7-chloro-N,N-dimethyl-6-[3-[(1R,5S)-3-methyl-8-azabicyclo[3.2.1]octan-8-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]-1,3-benzothiazol-2-amine

C29H39ClN6OSSi — CID 158133507

IUPAC7-chloro-N,N-dimethyl-6-[3-[(1R,5S)-3-methyl-8-azabicyclo[3.2.1]octan-8-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]-1,3-benzothiazol-2-amine
SMILESCC1C[C@H]2CC[C@@H](C1)N2c1cnc2c(-c3ccc4nc(N(C)C)sc4c3Cl)cn(COCC[Si](C)(C)C)c2n1
InChIInChI=1S/C29H39ClN6OSSi/c1-18-13-19-7-8-20(14-18)36(19)24-15-31-26-22(16-35(28(26)33-24)17-37-11-12-39(4,5)6)21-9-10-23-27(25(21)30)38-29(32-23)34(2)3/h9-10,15-16,18-20H,7-8,11-14,17H2,1-6H3/t18?,19-,20+
InChIKeyFTBIVTQHDWANNQ-IHWFROFDSA-N
MW583.28 g/mol
LogP7.51
Rot. Bonds8

About 7-chloro-N,N-dimethyl-6-[3-[(1R,5S)-3-methyl-8-azabicyclo[3.2.1]octan-8-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]-1,3-benzothiazol-2-amine

7-chloro-N,N-dimethyl-6-[3-[(1R,5S)-3-methyl-8-azabicyclo[3.2.1]octan-8-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]-1,3-benzothiazol-2-amine (PubChem CID 158133507) has the molecular formula C29H39ClN6OSSi and a molecular weight of 583.28 g/mol. Its IUPAC name is 7-chloro-N,N-dimethyl-6-[3-[(1R,5S)-3-methyl-8-azabicyclo[3.2.1]octan-8-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name7-chloro-N,N-dimethyl-6-[3-[(1R,5S)-3-methyl-8-azabicyclo[3.2.1]octan-8-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]-1,3-benzothiazol-2-amine
PubChem CID158133507
Molecular FormulaC29H39ClN6OSSi
Molecular Weight583.28 g/mol
Exact Mass582.24
IUPAC Name7-chloro-N,N-dimethyl-6-[3-[(1R,5S)-3-methyl-8-azabicyclo[3.2.1]octan-8-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]-1,3-benzothiazol-2-amine
SMILESCC1C[C@H]2CC[C@@H](C1)N2c1cnc2c(-c3ccc4nc(N(C)C)sc4c3Cl)cn(COCC[Si](C)(C)C)c2n1
InChIInChI=1S/C29H39ClN6OSSi/c1-18-13-19-7-8-20(14-18)36(19)24-15-31-26-22(16-35(28(26)33-24)17-37-11-12-39(4,5)6)21-9-10-23-27(25(21)30)38-29(32-23)34(2)3/h9-10,15-16,18-20H,7-8,11-14,17H2,1-6H3/t18?,19-,20+
InChIKeyFTBIVTQHDWANNQ-IHWFROFDSA-N
XLogP7.51
TPSA59.31 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.28
LogP ≤ 57.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 7-chloro-N,N-dimethyl-6-[3-[(1R,5S)-3-methyl-8-azabicyclo[3.2.1]octan-8-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]-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 7-chloro-N,N-dimethyl-6-[3-[(1R,5S)-3-methyl-8-azabicyclo[3.2.1]octan-8-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]-1,3-benzothiazol-2-amine?
The IUPAC name of 7-chloro-N,N-dimethyl-6-[3-[(1R,5S)-3-methyl-8-azabicyclo[3.2.1]octan-8-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]-1,3-benzothiazol-2-amine (CID 158133507) is 7-chloro-N,N-dimethyl-6-[3-[(1R,5S)-3-methyl-8-azabicyclo[3.2.1]octan-8-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]-1,3-benzothiazol-2-amine.
What is the SMILES notation for 7-chloro-N,N-dimethyl-6-[3-[(1R,5S)-3-methyl-8-azabicyclo[3.2.1]octan-8-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]-1,3-benzothiazol-2-amine?
The canonical SMILES for 7-chloro-N,N-dimethyl-6-[3-[(1R,5S)-3-methyl-8-azabicyclo[3.2.1]octan-8-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]-1,3-benzothiazol-2-amine is CC1C[C@H]2CC[C@@H](C1)N2c1cnc2c(-c3ccc4nc(N(C)C)sc4c3Cl)cn(COCC[Si](C)(C)C)c2n1.
What is the InChIKey of 7-chloro-N,N-dimethyl-6-[3-[(1R,5S)-3-methyl-8-azabicyclo[3.2.1]octan-8-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]-1,3-benzothiazol-2-amine?
The InChIKey is FTBIVTQHDWANNQ-IHWFROFDSA-N. The full InChI is InChI=1S/C29H39ClN6OSSi/c1-18-13-19-7-8-20(14-18)36(19)24-15-31-26-22(16-35(28(26)33-24)17-37-11-12-39(4,5)6)21-9-10-23-27(25(21)30)38-29(32-23)34(2)3/h9-10,15-16,18-20H,7-8,11-14,17H2,1-6H3/t18?,19-,20+.
What are the key properties of 7-chloro-N,N-dimethyl-6-[3-[(1R,5S)-3-methyl-8-azabicyclo[3.2.1]octan-8-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]-1,3-benzothiazol-2-amine?
7-chloro-N,N-dimethyl-6-[3-[(1R,5S)-3-methyl-8-azabicyclo[3.2.1]octan-8-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]-1,3-benzothiazol-2-amine has a molecular weight of 583.28 g/mol, XLogP of 7.51, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N,N-dimethyl-6-[3-[(1R,5S)-3-methyl-8-azabicyclo[3.2.1]octan-8-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 158133507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).