N-tert-butyl-6-[4-(5-ethenyl-4,5-dihydro-1H-pyrazol-4-yl)-2,5,6,7-tetrahydro-1H-cyclopenta[c]pyridin-1-yl]-4a,8a-dihydroimidazo[2,1-b][1,3]benzothiazol-1-amine;N-tert-butyl-2-ethenyl-3-[(E)-2-(9-methyl-8-propyl-3a,6,7,9b-tetrahydro-3H-pyrazolo[4,3-f]quinolin-7-yl)ethenyl]imidazol-4-amine;6-[4-(5-ethenyl-1H-pyrazol-4-yl)-2,5,6,7-tetrahydro-1H-cyclopenta[c]pyridin-1-yl]imidazo[2,1-b][1,3]benzothiazol-1-amine;1-(methylideneamino)-N-[(E)-2-(9-methyl-8-propyl-3a,9b-dihydro-3H-pyrazolo[4,3-f]quinolin-7-yl)ethenyl]-2-phenylethanamine;hydrofluoride

C98H116FN23S2 — CID 163613887

About N-tert-butyl-6-[4-(5-ethenyl-4,5-dihydro-1H-pyrazol-4-yl)-2,5,6,7-tetrahydro-1H-cyclopenta[c]pyridin-1-yl]-4a,8a-dihydroimidazo[2,1-b][1,3]benzothiazol-1-amine;N-tert-butyl-2-ethenyl-3-[(E)-2-(9-methyl-8-propyl-3a,6,7,9b-tetrahydro-3H-pyrazolo[4,3-f]quinolin-7-yl)ethenyl]imidazol-4-amine;6-[4-(5-ethenyl-1H-pyrazol-4-yl)-2,5,6,7-tetrahydro-1H-cyclopenta[c]pyridin-1-yl]imidazo[2,1-b][1,3]benzothiazol-1-amine;1-(methylideneamino)-N-[(E)-2-(9-methyl-8-propyl-3a,9b-dihydro-3H-pyrazolo[4,3-f]quinolin-7-yl)ethenyl]-2-phenylethanamine;hydrofluoride

N-tert-butyl-6-[4-(5-ethenyl-4,5-dihydro-1H-pyrazol-4-yl)-2,5,6,7-tetrahydro-1H-cyclopenta[c]pyridin-1-yl]-4a,8a-dihydroimidazo[2,1-b][1,3]benzothiazol-1-amine;N-tert-butyl-2-ethenyl-3-[(E)-2-(9-methyl-8-propyl-3a,6,7,9b-tetrahydro-3H-pyrazolo[4,3-f]quinolin-7-yl)ethenyl]imidazol-4-amine;6-[4-(5-ethenyl-1H-pyrazol-4-yl)-2,5,6,7-tetrahydro-1H-cyclopenta[c]pyridin-1-yl]imidazo[2,1-b][1,3]benzothiazol-1-amine;1-(methylideneamino)-N-[(E)-2-(9-methyl-8-propyl-3a,9b-dihydro-3H-pyrazolo[4,3-f]quinolin-7-yl)ethenyl]-2-phenylethanamine;hydrofluoride (PubChem CID 163613887) has the molecular formula C98H116FN23S2 and a molecular weight of 1699.30 g/mol. Its IUPAC name is N-tert-butyl-6-[4-(5-ethenyl-4,5-dihydro-1H-pyrazol-4-yl)-2,5,6,7-tetrahydro-1H-cyclopenta[c]pyridin-1-yl]-4a,8a-dihydroimidazo[2,1-b][1,3]benzothiazol-1-amine;N-tert-butyl-2-ethenyl-3-[(E)-2-(9-methyl-8-propyl-3a,6,7,9b-tetrahydro-3H-pyrazolo[4,3-f]quinolin-7-yl)ethenyl]imidazol-4-amine;6-[4-(5-ethenyl-1H-pyrazol-4-yl)-2,5,6,7-tetrahydro-1H-cyclopenta[c]pyridin-1-yl]imidazo[2,1-b][1,3]benzothiazol-1-amine;1-(methylideneamino)-N-[(E)-2-(9-methyl-8-propyl-3a,9b-dihydro-3H-pyrazolo[4,3-f]quinolin-7-yl)ethenyl]-2-phenylethanamine;hydrofluoride.

