N-methyl-N-[6-[4-(3-methyl-1,2-thiazol-5-yl)-1,3-benzothiazol-7-yl]-1,2,4-triazin-3-yl]-9-azabicyclo[3.3.1]nonan-3-amine

C23H25N7S2 — CID 167502365

IUPACN-methyl-N-[6-[4-(3-methyl-1,2-thiazol-5-yl)-1,3-benzothiazol-7-yl]-1,2,4-triazin-3-yl]-9-azabicyclo[3.3.1]nonan-3-amine
SMILESCc1cc(-c2ccc(-c3cnc(N(C)C4CC5CCCC(C4)N5)nn3)c3scnc23)sn1
InChIInChI=1S/C23H25N7S2/c1-13-8-20(32-29-13)18-7-6-17(22-21(18)25-12-31-22)19-11-24-23(28-27-19)30(2)16-9-14-4-3-5-15(10-16)26-14/h6-8,11-12,14-16,26H,3-5,9-10H2,1-2H3
InChIKeyFBTVMYAZAKUMKB-UHFFFAOYSA-N
MW463.64 g/mol
LogP4.69
Rot. Bonds4

About N-methyl-N-[6-[4-(3-methyl-1,2-thiazol-5-yl)-1,3-benzothiazol-7-yl]-1,2,4-triazin-3-yl]-9-azabicyclo[3.3.1]nonan-3-amine

N-methyl-N-[6-[4-(3-methyl-1,2-thiazol-5-yl)-1,3-benzothiazol-7-yl]-1,2,4-triazin-3-yl]-9-azabicyclo[3.3.1]nonan-3-amine (PubChem CID 167502365) has the molecular formula C23H25N7S2 and a molecular weight of 463.64 g/mol. Its IUPAC name is N-methyl-N-[6-[4-(3-methyl-1,2-thiazol-5-yl)-1,3-benzothiazol-7-yl]-1,2,4-triazin-3-yl]-9-azabicyclo[3.3.1]nonan-3-amine.

Molecular Properties

Compound NameN-methyl-N-[6-[4-(3-methyl-1,2-thiazol-5-yl)-1,3-benzothiazol-7-yl]-1,2,4-triazin-3-yl]-9-azabicyclo[3.3.1]nonan-3-amine
PubChem CID167502365
Molecular FormulaC23H25N7S2
Molecular Weight463.64 g/mol
Exact Mass463.16
IUPAC NameN-methyl-N-[6-[4-(3-methyl-1,2-thiazol-5-yl)-1,3-benzothiazol-7-yl]-1,2,4-triazin-3-yl]-9-azabicyclo[3.3.1]nonan-3-amine
SMILESCc1cc(-c2ccc(-c3cnc(N(C)C4CC5CCCC(C4)N5)nn3)c3scnc23)sn1
InChIInChI=1S/C23H25N7S2/c1-13-8-20(32-29-13)18-7-6-17(22-21(18)25-12-31-22)19-11-24-23(28-27-19)30(2)16-9-14-4-3-5-15(10-16)26-14/h6-8,11-12,14-16,26H,3-5,9-10H2,1-2H3
InChIKeyFBTVMYAZAKUMKB-UHFFFAOYSA-N
XLogP4.69
TPSA79.72 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.64
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-methyl-N-[6-[4-(3-methyl-1,2-thiazol-5-yl)-1,3-benzothiazol-7-yl]-1,2,4-triazin-3-yl]-9-azabicyclo[3.3.1]nonan-3-amine with MolForge

