[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 6-(carbamoylamino)hexanoate

C19H25N3O5S — CID 8863101

IUPAC[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 6-(carbamoylamino)hexanoate
SMILESCOc1ccc(-c2nc(COC(=O)CCCCCNC(N)=O)cs2)cc1OC
InChIInChI=1S/C19H25N3O5S/c1-25-15-8-7-13(10-16(15)26-2)18-22-14(12-28-18)11-27-17(23)6-4-3-5-9-21-19(20)24/h7-8,10,12H,3-6,9,11H2,1-2H3,(H3,20,21,24)
InChIKeyWTMYXZLBFZSSJU-UHFFFAOYSA-N
MW407.49 g/mol
LogP3.10
Rot. Bonds11

About [2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 6-(carbamoylamino)hexanoate

[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 6-(carbamoylamino)hexanoate (PubChem CID 8863101) has the molecular formula C19H25N3O5S and a molecular weight of 407.49 g/mol. Its IUPAC name is [2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 6-(carbamoylamino)hexanoate.

Molecular Properties

Compound Name[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 6-(carbamoylamino)hexanoate
PubChem CID8863101
Molecular FormulaC19H25N3O5S
Molecular Weight407.49 g/mol
Exact Mass407.15
IUPAC Name[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 6-(carbamoylamino)hexanoate
SMILESCOc1ccc(-c2nc(COC(=O)CCCCCNC(N)=O)cs2)cc1OC
InChIInChI=1S/C19H25N3O5S/c1-25-15-8-7-13(10-16(15)26-2)18-22-14(12-28-18)11-27-17(23)6-4-3-5-9-21-19(20)24/h7-8,10,12H,3-6,9,11H2,1-2H3,(H3,20,21,24)
InChIKeyWTMYXZLBFZSSJU-UHFFFAOYSA-N
XLogP3.10
TPSA112.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 2,3,4,5,6-pentamethylbenzoate
CID 7235380
[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 4-hydroxybenzoate
CID 7866611
[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 4-ethoxy-3-methoxybenzoate
CID 16516068
[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl naphthalene-2-carboxylate
CID 7697717
[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 5-fluoro-2-methoxybenzoate
CID 31221439
[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl naphthalene-1-carboxylate
CID 7785192
(5-acetyl-2-methoxyphenyl)methyl 6-(carbamoylamino)hexanoate
CID 8860206
(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl 3-(3,4-dimethoxyphenyl)propanoate
CID 8849808
[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 3-fluorobenzoate
CID 7758579
2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-N-[4-(4-methylphenoxy)butyl]acetamide
CID 55799785
[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 5-chloro-2-hydroxybenzoate
CID 7787439
[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 2-chloro-4,5-difluorobenzoate
CID 16528229

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 6-(carbamoylamino)hexanoate?
The IUPAC name of [2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 6-(carbamoylamino)hexanoate (CID 8863101) is [2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 6-(carbamoylamino)hexanoate.
What is the SMILES notation for [2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 6-(carbamoylamino)hexanoate?
The canonical SMILES for [2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 6-(carbamoylamino)hexanoate is COc1ccc(-c2nc(COC(=O)CCCCCNC(N)=O)cs2)cc1OC.
What is the InChIKey of [2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 6-(carbamoylamino)hexanoate?
The InChIKey is WTMYXZLBFZSSJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O5S/c1-25-15-8-7-13(10-16(15)26-2)18-22-14(12-28-18)11-27-17(23)6-4-3-5-9-21-19(20)24/h7-8,10,12H,3-6,9,11H2,1-2H3,(H3,20,21,24).
What are the key properties of [2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 6-(carbamoylamino)hexanoate?
[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 6-(carbamoylamino)hexanoate has a molecular weight of 407.49 g/mol, XLogP of 3.10, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 6-(carbamoylamino)hexanoate is sourced from PubChem (CID 8863101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).