1-(1,3-benzodioxol-5-ylmethyl)-1-methyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]urea

C15H17N3O3S — CID 51084068

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-1-methyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]urea
SMILESCc1nc(CNC(=O)N(C)Cc2ccc3c(c2)OCO3)cs1
InChIInChI=1S/C15H17N3O3S/c1-10-17-12(8-22-10)6-16-15(19)18(2)7-11-3-4-13-14(5-11)21-9-20-13/h3-5,8H,6-7,9H2,1-2H3,(H,16,19)
InChIKeyWLDAOGAALRAYHI-UHFFFAOYSA-N
MW319.39 g/mol
LogP2.52
Rot. Bonds4

About 1-(1,3-benzodioxol-5-ylmethyl)-1-methyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]urea

1-(1,3-benzodioxol-5-ylmethyl)-1-methyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]urea (PubChem CID 51084068) has the molecular formula C15H17N3O3S and a molecular weight of 319.39 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-1-methyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]urea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-1-methyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]urea
PubChem CID51084068
Molecular FormulaC15H17N3O3S
Molecular Weight319.39 g/mol
Exact Mass319.10
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-1-methyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]urea
SMILESCc1nc(CNC(=O)N(C)Cc2ccc3c(c2)OCO3)cs1
InChIInChI=1S/C15H17N3O3S/c1-10-17-12(8-22-10)6-16-15(19)18(2)7-11-3-4-13-14(5-11)21-9-20-13/h3-5,8H,6-7,9H2,1-2H3,(H,16,19)
InChIKeyWLDAOGAALRAYHI-UHFFFAOYSA-N
XLogP2.52
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.39
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-(1,3-benzodioxol-5-ylmethyl)-1-methyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]urea with MolForge

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 9124350
N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3-benzodioxole-5-carboxamide
CID 47044607
1-(1,3-benzodioxol-5-ylmethyl)-3-[(4-fluorophenyl)methyl]-1-methylurea
CID 38162398
2-amino-N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-1,3-thiazole-4-carboxamide
CID 62786857
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzamide
CID 34764554
3-[[4-(ethoxymethyl)phenyl]methyl]-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]urea
CID 86855090
N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-N-methylacetamide
CID 38041240
1-(1,3-benzodioxol-5-ylmethyl)-1-methyl-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]urea
CID 126769788
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-4-carboxamide
CID 56515554
N-(1,3-benzodioxol-5-ylmethyl)-N,6-dimethylpyridine-2-carboxamide
CID 32773709
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-methyl-3-(2-methylpropyl)urea
CID 47128112
N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-1,3-thiazole-4-carboxamide
CID 55143239

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-1-methyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]urea?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-1-methyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]urea (CID 51084068) is 1-(1,3-benzodioxol-5-ylmethyl)-1-methyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]urea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-1-methyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]urea?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-1-methyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]urea is Cc1nc(CNC(=O)N(C)Cc2ccc3c(c2)OCO3)cs1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-1-methyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]urea?
The InChIKey is WLDAOGAALRAYHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3S/c1-10-17-12(8-22-10)6-16-15(19)18(2)7-11-3-4-13-14(5-11)21-9-20-13/h3-5,8H,6-7,9H2,1-2H3,(H,16,19).
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-1-methyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]urea?
1-(1,3-benzodioxol-5-ylmethyl)-1-methyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]urea has a molecular weight of 319.39 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-1-methyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]urea is sourced from PubChem (CID 51084068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).