3-tert-butyl-1-(3-methoxypropyl)-1-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]urea

C21H31N3O3S — CID 46009673

IUPAC3-tert-butyl-1-(3-methoxypropyl)-1-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]urea
SMILESCOCCCN(Cc1csc(COc2cccc(C)c2)n1)C(=O)NC(C)(C)C
InChIInChI=1S/C21H31N3O3S/c1-16-8-6-9-18(12-16)27-14-19-22-17(15-28-19)13-24(10-7-11-26-5)20(25)23-21(2,3)4/h6,8-9,12,15H,7,10-11,13-14H2,1-5H3,(H,23,25)
InChIKeyZDAGMKFKAOGDCK-UHFFFAOYSA-N
MW405.56 g/mol
LogP4.38
Rot. Bonds9

About 3-tert-butyl-1-(3-methoxypropyl)-1-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]urea

3-tert-butyl-1-(3-methoxypropyl)-1-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]urea (PubChem CID 46009673) has the molecular formula C21H31N3O3S and a molecular weight of 405.56 g/mol. Its IUPAC name is 3-tert-butyl-1-(3-methoxypropyl)-1-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]urea.

Molecular Properties

Compound Name3-tert-butyl-1-(3-methoxypropyl)-1-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]urea
PubChem CID46009673
Molecular FormulaC21H31N3O3S
Molecular Weight405.56 g/mol
Exact Mass405.21
IUPAC Name3-tert-butyl-1-(3-methoxypropyl)-1-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]urea
SMILESCOCCCN(Cc1csc(COc2cccc(C)c2)n1)C(=O)NC(C)(C)C
InChIInChI=1S/C21H31N3O3S/c1-16-8-6-9-18(12-16)27-14-19-22-17(15-28-19)13-24(10-7-11-26-5)20(25)23-21(2,3)4/h6,8-9,12,15H,7,10-11,13-14H2,1-5H3,(H,23,25)
InChIKeyZDAGMKFKAOGDCK-UHFFFAOYSA-N
XLogP4.38
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.56
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(3-methoxypropyl)-1-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-3-propan-2-ylurea
CID 46009675
4-fluoro-N-(3-methoxypropyl)-N-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzamide
CID 46008783
N-[[2-[(3,4-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(3-methoxypropyl)-3-methylbenzamide
CID 42682491
1-[(2S)-butan-2-yl]-3-tert-butyl-1-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]urea
CID 93165992
N-[[2-[(3,4-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(3-methoxypropyl)-2-methylbenzamide
CID 42682488
N-(3-methoxypropyl)-N-[[2-(phenoxymethyl)-1,3-thiazol-4-yl]methyl]propanamide
CID 24714209
N-[[2-[(2,3-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(3-methoxypropyl)acetamide
CID 46150389
N-[[2-[(3,4-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(3-methoxypropyl)-3-methylbutanamide
CID 46008982
2-methoxy-N-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-prop-2-enylacetamide
CID 24714836
3-bromo-N-(3-methoxypropyl)-N-[[2-(phenoxymethyl)-1,3-thiazol-4-yl]methyl]benzamide
CID 46009243
1-[[2-[(3,4-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-1-(2-methoxyethyl)-3-(4-methylphenyl)urea
CID 42682581
1-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-1,3-di(propan-2-yl)urea
CID 46009665

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-(3-methoxypropyl)-1-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]urea?
The IUPAC name of 3-tert-butyl-1-(3-methoxypropyl)-1-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]urea (CID 46009673) is 3-tert-butyl-1-(3-methoxypropyl)-1-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]urea.
What is the SMILES notation for 3-tert-butyl-1-(3-methoxypropyl)-1-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]urea?
The canonical SMILES for 3-tert-butyl-1-(3-methoxypropyl)-1-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]urea is COCCCN(Cc1csc(COc2cccc(C)c2)n1)C(=O)NC(C)(C)C.
What is the InChIKey of 3-tert-butyl-1-(3-methoxypropyl)-1-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]urea?
The InChIKey is ZDAGMKFKAOGDCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O3S/c1-16-8-6-9-18(12-16)27-14-19-22-17(15-28-19)13-24(10-7-11-26-5)20(25)23-21(2,3)4/h6,8-9,12,15H,7,10-11,13-14H2,1-5H3,(H,23,25).
What are the key properties of 3-tert-butyl-1-(3-methoxypropyl)-1-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]urea?
3-tert-butyl-1-(3-methoxypropyl)-1-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]urea has a molecular weight of 405.56 g/mol, XLogP of 4.38, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-(3-methoxypropyl)-1-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]urea is sourced from PubChem (CID 46009673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).