Molecular Properties

• Compound Name: N-tert-butyl-6-[4-(5-ethenyl-4,5-dihydro-1H-pyrazol-4-yl)-2,5,6,7-tetrahydro-1H-cyclopenta[c]pyridin-1-yl]-4a,8a-dihydroimidazo[2,1-b][1,3]benzothiazol-1-amine;N-tert-butyl-2-ethenyl-3-[(E)-2-(9-methyl-8-propyl-3a,6,7,9b-tetrahydro-3H-pyrazolo[4,3-f]quinolin-7-yl)ethenyl]imidazol-4-amine;6-[4-(5-ethenyl-1H-pyrazol-4-yl)-2,5,6,7-tetrahydro-1H-cyclopenta[c]pyridin-1-yl]imidazo[2,1-b][1,3]benzothiazol-1-amine;1-(methylideneamino)-N-[(E)-2-(9-methyl-8-propyl-3a,9b-dihydro-3H-pyrazolo[4,3-f]quinolin-7-yl)ethenyl]-2-phenylethanamine;hydrofluoride
• PubChem CID: 163613887
• Molecular Formula: C98H116FN23S2
• Molecular Weight: 1699.30 g/mol
• Exact Mass: 1697.92
• IUPAC Name: N-tert-butyl-6-[4-(5-ethenyl-4,5-dihydro-1H-pyrazol-4-yl)-2,5,6,7-tetrahydro-1H-cyclopenta[c]pyridin-1-yl]-4a,8a-dihydroimidazo[2,1-b][1,3]benzothiazol-1-amine;N-tert-butyl-2-ethenyl-3-[(E)-2-(9-methyl-8-propyl-3a,6,7,9b-tetrahydro-3H-pyrazolo[4,3-f]quinolin-7-yl)ethenyl]imidazol-4-amine;6-[4-(5-ethenyl-1H-pyrazol-4-yl)-2,5,6,7-tetrahydro-1H-cyclopenta[c]pyridin-1-yl]imidazo[2,1-b][1,3]benzothiazol-1-amine;1-(methylideneamino)-N-[(E)-2-(9-methyl-8-propyl-3a,9b-dihydro-3H-pyrazolo[4,3-f]quinolin-7-yl)ethenyl]-2-phenylethanamine;hydrofluoride
• SMILES: C=CC1NN=CC1C1=CNC(C2=CC3Sc4ncc(NC(C)(C)C)n4C3C=C2)C2=C1CCC2.C=Cc1[nH]ncc1C1=CNC(c2ccc3c(c2)sc2ncc(N)n23)C2=C1CCC2.C=Cc1ncc(NC(C)(C)C)n1/C=C/C1NC2=C(C(C)=C1CCC)C1C=NNC1C=C2.C=NC(Cc1ccccc1)N/C=C/c1nc2c(c(C)c1CCC)C1C=NNC1C=C2.F
• InChI: InChI=1S/C26H32N6S.C25H34N6.C25H29N5.C22H20N6S.FH/c1-5-20-19(13-29-31-20)18-12-27-24(17-8-6-7-16(17)18)15-9-10-21-22(11-15)33-25-28-14-23(32(21)25)30-26(2,3)4;1-7-9-17-16(3)24-18-14-27-30-20(18)10-11-21(24)28-19(17)12-13-31-22(8-2)26-15-23(31)29-25(4,5)6;1-4-8-19-17(2)25-20-16-28-30-22(20)11-12-23(25)29-21(19)13-14-27-24(26-3)15-18-9-6-5-7-10-18;1-2-17-16(10-26-27-17)15-9-24-21(14-5-3-4-13(14)15)12-6-7-18-19(8-12)29-22-25-11-20(23)28(18)22;/h5,9-14,19-22,24,27,30-31H,1,6-8H2,2-4H3;8,10-15,18-20,28-30H,2,7,9H2,1,3-6H3;5-7,9-14,16,20,22,24,27,30H,3-4,8,15H2,1-2H3;2,6-11,21,24H,1,3-5,23H2,(H,26,27);1H/b;13-12+;14-13+
• InChIKey: HIHWGLDIVOMVOZ-PGKSDQSVSA-N
• XLogP: 18.45
• TPSA: 278.24 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 24
• Rotatable Bonds: 21
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1699.30
LogP ≤ 5	18.45
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-6-[4-(5-ethenyl-4,5-dihydro-1H-pyrazol-4-yl)-2,5,6,7-tetrahydro-1H-cyclopenta[c]pyridin-1-yl]-4a,8a-dihydroimidazo[2,1-b][1,3]benzothiazol-1-amine;N-tert-butyl-2-ethenyl-3-[(E)-2-(9-methyl-8-propyl-3a,6,7,9b-tetrahydro-3H-pyrazolo[4,3-f]quinolin-7-yl)ethenyl]imidazol-4-amine;6-[4-(5-ethenyl-1H-pyrazol-4-yl)-2,5,6,7-tetrahydro-1H-cyclopenta[c]pyridin-1-yl]imidazo[2,1-b][1,3]benzothiazol-1-amine;1-(methylideneamino)-N-[(E)-2-(9-methyl-8-propyl-3a,9b-dihydro-3H-pyrazolo[4,3-f]quinolin-7-yl)ethenyl]-2-phenylethanamine;hydrofluoride?

