2-[4-[12-[4,6-di(isoquinolin-1-yl)-1,3,5-triazin-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-20-yl]phenyl]-1,3-benzothiazole

C54H31N7S — CID 71277881

IUPAC2-[4-[12-[4,6-di(isoquinolin-1-yl)-1,3,5-triazin-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-20-yl]phenyl]-1,3-benzothiazole
SMILESc1ccc2c(-c3nc(-c4nccc5ccccc45)nc(-n4c5ccc6ccccc6c5c5cc(-c6ccc(-c7nc8ccccc8s7)cc6)c6ccccc6c54)n3)nccc2c1
InChIInChI=1S/C54H31N7S/c1-4-14-37-32(11-1)25-26-45-47(37)43-31-42(35-21-23-36(24-22-35)53-57-44-19-9-10-20-46(44)62-53)40-17-7-8-18-41(40)50(43)61(45)54-59-51(48-38-15-5-2-12-33(38)27-29-55-48)58-52(60-54)49-39-16-6-3-13-34(39)28-30-56-49/h1-31H
InChIKeyYWLVZYBQQSFJCF-UHFFFAOYSA-N
MW809.96 g/mol
LogP13.65
Rot. Bonds5

About 2-[4-[12-[4,6-di(isoquinolin-1-yl)-1,3,5-triazin-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-20-yl]phenyl]-1,3-benzothiazole

2-[4-[12-[4,6-di(isoquinolin-1-yl)-1,3,5-triazin-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-20-yl]phenyl]-1,3-benzothiazole (PubChem CID 71277881) has the molecular formula C54H31N7S and a molecular weight of 809.96 g/mol. Its IUPAC name is 2-[4-[12-[4,6-di(isoquinolin-1-yl)-1,3,5-triazin-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-20-yl]phenyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[4-[12-[4,6-di(isoquinolin-1-yl)-1,3,5-triazin-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-20-yl]phenyl]-1,3-benzothiazole
PubChem CID71277881
Molecular FormulaC54H31N7S
Molecular Weight809.96 g/mol
Exact Mass809.24
IUPAC Name2-[4-[12-[4,6-di(isoquinolin-1-yl)-1,3,5-triazin-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-20-yl]phenyl]-1,3-benzothiazole
SMILESc1ccc2c(-c3nc(-c4nccc5ccccc45)nc(-n4c5ccc6ccccc6c5c5cc(-c6ccc(-c7nc8ccccc8s7)cc6)c6ccccc6c54)n3)nccc2c1
InChIInChI=1S/C54H31N7S/c1-4-14-37-32(11-1)25-26-45-47(37)43-31-42(35-21-23-36(24-22-35)53-57-44-19-9-10-20-46(44)62-53)40-17-7-8-18-41(40)50(43)61(45)54-59-51(48-38-15-5-2-12-33(38)27-29-55-48)58-52(60-54)49-39-16-6-3-13-34(39)28-30-56-49/h1-31H
InChIKeyYWLVZYBQQSFJCF-UHFFFAOYSA-N
XLogP13.65
TPSA82.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500809.96
LogP ≤ 513.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[4-[12-[4,6-di(isoquinolin-1-yl)-1,3,5-triazin-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-20-yl]phenyl]-1,3-benzothiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-Methyl-N5-(3-(6-(methylamino)pyrimidin-4-yl)pyridin-2-yl)-N1-(2-methylbenzo[d]thiazol-5-yl)isoquinoline-1,5-diamine
CID 24863500
1H-Imidazole-5-methanamine, 1-[(3-amino[1,1'-biphenyl]-4-yl)methyl]-N-[6-(2-benzothiazolyl)[1,1'-biphenyl]-3-yl]-
CID 44157365
6-{(4-Benzothiazol-2-yl-piperazin-1-yl)-[1-(1,1-dimethyl-propyl)-1H-tetrazol-5-yl]-methyl}-quinoline
CID 647101
2-[4-[(1-Cyclopentyl-5-tetrazolyl)-(6-quinolinyl)methyl]-1-piperazinyl]-1,3-benzothiazole
CID 649217
4-(1,3-benzothiazol-2-yl)-3-phenyl-N-[[3-[(4-phenylphenyl)methyl]imidazol-4-yl]methyl]aniline
CID 9984979
4-(1,3-benzothiazol-2-yl)-3-phenyl-N-[[3-[(4-propan-2-ylphenyl)methyl]imidazol-4-yl]methyl]aniline
CID 44157135
4-(1,3-benzothiazol-2-yl)-N-[[3-[[4-(2-methylphenyl)phenyl]methyl]imidazol-4-yl]methyl]-3-phenylaniline
CID 44157138
4-(1,3-benzothiazol-2-yl)-3-(2,3-dimethylphenyl)-N-[[3-[(4-phenylphenyl)methyl]imidazol-4-yl]methyl]aniline
CID 44157139
4-(1,3-benzothiazol-2-yl)-N-[[3-[(4-ethylphenyl)methyl]imidazol-4-yl]methyl]-3-phenylaniline
CID 44158293
4-(1,3-benzothiazol-2-yl)-3-(2-methylphenyl)-N-[[3-[(4-phenylphenyl)methyl]imidazol-4-yl]methyl]aniline
CID 44158370
4-(1,3-benzothiazol-2-yl)-3-phenyl-N-[[3-[(4-pyridin-2-ylphenyl)methyl]imidazol-4-yl]methyl]aniline
CID 72546290
N-[[3-[[4-(2-aminophenyl)phenyl]methyl]imidazol-4-yl]methyl]-4-(1,3-benzothiazol-2-yl)-3-phenylaniline
CID 72546292

