N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-[2-[(4-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]methanamine

C20H25N3O2S2 — CID 86947343

IUPACN-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-[2-[(4-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]methanamine
SMILESCOc1ccc(OCc2nc(CNCc3csc(C(C)(C)C)n3)cs2)cc1
InChIInChI=1S/C20H25N3O2S2/c1-20(2,3)19-23-15(13-27-19)10-21-9-14-12-26-18(22-14)11-25-17-7-5-16(24-4)6-8-17/h5-8,12-13,21H,9-11H2,1-4H3
InChIKeyDJJHKPMUGQGOQE-UHFFFAOYSA-N
MW403.57 g/mol
LogP4.77
Rot. Bonds8

About N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-[2-[(4-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]methanamine

N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-[2-[(4-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]methanamine (PubChem CID 86947343) has the molecular formula C20H25N3O2S2 and a molecular weight of 403.57 g/mol. Its IUPAC name is N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-[2-[(4-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]methanamine.

Molecular Properties

Compound NameN-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-[2-[(4-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]methanamine
PubChem CID86947343
Molecular FormulaC20H25N3O2S2
Molecular Weight403.57 g/mol
Exact Mass403.14
IUPAC NameN-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-[2-[(4-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]methanamine
SMILESCOc1ccc(OCc2nc(CNCc3csc(C(C)(C)C)n3)cs2)cc1
InChIInChI=1S/C20H25N3O2S2/c1-20(2,3)19-23-15(13-27-19)10-21-9-14-12-26-18(22-14)11-25-17-7-5-16(24-4)6-8-17/h5-8,12-13,21H,9-11H2,1-4H3
InChIKeyDJJHKPMUGQGOQE-UHFFFAOYSA-N
XLogP4.77
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.57
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[2-[(4-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]methyl]pentan-3-amine
CID 119113948
N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-phenylmethanamine
CID 115586423
4-[(4-tert-butylphenyl)sulfanylmethyl]-2-[(4-methoxyphenoxy)methyl]-1,3-thiazole
CID 46083414
4-[[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methylamino]methyl]benzoic acid
CID 99796604
1-(3-methoxyphenyl)-2-[[2-(phenoxymethyl)-1,3-thiazol-4-yl]methylamino]ethanol
CID 154748611
[4-[(2-tert-butyl-1,3-thiazol-4-yl)methoxy]phenyl]methanol
CID 110891814
2-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methoxy]phenoxy]ethanol
CID 111630061
2-[(4-methoxyphenoxy)methyl]-4-(pyrimidin-5-yloxymethyl)-1,3-thiazole
CID 167902967
N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-(3-ethoxyphenyl)methanamine
CID 115586619
3-[[2-(phenoxymethyl)-1,3-thiazol-4-yl]methylamino]propan-1-ol
CID 111122709
2-(methoxymethyl)-N-[[2-(phenoxymethyl)-1,3-thiazol-4-yl]methyl]aniline
CID 75385083
2-methyl-N-[[4-(phenoxymethyl)-1,3-thiazol-2-yl]methyl]propan-2-amine
CID 62454477

Frequently Asked Questions

What is the IUPAC name of N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-[2-[(4-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]methanamine?
The IUPAC name of N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-[2-[(4-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]methanamine (CID 86947343) is N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-[2-[(4-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]methanamine.
What is the SMILES notation for N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-[2-[(4-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]methanamine?
The canonical SMILES for N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-[2-[(4-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]methanamine is COc1ccc(OCc2nc(CNCc3csc(C(C)(C)C)n3)cs2)cc1.
What is the InChIKey of N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-[2-[(4-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]methanamine?
The InChIKey is DJJHKPMUGQGOQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O2S2/c1-20(2,3)19-23-15(13-27-19)10-21-9-14-12-26-18(22-14)11-25-17-7-5-16(24-4)6-8-17/h5-8,12-13,21H,9-11H2,1-4H3.
What are the key properties of N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-[2-[(4-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]methanamine?
N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-[2-[(4-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]methanamine has a molecular weight of 403.57 g/mol, XLogP of 4.77, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-[2-[(4-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]methanamine is sourced from PubChem (CID 86947343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).