N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-1-[(2S)-1-pyridazin-3-ylpyrrolidin-2-yl]methanamine

C18H21N5S — CID 95600239

IUPACN-(1,3-benzothiazol-2-ylmethyl)-N-methyl-1-[(2S)-1-pyridazin-3-ylpyrrolidin-2-yl]methanamine
SMILESCN(Cc1nc2ccccc2s1)C[C@@H]1CCCN1c1cccnn1
InChIInChI=1S/C18H21N5S/c1-22(13-18-20-15-7-2-3-8-16(15)24-18)12-14-6-5-11-23(14)17-9-4-10-19-21-17/h2-4,7-10,14H,5-6,11-13H2,1H3/t14-/m0/s1
InChIKeyFODRZBDRFGJTFE-AWEZNQCLSA-N
MW339.47 g/mol
LogP3.19
Rot. Bonds5

About N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-1-[(2S)-1-pyridazin-3-ylpyrrolidin-2-yl]methanamine

N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-1-[(2S)-1-pyridazin-3-ylpyrrolidin-2-yl]methanamine (PubChem CID 95600239) has the molecular formula C18H21N5S and a molecular weight of 339.47 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-1-[(2S)-1-pyridazin-3-ylpyrrolidin-2-yl]methanamine.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-ylmethyl)-N-methyl-1-[(2S)-1-pyridazin-3-ylpyrrolidin-2-yl]methanamine
PubChem CID95600239
Molecular FormulaC18H21N5S
Molecular Weight339.47 g/mol
Exact Mass339.15
IUPAC NameN-(1,3-benzothiazol-2-ylmethyl)-N-methyl-1-[(2S)-1-pyridazin-3-ylpyrrolidin-2-yl]methanamine
SMILESCN(Cc1nc2ccccc2s1)C[C@@H]1CCCN1c1cccnn1
InChIInChI=1S/C18H21N5S/c1-22(13-18-20-15-7-2-3-8-16(15)24-18)12-14-6-5-11-23(14)17-9-4-10-19-21-17/h2-4,7-10,14H,5-6,11-13H2,1H3/t14-/m0/s1
InChIKeyFODRZBDRFGJTFE-AWEZNQCLSA-N
XLogP3.19
TPSA45.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.47
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-methyl-N-[(3-methylquinoxalin-2-yl)methyl]-1-(1-pyridazin-3-ylpyrrolidin-2-yl)methanamine
CID 56781014
N-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl]-N-methyl-1-(1-pyridazin-3-ylpyrrolidin-2-yl)methanamine
CID 56778278
N-[(5-bromothiophen-3-yl)methyl]-N-methyl-1-(1-pyridazin-3-ylpyrrolidin-2-yl)methanamine
CID 86894511
N-methyl-N-[[(2S)-1-pyridazin-3-ylpyrrolidin-2-yl]methyl]quinoxalin-2-amine
CID 95599819
N-[(1-ethylimidazol-2-yl)methyl]-N-methyl-1-(1-pyridazin-3-ylpyrrolidin-2-yl)methanamine
CID 56778280
N-[[2-(4-ethylphenyl)-1,3-thiazol-4-yl]methyl]-N-methyl-1-(1-pyridazin-3-ylpyrrolidin-2-yl)methanamine
CID 86894446
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-1-(1-pyridazin-3-ylpyrrolidin-2-yl)methanamine
CID 56778274
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-1-[(2R)-1-pyridazin-3-ylpyrrolidin-2-yl]methanamine
CID 95600328
N-[4-[[methyl-[[(2R)-1-pyridazin-3-ylpyrrolidin-2-yl]methyl]amino]methyl]-1,3-thiazol-2-yl]acetamide
CID 95600224
2-[[methyl-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]amino]methyl]pentanedinitrile
CID 56780826
N-methyl-N-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]pyridin-2-amine
CID 133281245
1-[methyl-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]amino]-3-phenoxypropan-2-ol
CID 56778258

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-1-[(2S)-1-pyridazin-3-ylpyrrolidin-2-yl]methanamine?
The IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-1-[(2S)-1-pyridazin-3-ylpyrrolidin-2-yl]methanamine (CID 95600239) is N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-1-[(2S)-1-pyridazin-3-ylpyrrolidin-2-yl]methanamine.
What is the SMILES notation for N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-1-[(2S)-1-pyridazin-3-ylpyrrolidin-2-yl]methanamine?
The canonical SMILES for N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-1-[(2S)-1-pyridazin-3-ylpyrrolidin-2-yl]methanamine is CN(Cc1nc2ccccc2s1)C[C@@H]1CCCN1c1cccnn1.
What is the InChIKey of N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-1-[(2S)-1-pyridazin-3-ylpyrrolidin-2-yl]methanamine?
The InChIKey is FODRZBDRFGJTFE-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H21N5S/c1-22(13-18-20-15-7-2-3-8-16(15)24-18)12-14-6-5-11-23(14)17-9-4-10-19-21-17/h2-4,7-10,14H,5-6,11-13H2,1H3/t14-/m0/s1.
What are the key properties of N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-1-[(2S)-1-pyridazin-3-ylpyrrolidin-2-yl]methanamine?
N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-1-[(2S)-1-pyridazin-3-ylpyrrolidin-2-yl]methanamine has a molecular weight of 339.47 g/mol, XLogP of 3.19, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-1-[(2S)-1-pyridazin-3-ylpyrrolidin-2-yl]methanamine is sourced from PubChem (CID 95600239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).