N-[1-[2-[5-[3-[8-[4-[6-fluoro-2-[2-(methylamino)hepta-1,6-dien-3-yl]-1,3-dimethylideneisoindol-5-yl]piperazin-1-yl]octyl]-2-methylphenyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine

C60H69FN8S — CID 170363565

IUPACN-[1-[2-[5-[3-[8-[4-[6-fluoro-2-[2-(methylamino)hepta-1,6-dien-3-yl]-1,3-dimethylideneisoindol-5-yl]piperazin-1-yl]octyl]-2-methylphenyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine
SMILESC=CCCC(C(=C)NC)n1c(=C)c2cc(F)c(N3CCN(CCCCCCCCc4cccc(-c5ccc(N6CCc7cccc(C(=C)Nc8nc9ccccc9s8)c7C6)nc5)c4C)CC3)cc2c1=C
InChIInChI=1S/C60H69FN8S/c1-8-9-26-56(43(4)62-7)69-44(5)51-37-54(61)57(38-52(51)45(69)6)67-35-33-66(34-36-67)31-17-13-11-10-12-14-20-46-21-18-23-49(41(46)2)48-28-29-59(63-39-48)68-32-30-47-22-19-24-50(53(47)40-68)42(3)64-60-65-55-25-15-16-27-58(55)70-60/h8,15-16,18-19,21-25,27-29,37-39,56,62H,1,3-6,9-14,17,20,26,30-36,40H2,2,7H3,(H,64,65)
InChIKeyPBMHIEIBARQTER-UHFFFAOYSA-N
MW953.33 g/mol
LogP12.17
Rot. Bonds21

About N-[1-[2-[5-[3-[8-[4-[6-fluoro-2-[2-(methylamino)hepta-1,6-dien-3-yl]-1,3-dimethylideneisoindol-5-yl]piperazin-1-yl]octyl]-2-methylphenyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine

