N-[[2-(4-ethylphenyl)-1,3-thiazol-4-yl]methyl]-N-methyl-1-(1-pyridazin-3-ylpyrrolidin-2-yl)methanamine

C22H27N5S — CID 86894446

IUPACN-[[2-(4-ethylphenyl)-1,3-thiazol-4-yl]methyl]-N-methyl-1-(1-pyridazin-3-ylpyrrolidin-2-yl)methanamine
SMILESCCc1ccc(-c2nc(CN(C)CC3CCCN3c3cccnn3)cs2)cc1
InChIInChI=1S/C22H27N5S/c1-3-17-8-10-18(11-9-17)22-24-19(16-28-22)14-26(2)15-20-6-5-13-27(20)21-7-4-12-23-25-21/h4,7-12,16,20H,3,5-6,13-15H2,1-2H3
InChIKeyLRDKIVMYIBTJCP-UHFFFAOYSA-N
MW393.56 g/mol
LogP4.26
Rot. Bonds7

About N-[[2-(4-ethylphenyl)-1,3-thiazol-4-yl]methyl]-N-methyl-1-(1-pyridazin-3-ylpyrrolidin-2-yl)methanamine

N-[[2-(4-ethylphenyl)-1,3-thiazol-4-yl]methyl]-N-methyl-1-(1-pyridazin-3-ylpyrrolidin-2-yl)methanamine (PubChem CID 86894446) has the molecular formula C22H27N5S and a molecular weight of 393.56 g/mol. Its IUPAC name is N-[[2-(4-ethylphenyl)-1,3-thiazol-4-yl]methyl]-N-methyl-1-(1-pyridazin-3-ylpyrrolidin-2-yl)methanamine.

Molecular Properties

Compound NameN-[[2-(4-ethylphenyl)-1,3-thiazol-4-yl]methyl]-N-methyl-1-(1-pyridazin-3-ylpyrrolidin-2-yl)methanamine
PubChem CID86894446
Molecular FormulaC22H27N5S
Molecular Weight393.56 g/mol
Exact Mass393.20
IUPAC NameN-[[2-(4-ethylphenyl)-1,3-thiazol-4-yl]methyl]-N-methyl-1-(1-pyridazin-3-ylpyrrolidin-2-yl)methanamine
SMILESCCc1ccc(-c2nc(CN(C)CC3CCCN3c3cccnn3)cs2)cc1
InChIInChI=1S/C22H27N5S/c1-3-17-8-10-18(11-9-17)22-24-19(16-28-22)14-26(2)15-20-6-5-13-27(20)21-7-4-12-23-25-21/h4,7-12,16,20H,3,5-6,13-15H2,1-2H3
InChIKeyLRDKIVMYIBTJCP-UHFFFAOYSA-N
XLogP4.26
TPSA45.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.56
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-[[methyl-[[(2R)-1-pyridazin-3-ylpyrrolidin-2-yl]methyl]amino]methyl]-1,3-thiazol-2-yl]acetamide
CID 95600224
N-[(5-bromothiophen-3-yl)methyl]-N-methyl-1-(1-pyridazin-3-ylpyrrolidin-2-yl)methanamine
CID 86894511
N-[(1-ethylimidazol-2-yl)methyl]-N-methyl-1-(1-pyridazin-3-ylpyrrolidin-2-yl)methanamine
CID 56778280
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-(1,3-benzothiazol-2-ylmethyl)-N-methyl-1-[(2S)-1-pyridazin-3-ylpyrrolidin-2-yl]methanamine
CID 95600239
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-methyl-1-(1-pyridazin-3-ylpyrrolidin-2-yl)-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]methanamine
CID 86894438
N-methyl-2-(4-propoxyphenoxy)-N-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]ethanamine
CID 86894797
N-[[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-1-(1-pyridazin-3-ylpyrrolidin-2-yl)methanamine
CID 86903704
N-methyl-N-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]pyrazin-2-amine
CID 133281201

Frequently Asked Questions

What is the IUPAC name of N-[[2-(4-ethylphenyl)-1,3-thiazol-4-yl]methyl]-N-methyl-1-(1-pyridazin-3-ylpyrrolidin-2-yl)methanamine?
The IUPAC name of N-[[2-(4-ethylphenyl)-1,3-thiazol-4-yl]methyl]-N-methyl-1-(1-pyridazin-3-ylpyrrolidin-2-yl)methanamine (CID 86894446) is N-[[2-(4-ethylphenyl)-1,3-thiazol-4-yl]methyl]-N-methyl-1-(1-pyridazin-3-ylpyrrolidin-2-yl)methanamine.
What is the SMILES notation for N-[[2-(4-ethylphenyl)-1,3-thiazol-4-yl]methyl]-N-methyl-1-(1-pyridazin-3-ylpyrrolidin-2-yl)methanamine?
The canonical SMILES for N-[[2-(4-ethylphenyl)-1,3-thiazol-4-yl]methyl]-N-methyl-1-(1-pyridazin-3-ylpyrrolidin-2-yl)methanamine is CCc1ccc(-c2nc(CN(C)CC3CCCN3c3cccnn3)cs2)cc1.
What is the InChIKey of N-[[2-(4-ethylphenyl)-1,3-thiazol-4-yl]methyl]-N-methyl-1-(1-pyridazin-3-ylpyrrolidin-2-yl)methanamine?
The InChIKey is LRDKIVMYIBTJCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5S/c1-3-17-8-10-18(11-9-17)22-24-19(16-28-22)14-26(2)15-20-6-5-13-27(20)21-7-4-12-23-25-21/h4,7-12,16,20H,3,5-6,13-15H2,1-2H3.
What are the key properties of N-[[2-(4-ethylphenyl)-1,3-thiazol-4-yl]methyl]-N-methyl-1-(1-pyridazin-3-ylpyrrolidin-2-yl)methanamine?
N-[[2-(4-ethylphenyl)-1,3-thiazol-4-yl]methyl]-N-methyl-1-(1-pyridazin-3-ylpyrrolidin-2-yl)methanamine has a molecular weight of 393.56 g/mol, XLogP of 4.26, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(4-ethylphenyl)-1,3-thiazol-4-yl]methyl]-N-methyl-1-(1-pyridazin-3-ylpyrrolidin-2-yl)methanamine is sourced from PubChem (CID 86894446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).