N-[(2-methoxyphenyl)methyl]-1-pyridin-3-yl-N-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]methanamine

C22H22N4OS — CID 46999818

IUPACN-[(2-methoxyphenyl)methyl]-1-pyridin-3-yl-N-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]methanamine
SMILESCOc1ccccc1CN(Cc1cccnc1)Cc1cccn1-c1nccs1
InChIInChI=1S/C22H22N4OS/c1-27-21-9-3-2-7-19(21)16-25(15-18-6-4-10-23-14-18)17-20-8-5-12-26(20)22-24-11-13-28-22/h2-14H,15-17H2,1H3
InChIKeyJWBFPRUQJCATLA-UHFFFAOYSA-N
MW390.51 g/mol
LogP4.54
Rot. Bonds8

About N-[(2-methoxyphenyl)methyl]-1-pyridin-3-yl-N-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]methanamine

N-[(2-methoxyphenyl)methyl]-1-pyridin-3-yl-N-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]methanamine (PubChem CID 46999818) has the molecular formula C22H22N4OS and a molecular weight of 390.51 g/mol. Its IUPAC name is N-[(2-methoxyphenyl)methyl]-1-pyridin-3-yl-N-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]methanamine.

Molecular Properties

Compound NameN-[(2-methoxyphenyl)methyl]-1-pyridin-3-yl-N-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]methanamine
PubChem CID46999818
Molecular FormulaC22H22N4OS
Molecular Weight390.51 g/mol
Exact Mass390.15
IUPAC NameN-[(2-methoxyphenyl)methyl]-1-pyridin-3-yl-N-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]methanamine
SMILESCOc1ccccc1CN(Cc1cccnc1)Cc1cccn1-c1nccs1
InChIInChI=1S/C22H22N4OS/c1-27-21-9-3-2-7-19(21)16-25(15-18-6-4-10-23-14-18)17-20-8-5-12-26(20)22-24-11-13-28-22/h2-14H,15-17H2,1H3
InChIKeyJWBFPRUQJCATLA-UHFFFAOYSA-N
XLogP4.54
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N,N-bis[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]ethanamine
CID 138457525
N-[(2-methoxyphenyl)methyl]-2-phenyl-N-(pyridin-3-ylmethyl)ethanamine
CID 46993097
N-[(2-methoxyphenyl)methyl]-N-[(2-propan-2-ylpyrimidin-4-yl)methyl]-1-pyridin-3-ylmethanamine
CID 46986491
N-(1H-benzimidazol-2-ylmethyl)-N-[(2-methoxyphenyl)methyl]-1-pyridin-3-ylmethanamine
CID 46983929
1-[1-(1,3-thiazol-2-yl)pyrrol-2-yl]-N-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]-N-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]methanamine
CID 86288471
N-[(2-methoxyphenyl)methyl]-N-(pyridin-3-ylmethyl)-1-[(3S)-pyrrolidin-3-yl]methanamine
CID 129340589
N-[(2-methoxyphenyl)methyl]-1-[(2S)-oxolan-2-yl]-N-(pyridin-3-ylmethyl)methanamine
CID 51493246
2-[2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]pyrrol-1-yl]-1,3-thiazole
CID 4516778
N-[(2-methoxyphenyl)methyl]-2-methyl-3-pyrazol-1-yl-N-(pyridin-3-ylmethyl)propanamide
CID 46998936
N-[(2-methoxyphenyl)methyl]-N-[[(3R)-3-phenyloxolan-3-yl]methyl]-1-pyridin-3-ylmethanamine
CID 95046279
N,N-dimethyl-N'-[[2-(pyridin-2-ylmethoxy)phenyl]methyl]-N'-(pyridin-3-ylmethyl)ethane-1,2-diamine
CID 43818008
2-[[1-(4-fluorophenyl)pyrrol-2-yl]methyl-(pyridin-3-ylmethyl)amino]ethanol
CID 46981781

Frequently Asked Questions

What is the IUPAC name of N-[(2-methoxyphenyl)methyl]-1-pyridin-3-yl-N-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]methanamine?
The IUPAC name of N-[(2-methoxyphenyl)methyl]-1-pyridin-3-yl-N-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]methanamine (CID 46999818) is N-[(2-methoxyphenyl)methyl]-1-pyridin-3-yl-N-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]methanamine.
What is the SMILES notation for N-[(2-methoxyphenyl)methyl]-1-pyridin-3-yl-N-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]methanamine?
The canonical SMILES for N-[(2-methoxyphenyl)methyl]-1-pyridin-3-yl-N-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]methanamine is COc1ccccc1CN(Cc1cccnc1)Cc1cccn1-c1nccs1.
What is the InChIKey of N-[(2-methoxyphenyl)methyl]-1-pyridin-3-yl-N-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]methanamine?
The InChIKey is JWBFPRUQJCATLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4OS/c1-27-21-9-3-2-7-19(21)16-25(15-18-6-4-10-23-14-18)17-20-8-5-12-26(20)22-24-11-13-28-22/h2-14H,15-17H2,1H3.
What are the key properties of N-[(2-methoxyphenyl)methyl]-1-pyridin-3-yl-N-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]methanamine?
N-[(2-methoxyphenyl)methyl]-1-pyridin-3-yl-N-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]methanamine has a molecular weight of 390.51 g/mol, XLogP of 4.54, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methoxyphenyl)methyl]-1-pyridin-3-yl-N-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]methanamine is sourced from PubChem (CID 46999818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).