N-[1-[2-[5-[3-[8-[4-[6-fluoro-2-[2-(methylamino)hepta-1,6-dien-3-yl]-1,3-dimethylideneisoindol-5-yl]piperazin-1-yl]octyl]-2-methylphenyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine (PubChem CID 170363565) has the molecular formula C60H69FN8S and a molecular weight of 953.33 g/mol. Its IUPAC name is N-[1-[2-[5-[3-[8-[4-[6-fluoro-2-[2-(methylamino)hepta-1,6-dien-3-yl]-1,3-dimethylideneisoindol-5-yl]piperazin-1-yl]octyl]-2-methylphenyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-[1-[2-[5-[3-[8-[4-[6-fluoro-2-[2-(methylamino)hepta-1,6-dien-3-yl]-1,3-dimethylideneisoindol-5-yl]piperazin-1-yl]octyl]-2-methylphenyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine
PubChem CID170363565
Molecular FormulaC60H69FN8S
Molecular Weight953.33 g/mol
Exact Mass952.53
IUPAC NameN-[1-[2-[5-[3-[8-[4-[6-fluoro-2-[2-(methylamino)hepta-1,6-dien-3-yl]-1,3-dimethylideneisoindol-5-yl]piperazin-1-yl]octyl]-2-methylphenyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine
SMILESC=CCCC(C(=C)NC)n1c(=C)c2cc(F)c(N3CCN(CCCCCCCCc4cccc(-c5ccc(N6CCc7cccc(C(=C)Nc8nc9ccccc9s8)c7C6)nc5)c4C)CC3)cc2c1=C
InChIInChI=1S/C60H69FN8S/c1-8-9-26-56(43(4)62-7)69-44(5)51-37-54(61)57(38-52(51)45(69)6)67-35-33-66(34-36-67)31-17-13-11-10-12-14-20-46-21-18-23-49(41(46)2)48-28-29-59(63-39-48)68-32-30-47-22-19-24-50(53(47)40-68)42(3)64-60-65-55-25-15-16-27-58(55)70-60/h8,15-16,18-19,21-25,27-29,37-39,56,62H,1,3-6,9-14,17,20,26,30-36,40H2,2,7H3,(H,64,65)
InChIKeyPBMHIEIBARQTER-UHFFFAOYSA-N
XLogP12.17
TPSA64.49 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500953.33
LogP ≤ 512.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[1-[2-[5-[3-[8-[4-[6-fluoro-2-[2-(methylamino)hepta-1,6-dien-3-yl]-1,3-dimethylideneisoindol-5-yl]piperazin-1-yl]octyl]-2-methylphenyl]-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-[8-[4-[6-fluoro-2-[2-(methylamino)hepta-1,6-dien-3-yl]-1,3-dimethylideneisoindol-5-yl]piperazin-1-yl]octyl]-2-methylphenyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine?
The IUPAC name of N-[1-[2-[5-[3-[8-[4-[6-fluoro-2-[2-(methylamino)hepta-1,6-dien-3-yl]-1,3-dimethylideneisoindol-5-yl]piperazin-1-yl]octyl]-2-methylphenyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine (CID 170363565) is N-[1-[2-[5-[3-[8-[4-[6-fluoro-2-[2-(methylamino)hepta-1,6-dien-3-yl]-1,3-dimethylideneisoindol-5-yl]piperazin-1-yl]octyl]-2-methylphenyl]-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-[8-[4-[6-fluoro-2-[2-(methylamino)hepta-1,6-dien-3-yl]-1,3-dimethylideneisoindol-5-yl]piperazin-1-yl]octyl]-2-methylphenyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine?
The canonical SMILES for N-[1-[2-[5-[3-[8-[4-[6-fluoro-2-[2-(methylamino)hepta-1,6-dien-3-yl]-1,3-dimethylideneisoindol-5-yl]piperazin-1-yl]octyl]-2-methylphenyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine is C=CCCC(C(=C)NC)n1c(=C)c2cc(F)c(N3CCN(CCCCCCCCc4cccc(-c5ccc(N6CCc7cccc(C(=C)Nc8nc9ccccc9s8)c7C6)nc5)c4C)CC3)cc2c1=C.
What is the InChIKey of N-[1-[2-[5-[3-[8-[4-[6-fluoro-2-[2-(methylamino)hepta-1,6-dien-3-yl]-1,3-dimethylideneisoindol-5-yl]piperazin-1-yl]octyl]-2-methylphenyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine?
The InChIKey is PBMHIEIBARQTER-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H69FN8S/c1-8-9-26-56(43(4)62-7)69-44(5)51-37-54(61)57(38-52(51)45(69)6)67-35-33-66(34-36-67)31-17-13-11-10-12-14-20-46-21-18-23-49(41(46)2)48-28-29-59(63-39-48)68-32-30-47-22-19-24-50(53(47)40-68)42(3)64-60-65-55-25-15-16-27-58(55)70-60/h8,15-16,18-19,21-25,27-29,37-39,56,62H,1,3-6,9-14,17,20,26,30-36,40H2,2,7H3,(H,64,65).
What are the key properties of N-[1-[2-[5-[3-[8-[4-[6-fluoro-2-[2-(methylamino)hepta-1,6-dien-3-yl]-1,3-dimethylideneisoindol-5-yl]piperazin-1-yl]octyl]-2-methylphenyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine?
N-[1-[2-[5-[3-[8-[4-[6-fluoro-2-[2-(methylamino)hepta-1,6-dien-3-yl]-1,3-dimethylideneisoindol-5-yl]piperazin-1-yl]octyl]-2-methylphenyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine has a molecular weight of 953.33 g/mol, XLogP of 12.17, 21 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-[5-[3-[8-[4-[6-fluoro-2-[2-(methylamino)hepta-1,6-dien-3-yl]-1,3-dimethylideneisoindol-5-yl]piperazin-1-yl]octyl]-2-methylphenyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 170363565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).