The IUPAC name of N-tert-butyl-6-[4-(5-ethenyl-4,5-dihydro-1H-pyrazol-4-yl)-2,5,6,7-tetrahydro-1H-cyclopenta[c]pyridin-1-yl]-4a,8a-dihydroimidazo[2,1-b][1,3]benzothiazol-1-amine;N-tert-butyl-2-ethenyl-3-[(E)-2-(9-methyl-8-propyl-3a,6,7,9b-tetrahydro-3H-pyrazolo[4,3-f]quinolin-7-yl)ethenyl]imidazol-4-amine;6-[4-(5-ethenyl-1H-pyrazol-4-yl)-2,5,6,7-tetrahydro-1H-cyclopenta[c]pyridin-1-yl]imidazo[2,1-b][1,3]benzothiazol-1-amine;1-(methylideneamino)-N-[(E)-2-(9-methyl-8-propyl-3a,9b-dihydro-3H-pyrazolo[4,3-f]quinolin-7-yl)ethenyl]-2-phenylethanamine;hydrofluoride (CID 163613887) is N-tert-butyl-6-[4-(5-ethenyl-4,5-dihydro-1H-pyrazol-4-yl)-2,5,6,7-tetrahydro-1H-cyclopenta[c]pyridin-1-yl]-4a,8a-dihydroimidazo[2,1-b][1,3]benzothiazol-1-amine;N-tert-butyl-2-ethenyl-3-[(E)-2-(9-methyl-8-propyl-3a,6,7,9b-tetrahydro-3H-pyrazolo[4,3-f]quinolin-7-yl)ethenyl]imidazol-4-amine;6-[4-(5-ethenyl-1H-pyrazol-4-yl)-2,5,6,7-tetrahydro-1H-cyclopenta[c]pyridin-1-yl]imidazo[2,1-b][1,3]benzothiazol-1-amine;1-(methylideneamino)-N-[(E)-2-(9-methyl-8-propyl-3a,9b-dihydro-3H-pyrazolo[4,3-f]quinolin-7-yl)ethenyl]-2-phenylethanamine;hydrofluoride.