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Related Compounds

(1R,5S)-N-methyl-N-[6-[7-(1,2,4-triazol-1-yl)-1H-indazol-4-yl]-1,2,4-triazin-3-yl]-9-azabicyclo[3.3.1]nonan-3-amine
CID 167502730
2-[6-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-(2-methylpyrimidin-5-yl)phenol
CID 154983334
N-methyl-6-[4-(1H-pyrazol-4-yl)-1,3-benzothiazol-7-yl]-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyridazin-3-amine
CID 156845528
6-[3-[[(1S,2R,3R,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-6-yl]isoquinolin-7-ol
CID 162777782
N-methyl-N-[6-[4-(1H-pyrazol-4-yl)-1,3-benzothiazol-7-yl]pyridazin-3-yl]-3-azabicyclo[3.1.0]hexan-6-amine
CID 165117224
2-[6-[[(1R,5S)-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-5-[1-(difluoromethyl)pyrazol-4-yl]phenol
CID 137464840
3-methyl-6-[4-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]-1,3-benzothiazol-7-yl]pyrimidin-4-one
CID 168725119
N-methyl-6-[4-(1H-pyrazol-4-yl)-1,3-benzothiazol-7-yl]-1,2,4-triazin-3-amine
CID 167502395
5-[4-[3-[cyclopropyl-[(1S,2S,3R,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-6-yl]-3-hydroxyphenyl]-1,3-thiazole-2-carbonitrile
CID 167319094
5-imidazol-1-yl-2-[3-[methyl(piperidin-4-yl)amino]-1,2,4-triazin-6-yl]phenol
CID 162777580
2-[6-[8-azabicyclo[3.2.1]octan-3-yl(methyl)amino]pyridazin-3-yl]-5-(2-methylimidazol-1-yl)phenol
CID 154598973
2-[6-[[(1R,5S)-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-4-fluoro-5-(1H-pyrazol-4-yl)phenol
CID 137464784

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[6-[4-(3-methyl-1,2-thiazol-5-yl)-1,3-benzothiazol-7-yl]-1,2,4-triazin-3-yl]-9-azabicyclo[3.3.1]nonan-3-amine?
The IUPAC name of N-methyl-N-[6-[4-(3-methyl-1,2-thiazol-5-yl)-1,3-benzothiazol-7-yl]-1,2,4-triazin-3-yl]-9-azabicyclo[3.3.1]nonan-3-amine (CID 167502365) is N-methyl-N-[6-[4-(3-methyl-1,2-thiazol-5-yl)-1,3-benzothiazol-7-yl]-1,2,4-triazin-3-yl]-9-azabicyclo[3.3.1]nonan-3-amine.
What is the SMILES notation for N-methyl-N-[6-[4-(3-methyl-1,2-thiazol-5-yl)-1,3-benzothiazol-7-yl]-1,2,4-triazin-3-yl]-9-azabicyclo[3.3.1]nonan-3-amine?
The canonical SMILES for N-methyl-N-[6-[4-(3-methyl-1,2-thiazol-5-yl)-1,3-benzothiazol-7-yl]-1,2,4-triazin-3-yl]-9-azabicyclo[3.3.1]nonan-3-amine is Cc1cc(-c2ccc(-c3cnc(N(C)C4CC5CCCC(C4)N5)nn3)c3scnc23)sn1.
What is the InChIKey of N-methyl-N-[6-[4-(3-methyl-1,2-thiazol-5-yl)-1,3-benzothiazol-7-yl]-1,2,4-triazin-3-yl]-9-azabicyclo[3.3.1]nonan-3-amine?
The InChIKey is FBTVMYAZAKUMKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N7S2/c1-13-8-20(32-29-13)18-7-6-17(22-21(18)25-12-31-22)19-11-24-23(28-27-19)30(2)16-9-14-4-3-5-15(10-16)26-14/h6-8,11-12,14-16,26H,3-5,9-10H2,1-2H3.
What are the key properties of N-methyl-N-[6-[4-(3-methyl-1,2-thiazol-5-yl)-1,3-benzothiazol-7-yl]-1,2,4-triazin-3-yl]-9-azabicyclo[3.3.1]nonan-3-amine?
N-methyl-N-[6-[4-(3-methyl-1,2-thiazol-5-yl)-1,3-benzothiazol-7-yl]-1,2,4-triazin-3-yl]-9-azabicyclo[3.3.1]nonan-3-amine has a molecular weight of 463.64 g/mol, XLogP of 4.69, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[6-[4-(3-methyl-1,2-thiazol-5-yl)-1,3-benzothiazol-7-yl]-1,2,4-triazin-3-yl]-9-azabicyclo[3.3.1]nonan-3-amine is sourced from PubChem (CID 167502365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).