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

C66H74F3N9S — CID 170363210

IUPACN-[1-[2-[5-[3-[4,4-difluoro-4-[1-[2-[4-[6-fluoro-2-[2-(methylamino)hepta-1,6-dien-3-yl]-1,3-dimethylideneisoindol-5-yl]piperazin-1-yl]prop-2-enyl]piperidin-4-yl]butyl]-2-methylphenyl]-6-ethenyl-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(C(=C)CN4CCC(C(F)(F)CCCc5cccc(-c6ccc(N7CCc8cccc(C(=C)Nc9nc%10ccccc%10s9)c8C7)nc6C=C)c5C)CC4)CC3)cc2c1=C
InChIInChI=1S/C66H74F3N9S/c1-10-12-24-61(46(6)70-9)78-47(7)55-39-58(67)62(40-56(55)48(78)8)76-37-35-75(36-38-76)43(3)41-74-32-29-51(30-33-74)66(68,69)31-17-20-49-18-15-21-52(44(49)4)54-26-27-64(72-59(54)11-2)77-34-28-50-19-16-22-53(57(50)42-77)45(5)71-65-73-60-23-13-14-25-63(60)79-65/h10-11,13-16,18-19,21-23,25-27,39-40,51,61,70H,1-3,5-8,12,17,20,24,28-38,41-42H2,4,9H3,(H,71,73)
InChIKeyBYMNZOFBPXMNFG-UHFFFAOYSA-N
MW1082.44 g/mol
LogP13.12
Rot. Bonds21