What is the SMILES notation for N-tert-butyl-6-[4-(5-ethenyl-4,5-dihydro-1H-pyrazol-4-yl)-2,5,6,7-tetrahydro-1H-cyclopenta[c]pyridin-1-yl]-4a,8a-dihydroimidazo[2,1-b][1,3]benzothiazol-1-amine;N-tert-butyl-2-ethenyl-3-[(E)-2-(9-methyl-8-propyl-3a,6,7,9b-tetrahydro-3H-pyrazolo[4,3-f]quinolin-7-yl)ethenyl]imidazol-4-amine;6-[4-(5-ethenyl-1H-pyrazol-4-yl)-2,5,6,7-tetrahydro-1H-cyclopenta[c]pyridin-1-yl]imidazo[2,1-b][1,3]benzothiazol-1-amine;1-(methylideneamino)-N-[(E)-2-(9-methyl-8-propyl-3a,9b-dihydro-3H-pyrazolo[4,3-f]quinolin-7-yl)ethenyl]-2-phenylethanamine;hydrofluoride?

The canonical SMILES for N-tert-butyl-6-[4-(5-ethenyl-4,5-dihydro-1H-pyrazol-4-yl)-2,5,6,7-tetrahydro-1H-cyclopenta[c]pyridin-1-yl]-4a,8a-dihydroimidazo[2,1-b][1,3]benzothiazol-1-amine;N-tert-butyl-2-ethenyl-3-[(E)-2-(9-methyl-8-propyl-3a,6,7,9b-tetrahydro-3H-pyrazolo[4,3-f]quinolin-7-yl)ethenyl]imidazol-4-amine;6-[4-(5-ethenyl-1H-pyrazol-4-yl)-2,5,6,7-tetrahydro-1H-cyclopenta[c]pyridin-1-yl]imidazo[2,1-b][1,3]benzothiazol-1-amine;1-(methylideneamino)-N-[(E)-2-(9-methyl-8-propyl-3a,9b-dihydro-3H-pyrazolo[4,3-f]quinolin-7-yl)ethenyl]-2-phenylethanamine;hydrofluoride is C=CC1NN=CC1C1=CNC(C2=CC3Sc4ncc(NC(C)(C)C)n4C3C=C2)C2=C1CCC2.C=Cc1[nH]ncc1C1=CNC(c2ccc3c(c2)sc2ncc(N)n23)C2=C1CCC2.C=Cc1ncc(NC(C)(C)C)n1/C=C/C1NC2=C(C(C)=C1CCC)C1C=NNC1C=C2.C=NC(Cc1ccccc1)N/C=C/c1nc2c(c(C)c1CCC)C1C=NNC1C=C2.F.

What is the InChIKey of N-tert-butyl-6-[4-(5-ethenyl-4,5-dihydro-1H-pyrazol-4-yl)-2,5,6,7-tetrahydro-1H-cyclopenta[c]pyridin-1-yl]-4a,8a-dihydroimidazo[2,1-b][1,3]benzothiazol-1-amine;N-tert-butyl-2-ethenyl-3-[(E)-2-(9-methyl-8-propyl-3a,6,7,9b-tetrahydro-3H-pyrazolo[4,3-f]quinolin-7-yl)ethenyl]imidazol-4-amine;6-[4-(5-ethenyl-1H-pyrazol-4-yl)-2,5,6,7-tetrahydro-1H-cyclopenta[c]pyridin-1-yl]imidazo[2,1-b][1,3]benzothiazol-1-amine;1-(methylideneamino)-N-[(E)-2-(9-methyl-8-propyl-3a,9b-dihydro-3H-pyrazolo[4,3-f]quinolin-7-yl)ethenyl]-2-phenylethanamine;hydrofluoride?