Frequently Asked Questions

What is the IUPAC name of 2-[4-[12-[4,6-di(isoquinolin-1-yl)-1,3,5-triazin-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-20-yl]phenyl]-1,3-benzothiazole?
The IUPAC name of 2-[4-[12-[4,6-di(isoquinolin-1-yl)-1,3,5-triazin-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-20-yl]phenyl]-1,3-benzothiazole (CID 71277881) is 2-[4-[12-[4,6-di(isoquinolin-1-yl)-1,3,5-triazin-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-20-yl]phenyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[4-[12-[4,6-di(isoquinolin-1-yl)-1,3,5-triazin-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-20-yl]phenyl]-1,3-benzothiazole?
The canonical SMILES for 2-[4-[12-[4,6-di(isoquinolin-1-yl)-1,3,5-triazin-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-20-yl]phenyl]-1,3-benzothiazole is c1ccc2c(-c3nc(-c4nccc5ccccc45)nc(-n4c5ccc6ccccc6c5c5cc(-c6ccc(-c7nc8ccccc8s7)cc6)c6ccccc6c54)n3)nccc2c1.
What is the InChIKey of 2-[4-[12-[4,6-di(isoquinolin-1-yl)-1,3,5-triazin-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-20-yl]phenyl]-1,3-benzothiazole?
The InChIKey is YWLVZYBQQSFJCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H31N7S/c1-4-14-37-32(11-1)25-26-45-47(37)43-31-42(35-21-23-36(24-22-35)53-57-44-19-9-10-20-46(44)62-53)40-17-7-8-18-41(40)50(43)61(45)54-59-51(48-38-15-5-2-12-33(38)27-29-55-48)58-52(60-54)49-39-16-6-3-13-34(39)28-30-56-49/h1-31H.
What are the key properties of 2-[4-[12-[4,6-di(isoquinolin-1-yl)-1,3,5-triazin-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-20-yl]phenyl]-1,3-benzothiazole?
2-[4-[12-[4,6-di(isoquinolin-1-yl)-1,3,5-triazin-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-20-yl]phenyl]-1,3-benzothiazole has a molecular weight of 809.96 g/mol, XLogP of 13.65, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[12-[4,6-di(isoquinolin-1-yl)-1,3,5-triazin-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-20-yl]phenyl]-1,3-benzothiazole is sourced from PubChem (CID 71277881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).