3-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]-N-[(1R)-1-[(3S)-oxolan-3-yl]ethyl]aniline

C18H25N3OS — CID 124628154

IUPAC3-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]-N-[(1R)-1-[(3S)-oxolan-3-yl]ethyl]aniline
SMILESC[C@@H](Nc1cccc(CN(C)Cc2cscn2)c1)[C@@H]1CCOC1
InChIInChI=1S/C18H25N3OS/c1-14(16-6-7-22-11-16)20-17-5-3-4-15(8-17)9-21(2)10-18-12-23-13-19-18/h3-5,8,12-14,16,20H,6-7,9-11H2,1-2H3/t14-,16-/m1/s1
InChIKeySNMXFPKBTHFJIE-GDBMZVCRSA-N
MW331.49 g/mol
LogP3.61
Rot. Bonds7

About 3-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]-N-[(1R)-1-[(3S)-oxolan-3-yl]ethyl]aniline

3-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]-N-[(1R)-1-[(3S)-oxolan-3-yl]ethyl]aniline (PubChem CID 124628154) has the molecular formula C18H25N3OS and a molecular weight of 331.49 g/mol. Its IUPAC name is 3-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]-N-[(1R)-1-[(3S)-oxolan-3-yl]ethyl]aniline.

Molecular Properties

Compound Name3-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]-N-[(1R)-1-[(3S)-oxolan-3-yl]ethyl]aniline
PubChem CID124628154
Molecular FormulaC18H25N3OS
Molecular Weight331.49 g/mol
Exact Mass331.17
IUPAC Name3-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]-N-[(1R)-1-[(3S)-oxolan-3-yl]ethyl]aniline
SMILESC[C@@H](Nc1cccc(CN(C)Cc2cscn2)c1)[C@@H]1CCOC1
InChIInChI=1S/C18H25N3OS/c1-14(16-6-7-22-11-16)20-17-5-3-4-15(8-17)9-21(2)10-18-12-23-13-19-18/h3-5,8,12-14,16,20H,6-7,9-11H2,1-2H3/t14-,16-/m1/s1
InChIKeySNMXFPKBTHFJIE-GDBMZVCRSA-N
XLogP3.61
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.49
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]-N-[1-(oxolan-3-yl)ethyl]aniline
CID 119050601
(2R)-2-amino-N-[3-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]phenyl]propanamide
CID 119883865
N-[1-(oxolan-3-yl)ethyl]-3-(pyrrolidin-1-ylmethyl)aniline
CID 115918177
2-amino-2-methyl-N-[3-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]phenyl]propanamide
CID 119883845
N-[3-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]phenyl]pyrrolidine-2-carboxamide;hydrochloride
CID 119032677
2,2-dimethyl-4-[3-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]anilino]-4-oxobutanoic acid
CID 119133833
3-amino-2-methyl-N-[3-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]phenyl]-3-phenylpropanamide
CID 119883855
3-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]benzonitrile
CID 54942854
tert-butyl N-[[3-[1-(oxolan-3-yl)ethylamino]phenyl]methyl]carbamate
CID 103936437
N-[3-[1-(oxolan-3-yl)ethylamino]phenyl]propanamide
CID 115917600
8-chloro-N-[3-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]phenyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 155964076
N-[(1R)-1-[(3S)-oxolan-3-yl]ethyl]-3-(1H-pyrazol-5-yl)aniline
CID 124600539

Frequently Asked Questions

What is the IUPAC name of 3-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]-N-[(1R)-1-[(3S)-oxolan-3-yl]ethyl]aniline?
The IUPAC name of 3-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]-N-[(1R)-1-[(3S)-oxolan-3-yl]ethyl]aniline (CID 124628154) is 3-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]-N-[(1R)-1-[(3S)-oxolan-3-yl]ethyl]aniline.
What is the SMILES notation for 3-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]-N-[(1R)-1-[(3S)-oxolan-3-yl]ethyl]aniline?
The canonical SMILES for 3-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]-N-[(1R)-1-[(3S)-oxolan-3-yl]ethyl]aniline is C[C@@H](Nc1cccc(CN(C)Cc2cscn2)c1)[C@@H]1CCOC1.
What is the InChIKey of 3-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]-N-[(1R)-1-[(3S)-oxolan-3-yl]ethyl]aniline?
The InChIKey is SNMXFPKBTHFJIE-GDBMZVCRSA-N. The full InChI is InChI=1S/C18H25N3OS/c1-14(16-6-7-22-11-16)20-17-5-3-4-15(8-17)9-21(2)10-18-12-23-13-19-18/h3-5,8,12-14,16,20H,6-7,9-11H2,1-2H3/t14-,16-/m1/s1.
What are the key properties of 3-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]-N-[(1R)-1-[(3S)-oxolan-3-yl]ethyl]aniline?
3-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]-N-[(1R)-1-[(3S)-oxolan-3-yl]ethyl]aniline has a molecular weight of 331.49 g/mol, XLogP of 3.61, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]-N-[(1R)-1-[(3S)-oxolan-3-yl]ethyl]aniline is sourced from PubChem (CID 124628154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).