The InChIKey is HIHWGLDIVOMVOZ-PGKSDQSVSA-N. The full InChI is InChI=1S/C26H32N6S.C25H34N6.C25H29N5.C22H20N6S.FH/c1-5-20-19(13-29-31-20)18-12-27-24(17-8-6-7-16(17)18)15-9-10-21-22(11-15)33-25-28-14-23(32(21)25)30-26(2,3)4;1-7-9-17-16(3)24-18-14-27-30-20(18)10-11-21(24)28-19(17)12-13-31-22(8-2)26-15-23(31)29-25(4,5)6;1-4-8-19-17(2)25-20-16-28-30-22(20)11-12-23(25)29-21(19)13-14-27-24(26-3)15-18-9-6-5-7-10-18;1-2-17-16(10-26-27-17)15-9-24-21(14-5-3-4-13(14)15)12-6-7-18-19(8-12)29-22-25-11-20(23)28(18)22;/h5,9-14,19-22,24,27,30-31H,1,6-8H2,2-4H3;8,10-15,18-20,28-30H,2,7,9H2,1,3-6H3;5-7,9-14,16,20,22,24,27,30H,3-4,8,15H2,1-2H3;2,6-11,21,24H,1,3-5,23H2,(H,26,27);1H/b;13-12+;14-13+;;.

What are the key properties of N-tert-butyl-6-[4-(5-ethenyl-4,5-dihydro-1H-pyrazol-4-yl)-2,5,6,7-tetrahydro-1H-cyclopenta[c]pyridin-1-yl]-4a,8a-dihydroimidazo[2,1-b][1,3]benzothiazol-1-amine;N-tert-butyl-2-ethenyl-3-[(E)-2-(9-methyl-8-propyl-3a,6,7,9b-tetrahydro-3H-pyrazolo[4,3-f]quinolin-7-yl)ethenyl]imidazol-4-amine;6-[4-(5-ethenyl-1H-pyrazol-4-yl)-2,5,6,7-tetrahydro-1H-cyclopenta[c]pyridin-1-yl]imidazo[2,1-b][1,3]benzothiazol-1-amine;1-(methylideneamino)-N-[(E)-2-(9-methyl-8-propyl-3a,9b-dihydro-3H-pyrazolo[4,3-f]quinolin-7-yl)ethenyl]-2-phenylethanamine;hydrofluoride?

N-tert-butyl-6-[4-(5-ethenyl-4,5-dihydro-1H-pyrazol-4-yl)-2,5,6,7-tetrahydro-1H-cyclopenta[c]pyridin-1-yl]-4a,8a-dihydroimidazo[2,1-b][1,3]benzothiazol-1-amine;N-tert-butyl-2-ethenyl-3-[(E)-2-(9-methyl-8-propyl-3a,6,7,9b-tetrahydro-3H-pyrazolo[4,3-f]quinolin-7-yl)ethenyl]imidazol-4-amine;6-[4-(5-ethenyl-1H-pyrazol-4-yl)-2,5,6,7-tetrahydro-1H-cyclopenta[c]pyridin-1-yl]imidazo[2,1-b][1,3]benzothiazol-1-amine;1-(methylideneamino)-N-[(E)-2-(9-methyl-8-propyl-3a,9b-dihydro-3H-pyrazolo[4,3-f]quinolin-7-yl)ethenyl]-2-phenylethanamine;hydrofluoride has a molecular weight of 1699.30 g/mol, XLogP of 18.45, 21 rotatable bonds, 11 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-6-[4-(5-ethenyl-4,5-dihydro-1H-pyrazol-4-yl)-2,5,6,7-tetrahydro-1H-cyclopenta[c]pyridin-1-yl]-4a,8a-dihydroimidazo[2,1-b][1,3]benzothiazol-1-amine;N-tert-butyl-2-ethenyl-3-[(E)-2-(9-methyl-8-propyl-3a,6,7,9b-tetrahydro-3H-pyrazolo[4,3-f]quinolin-7-yl)ethenyl]imidazol-4-amine;6-[4-(5-ethenyl-1H-pyrazol-4-yl)-2,5,6,7-tetrahydro-1H-cyclopenta[c]pyridin-1-yl]imidazo[2,1-b][1,3]benzothiazol-1-amine;1-(methylideneamino)-N-[(E)-2-(9-methyl-8-propyl-3a,9b-dihydro-3H-pyrazolo[4,3-f]quinolin-7-yl)ethenyl]-2-phenylethanamine;hydrofluoride is sourced from PubChem (CID 163613887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).