About N-[1-[2-[5-[3-[4,4-difluoro-4-[1-[2-[4-[6-fluoro-2-[2-(methylamino)hepta-1,6-dien-3-yl]-1,3-dimethylideneisoindol-5-yl]piperazin-1-yl]prop-2-enyl]piperidin-4-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-difluoro-4-[1-[2-[4-[6-fluoro-2-[2-(methylamino)hepta-1,6-dien-3-yl]-1,3-dimethylideneisoindol-5-yl]piperazin-1-yl]prop-2-enyl]piperidin-4-yl]butyl]-2-methylphenyl]-6-ethenyl-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine (PubChem CID 170363210) has the molecular formula C66H74F3N9S and a molecular weight of 1082.44 g/mol. Its IUPAC name is N-[1-[2-[5-[3-[4,4-difluoro-4-[1-[2-[4-[6-fluoro-2-[2-(methylamino)hepta-1,6-dien-3-yl]-1,3-dimethylideneisoindol-5-yl]piperazin-1-yl]prop-2-enyl]piperidin-4-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-difluoro-4-[1-[2-[4-[6-fluoro-2-[2-(methylamino)hepta-1,6-dien-3-yl]-1,3-dimethylideneisoindol-5-yl]piperazin-1-yl]prop-2-enyl]piperidin-4-yl]butyl]-2-methylphenyl]-6-ethenyl-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine
PubChem CID170363210
Molecular FormulaC66H74F3N9S
Molecular Weight1082.44 g/mol
Exact Mass1081.57
IUPAC NameN-[1-[2-[5-[3-[4,4-difluoro-4-[1-[2-[4-[6-fluoro-2-[2-(methylamino)hepta-1,6-dien-3-yl]-1,3-dimethylideneisoindol-5-yl]piperazin-1-yl]prop-2-enyl]piperidin-4-yl]butyl]-2-methylphenyl]-6-ethenyl-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(C(=C)CN4CCC(C(F)(F)CCCc5cccc(-c6ccc(N7CCc8cccc(C(=C)Nc9nc%10ccccc%10s9)c8C7)nc6C=C)c5C)CC4)CC3)cc2c1=C
InChIInChI=1S/C66H74F3N9S/c1-10-12-24-61(46(6)70-9)78-47(7)55-39-58(67)62(40-56(55)48(78)8)76-37-35-75(36-38-76)43(3)41-74-32-29-51(30-33-74)66(68,69)31-17-20-49-18-15-21-52(44(49)4)54-26-27-64(72-59(54)11-2)77-34-28-50-19-16-22-53(57(50)42-77)45(5)71-65-73-60-23-13-14-25-63(60)79-65/h10-11,13-16,18-19,21-23,25-27,39-40,51,61,70H,1-3,5-8,12,17,20,24,28-38,41-42H2,4,9H3,(H,71,73)
InChIKeyBYMNZOFBPXMNFG-UHFFFAOYSA-N
XLogP13.12
TPSA67.73 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001082.44
LogP ≤ 513.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N-[1-[2-[5-[3-[4,4-difluoro-4-[1-[2-[4-[6-fluoro-2-[2-(methylamino)hepta-1,6-dien-3-yl]-1,3-dimethylideneisoindol-5-yl]piperazin-1-yl]prop-2-enyl]piperidin-4-yl]butyl]-2-methylphenyl]-6-ethenyl-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[5-[3-[4,4-difluoro-4-[1-[2-[4-[6-fluoro-2-[2-(methylamino)hepta-1,6-dien-3-yl]-1,3-dimethylideneisoindol-5-yl]piperazin-1-yl]prop-2-enyl]piperidin-4-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-difluoro-4-[1-[2-[4-[6-fluoro-2-[2-(methylamino)hepta-1,6-dien-3-yl]-1,3-dimethylideneisoindol-5-yl]piperazin-1-yl]prop-2-enyl]piperidin-4-yl]butyl]-2-methylphenyl]-6-ethenyl-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine (CID 170363210) is N-[1-[2-[5-[3-[4,4-difluoro-4-[1-[2-[4-[6-fluoro-2-[2-(methylamino)hepta-1,6-dien-3-yl]-1,3-dimethylideneisoindol-5-yl]piperazin-1-yl]prop-2-enyl]piperidin-4-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-difluoro-4-[1-[2-[4-[6-fluoro-2-[2-(methylamino)hepta-1,6-dien-3-yl]-1,3-dimethylideneisoindol-5-yl]piperazin-1-yl]prop-2-enyl]piperidin-4-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-difluoro-4-[1-[2-[4-[6-fluoro-2-[2-(methylamino)hepta-1,6-dien-3-yl]-1,3-dimethylideneisoindol-5-yl]piperazin-1-yl]prop-2-enyl]piperidin-4-yl]butyl]-2-methylphenyl]-6-ethenyl-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(C(=C)CN4CCC(C(F)(F)CCCc5cccc(-c6ccc(N7CCc8cccc(C(=C)Nc9nc%10ccccc%10s9)c8C7)nc6C=C)c5C)CC4)CC3)cc2c1=C.
What is the InChIKey of N-[1-[2-[5-[3-[4,4-difluoro-4-[1-[2-[4-[6-fluoro-2-[2-(methylamino)hepta-1,6-dien-3-yl]-1,3-dimethylideneisoindol-5-yl]piperazin-1-yl]prop-2-enyl]piperidin-4-yl]butyl]-2-methylphenyl]-6-ethenyl-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine?
The InChIKey is BYMNZOFBPXMNFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H74F3N9S/c1-10-12-24-61(46(6)70-9)78-47(7)55-39-58(67)62(40-56(55)48(78)8)76-37-35-75(36-38-76)43(3)41-74-32-29-51(30-33-74)66(68,69)31-17-20-49-18-15-21-52(44(49)4)54-26-27-64(72-59(54)11-2)77-34-28-50-19-16-22-53(57(50)42-77)45(5)71-65-73-60-23-13-14-25-63(60)79-65/h10-11,13-16,18-19,21-23,25-27,39-40,51,61,70H,1-3,5-8,12,17,20,24,28-38,41-42H2,4,9H3,(H,71,73).
What are the key properties of N-[1-[2-[5-[3-[4,4-difluoro-4-[1-[2-[4-[6-fluoro-2-[2-(methylamino)hepta-1,6-dien-3-yl]-1,3-dimethylideneisoindol-5-yl]piperazin-1-yl]prop-2-enyl]piperidin-4-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-difluoro-4-[1-[2-[4-[6-fluoro-2-[2-(methylamino)hepta-1,6-dien-3-yl]-1,3-dimethylideneisoindol-5-yl]piperazin-1-yl]prop-2-enyl]piperidin-4-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 1082.44 g/mol, XLogP of 13.12, 21 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-difluoro-4-[1-[2-[4-[6-fluoro-2-[2-(methylamino)hepta-1,6-dien-3-yl]-1,3-dimethylideneisoindol-5-yl]piperazin-1-yl]prop-2-enyl]piperidin-4-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 170363210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).