N-[1-[2-[5-[3-[4-[4-[[4-[5-[1-[(2,6-dimethylidenepiperidin-3-yl)-methylamino]ethenyl]-4-ethenyl-2-fluorophenyl]piperazin-1-yl]methyl]piperidin-1-yl]butyl]-2-methylphenyl]-6-ethenyl-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine

C64H74FN9S — CID 170363174

IUPACN-[1-[2-[5-[3-[4-[4-[[4-[5-[1-[(2,6-dimethylidenepiperidin-3-yl)-methylamino]ethenyl]-4-ethenyl-2-fluorophenyl]piperazin-1-yl]methyl]piperidin-1-yl]butyl]-2-methylphenyl]-6-ethenyl-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine
SMILESC=Cc1cc(F)c(N2CCN(CC3CCN(CCCCc4cccc(-c5ccc(N6CCc7cccc(C(=C)Nc8nc9ccccc9s8)c7C6)nc5C=C)c4C)CC3)CC2)cc1C(=C)N(C)C1CCC(=C)NC1=C
InChIInChI=1S/C64H74FN9S/c1-9-49-39-57(65)61(40-55(49)47(7)70(8)60-26-24-43(3)66-46(60)6)73-37-35-72(36-38-73)41-48-28-32-71(33-29-48)31-14-13-17-50-18-15-20-52(44(50)4)54-25-27-63(68-58(54)10-2)74-34-30-51-19-16-21-53(56(51)42-74)45(5)67-64-69-59-22-11-12-23-62(59)75-64/h9-12,15-16,18-23,25,27,39-40,48,60,66H,1-3,5-7,13-14,17,24,26,28-38,41-42H2,4,8H3,(H,67,69)
InChIKeyKHDNFKRMAKLXFK-UHFFFAOYSA-N
MW1020.42 g/mol
LogP13.28
Rot. Bonds18

About N-[1-[2-[5-[3-[4-[4-[[4-[5-[1-[(2,6-dimethylidenepiperidin-3-yl)-methylamino]ethenyl]-4-ethenyl-2-fluorophenyl]piperazin-1-yl]methyl]piperidin-1-yl]butyl]-2-methylphenyl]-6-ethenyl-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine

N-[1-[2-[5-[3-[4-[4-[[4-[5-[1-[(2,6-dimethylidenepiperidin-3-yl)-methylamino]ethenyl]-4-ethenyl-2-fluorophenyl]piperazin-1-yl]methyl]piperidin-1-yl]butyl]-2-methylphenyl]-6-ethenyl-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine (PubChem CID 170363174) has the molecular formula C64H74FN9S and a molecular weight of 1020.42 g/mol. Its IUPAC name is N-[1-[2-[5-[3-[4-[4-[[4-[5-[1-[(2,6-dimethylidenepiperidin-3-yl)-methylamino]ethenyl]-4-ethenyl-2-fluorophenyl]piperazin-1-yl]methyl]piperidin-1-yl]butyl]-2-methylphenyl]-6-ethenyl-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-[1-[2-[5-[3-[4-[4-[[4-[5-[1-[(2,6-dimethylidenepiperidin-3-yl)-methylamino]ethenyl]-4-ethenyl-2-fluorophenyl]piperazin-1-yl]methyl]piperidin-1-yl]butyl]-2-methylphenyl]-6-ethenyl-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine
PubChem CID170363174
Molecular FormulaC64H74FN9S
Molecular Weight1020.42 g/mol
Exact Mass1019.58
IUPAC NameN-[1-[2-[5-[3-[4-[4-[[4-[5-[1-[(2,6-dimethylidenepiperidin-3-yl)-methylamino]ethenyl]-4-ethenyl-2-fluorophenyl]piperazin-1-yl]methyl]piperidin-1-yl]butyl]-2-methylphenyl]-6-ethenyl-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine
SMILESC=Cc1cc(F)c(N2CCN(CC3CCN(CCCCc4cccc(-c5ccc(N6CCc7cccc(C(=C)Nc8nc9ccccc9s8)c7C6)nc5C=C)c4C)CC3)CC2)cc1C(=C)N(C)C1CCC(=C)NC1=C
InChIInChI=1S/C64H74FN9S/c1-9-49-39-57(65)61(40-55(49)47(7)70(8)60-26-24-43(3)66-46(60)6)73-37-35-72(36-38-73)41-48-28-32-71(33-29-48)31-14-13-17-50-18-15-20-52(44(50)4)54-25-27-63(68-58(54)10-2)74-34-30-51-19-16-21-53(56(51)42-74)45(5)67-64-69-59-22-11-12-23-62(59)75-64/h9-12,15-16,18-23,25,27,39-40,48,60,66H,1-3,5-7,13-14,17,24,26,28-38,41-42H2,4,8H3,(H,67,69)
InChIKeyKHDNFKRMAKLXFK-UHFFFAOYSA-N
XLogP13.28
TPSA66.04 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001020.42
LogP ≤ 513.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[1-[2-[5-[3-[4-[4-[[4-[5-[1-[(2,6-dimethylidenepiperidin-3-yl)-methylamino]ethenyl]-4-ethenyl-2-fluorophenyl]piperazin-1-yl]methyl]piperidin-1-yl]butyl]-2-methylphenyl]-6-ethenyl-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine 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-[1-[2-[5-[3-[4-[4-[[4-[5-[1-[(2,6-dimethylidenepiperidin-3-yl)-methylamino]ethenyl]-4-ethenyl-2-fluorophenyl]piperazin-1-yl]methyl]piperidin-1-yl]butyl]-2-methylphenyl]-6-ethenyl-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine?
The IUPAC name of N-[1-[2-[5-[3-[4-[4-[[4-[5-[1-[(2,6-dimethylidenepiperidin-3-yl)-methylamino]ethenyl]-4-ethenyl-2-fluorophenyl]piperazin-1-yl]methyl]piperidin-1-yl]butyl]-2-methylphenyl]-6-ethenyl-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine (CID 170363174) is N-[1-[2-[5-[3-[4-[4-[[4-[5-[1-[(2,6-dimethylidenepiperidin-3-yl)-methylamino]ethenyl]-4-ethenyl-2-fluorophenyl]piperazin-1-yl]methyl]piperidin-1-yl]butyl]-2-methylphenyl]-6-ethenyl-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-[1-[2-[5-[3-[4-[4-[[4-[5-[1-[(2,6-dimethylidenepiperidin-3-yl)-methylamino]ethenyl]-4-ethenyl-2-fluorophenyl]piperazin-1-yl]methyl]piperidin-1-yl]butyl]-2-methylphenyl]-6-ethenyl-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine?
The canonical SMILES for N-[1-[2-[5-[3-[4-[4-[[4-[5-[1-[(2,6-dimethylidenepiperidin-3-yl)-methylamino]ethenyl]-4-ethenyl-2-fluorophenyl]piperazin-1-yl]methyl]piperidin-1-yl]butyl]-2-methylphenyl]-6-ethenyl-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine is C=Cc1cc(F)c(N2CCN(CC3CCN(CCCCc4cccc(-c5ccc(N6CCc7cccc(C(=C)Nc8nc9ccccc9s8)c7C6)nc5C=C)c4C)CC3)CC2)cc1C(=C)N(C)C1CCC(=C)NC1=C.
What is the InChIKey of N-[1-[2-[5-[3-[4-[4-[[4-[5-[1-[(2,6-dimethylidenepiperidin-3-yl)-methylamino]ethenyl]-4-ethenyl-2-fluorophenyl]piperazin-1-yl]methyl]piperidin-1-yl]butyl]-2-methylphenyl]-6-ethenyl-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine?
The InChIKey is KHDNFKRMAKLXFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H74FN9S/c1-9-49-39-57(65)61(40-55(49)47(7)70(8)60-26-24-43(3)66-46(60)6)73-37-35-72(36-38-73)41-48-28-32-71(33-29-48)31-14-13-17-50-18-15-20-52(44(50)4)54-25-27-63(68-58(54)10-2)74-34-30-51-19-16-21-53(56(51)42-74)45(5)67-64-69-59-22-11-12-23-62(59)75-64/h9-12,15-16,18-23,25,27,39-40,48,60,66H,1-3,5-7,13-14,17,24,26,28-38,41-42H2,4,8H3,(H,67,69).
What are the key properties of N-[1-[2-[5-[3-[4-[4-[[4-[5-[1-[(2,6-dimethylidenepiperidin-3-yl)-methylamino]ethenyl]-4-ethenyl-2-fluorophenyl]piperazin-1-yl]methyl]piperidin-1-yl]butyl]-2-methylphenyl]-6-ethenyl-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine?
N-[1-[2-[5-[3-[4-[4-[[4-[5-[1-[(2,6-dimethylidenepiperidin-3-yl)-methylamino]ethenyl]-4-ethenyl-2-fluorophenyl]piperazin-1-yl]methyl]piperidin-1-yl]butyl]-2-methylphenyl]-6-ethenyl-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine has a molecular weight of 1020.42 g/mol, XLogP of 13.28, 18 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-[5-[3-[4-[4-[[4-[5-[1-[(2,6-dimethylidenepiperidin-3-yl)-methylamino]ethenyl]-4-ethenyl-2-fluorophenyl]piperazin-1-yl]methyl]piperidin-1-yl]butyl]-2-methylphenyl]-6-ethenyl-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 170363174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).