• Rotatable Bonds: 14
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1768.46
LogP ≤ 5	16.07
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	27

Frequently Asked Questions

What is the IUPAC name of N-(1-azaspiro[4.5]decan-8-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;N-(2-azaspiro[4.5]decan-8-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;1-[(1R,5S)-3-(dimethylamino)-7-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)-6-azabicyclo[3.1.1]heptan-6-yl]ethanone;(1S,5R)-3-N,3-N-dimethyl-6-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)bicyclo[3.1.1]heptane-3,6-diamine;(1R,5S)-3-N,3-N-dimethyl-7-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-6-(2,2,2-trifluoroethyl)-6-azabicyclo[3.1.1]heptane-3,7-diamine?

The IUPAC name of N-(1-azaspiro[4.5]decan-8-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;N-(2-azaspiro[4.5]decan-8-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;1-[(1R,5S)-3-(dimethylamino)-7-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)-6-azabicyclo[3.1.1]heptan-6-yl]ethanone;(1S,5R)-3-N,3-N-dimethyl-6-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)bicyclo[3.1.1]heptane-3,6-diamine;(1R,5S)-3-N,3-N-dimethyl-7-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-6-(2,2,2-trifluoroethyl)-6-azabicyclo[3.1.1]heptane-3,7-diamine (CID 159432185) is N-(1-azaspiro[4.5]decan-8-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;N-(2-azaspiro[4.5]decan-8-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;1-[(1R,5S)-3-(dimethylamino)-7-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)-6-azabicyclo[3.1.1]heptan-6-yl]ethanone;(1S,5R)-3-N,3-N-dimethyl-6-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)bicyclo[3.1.1]heptane-3,6-diamine;(1R,5S)-3-N,3-N-dimethyl-7-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-6-(2,2,2-trifluoroethyl)-6-azabicyclo[3.1.1]heptane-3,7-diamine.

What is the SMILES notation for N-(1-azaspiro[4.5]decan-8-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;N-(2-azaspiro[4.5]decan-8-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;1-[(1R,5S)-3-(dimethylamino)-7-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)-6-azabicyclo[3.1.1]heptan-6-yl]ethanone;(1S,5R)-3-N,3-N-dimethyl-6-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)bicyclo[3.1.1]heptane-3,6-diamine;(1R,5S)-3-N,3-N-dimethyl-7-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-6-(2,2,2-trifluoroethyl)-6-azabicyclo[3.1.1]heptane-3,7-diamine?

The canonical SMILES for N-(1-azaspiro[4.5]decan-8-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;N-(2-azaspiro[4.5]decan-8-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;1-[(1R,5S)-3-(dimethylamino)-7-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)-6-azabicyclo[3.1.1]heptan-6-yl]ethanone;(1S,5R)-3-N,3-N-dimethyl-6-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)bicyclo[3.1.1]heptane-3,6-diamine;(1R,5S)-3-N,3-N-dimethyl-7-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-6-(2,2,2-trifluoroethyl)-6-azabicyclo[3.1.1]heptane-3,7-diamine is CC(=O)N1[C@@H]2CC(N(C)C)C[C@H]1C2Nc1ncnc2sc3c(c12)CCC3.CN(C)C1C[C@@H]2C(Nc3ncnc4sc5c(c34)CCC5)[C@H](C1)N2CC(F)(F)F.CN(C)C1C[C@@H]2C[C@H](C1)C2Nc1ncnc2sc3c(c12)CCC3.c1nc(NC2CCC3(CCCN3)CC2)c2c3c(sc2n1)CCC3.c1nc(NC2CCC3(CCNC3)CC2)c2c3c(sc2n1)CCC3.

What is the InChIKey of N-(1-azaspiro[4.5]decan-8-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;N-(2-azaspiro[4.5]decan-8-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;1-[(1R,5S)-3-(dimethylamino)-7-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)-6-azabicyclo[3.1.1]heptan-6-yl]ethanone;(1S,5R)-3-N,3-N-dimethyl-6-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)bicyclo[3.1.1]heptane-3,6-diamine;(1R,5S)-3-N,3-N-dimethyl-7-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-6-(2,2,2-trifluoroethyl)-6-azabicyclo[3.1.1]heptane-3,7-diamine?

The InChIKey is LRCSUZXXKUOBNB-KTUCOHFDSA-N. The full InChI is InChI=1S/C19H24F3N5S.C19H25N5OS.3C18H24N4S/c1-26(2)10-6-12-16(13(7-10)27(12)8-19(20,21)22)25-17-15-11-4-3-5-14(11)28-18(15)24-9-23-17;1-10(25)24-13-7-11(23(2)3)8-14(24)17(13)22-18-16-12-5-4-6-15(12)26-19(16)21-9-20-18;1-22(2)12-7-10-6-11(8-12)16(10)21-17-15-13-4-3-5-14(13)23-18(15)20-9-19-17;1-3-13-14(4-1)23-17-15(13)16(19-11-20-17)22-12-5-8-18(9-6-12)7-2-10-21-18;1-2-13-14(3-1)23-17-15(13)16(20-11-21-17)22-12-4-6-18(7-5-12)8-9-19-10-18/h9-10,12-13,16H,3-8H2,1-2H3,(H,23,24,25);9,11,13-14,17H,4-8H2,1-3H3,(H,20,21,22);9-12,16H,3-8H2,1-2H3,(H,19,20,21);11-12,21H,1-10H2,(H,19,20,22);11-12,19H,1-10H2,(H,20,21,22)/t10?,12-,13+,16?;11?,13-,14+,17?;10-,11+,12?,16?;;.

What are the key properties of N-(1-azaspiro[4.5]decan-8-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;N-(2-azaspiro[4.5]decan-8-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;1-[(1R,5S)-3-(dimethylamino)-7-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)-6-azabicyclo[3.1.1]heptan-6-yl]ethanone;(1S,5R)-3-N,3-N-dimethyl-6-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)bicyclo[3.1.1]heptane-3,6-diamine;(1R,5S)-3-N,3-N-dimethyl-7-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-6-(2,2,2-trifluoroethyl)-6-azabicyclo[3.1.1]heptane-3,7-diamine?

N-(1-azaspiro[4.5]decan-8-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;N-(2-azaspiro[4.5]decan-8-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;1-[(1R,5S)-3-(dimethylamino)-7-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)-6-azabicyclo[3.1.1]heptan-6-yl]ethanone;(1S,5R)-3-N,3-N-dimethyl-6-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)bicyclo[3.1.1]heptane-3,6-diamine;(1R,5S)-3-N,3-N-dimethyl-7-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-6-(2,2,2-trifluoroethyl)-6-azabicyclo[3.1.1]heptane-3,7-diamine has a molecular weight of 1768.46 g/mol, XLogP of 16.07, 14 rotatable bonds, 7 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-azaspiro[4.5]decan-8-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;N-(2-azaspiro[4.5]decan-8-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;1-[(1R,5S)-3-(dimethylamino)-7-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)-6-azabicyclo[3.1.1]heptan-6-yl]ethanone;(1S,5R)-3-N,3-N-dimethyl-6-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)bicyclo[3.1.1]heptane-3,6-diamine;(1R,5S)-3-N,3-N-dimethyl-7-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-6-(2,2,2-trifluoroethyl)-6-azabicyclo[3.1.1]heptane-3,7-diamine is sourced from PubChem (CID 159432185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).