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

C15H17N3O3S — CID 86841692

IUPAC1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[(2-methyl-1,3-thiazol-5-yl)methyl]urea
SMILESCc1ncc(CNC(=O)NCCc2ccc3c(c2)OCO3)s1
InChIInChI=1S/C15H17N3O3S/c1-10-17-7-12(22-10)8-18-15(19)16-5-4-11-2-3-13-14(6-11)21-9-20-13/h2-3,6-7H,4-5,8-9H2,1H3,(H2,16,18,19)
InChIKeyZSEFPNLHGPQOCT-UHFFFAOYSA-N
MW319.39 g/mol
LogP2.22
Rot. Bonds5

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

1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[(2-methyl-1,3-thiazol-5-yl)methyl]urea (PubChem CID 86841692) has the molecular formula C15H17N3O3S and a molecular weight of 319.39 g/mol. Its IUPAC name is 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[(2-methyl-1,3-thiazol-5-yl)methyl]urea.

Molecular Properties

Compound Name1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[(2-methyl-1,3-thiazol-5-yl)methyl]urea
PubChem CID86841692
Molecular FormulaC15H17N3O3S
Molecular Weight319.39 g/mol
Exact Mass319.10
IUPAC Name1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[(2-methyl-1,3-thiazol-5-yl)methyl]urea
SMILESCc1ncc(CNC(=O)NCCc2ccc3c(c2)OCO3)s1
InChIInChI=1S/C15H17N3O3S/c1-10-17-7-12(22-10)8-18-15(19)16-5-4-11-2-3-13-14(6-11)21-9-20-13/h2-3,6-7H,4-5,8-9H2,1H3,(H2,16,18,19)
InChIKeyZSEFPNLHGPQOCT-UHFFFAOYSA-N
XLogP2.22
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.39
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-pentylurea
CID 47160647
1-(1,3-benzodioxol-5-ylmethyl)-3-propylurea
CID 17277591
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(quinolin-8-ylmethyl)urea
CID 86864145
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[(3-methoxyphenyl)methyl]urea
CID 86925143
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[(3-fluoro-4-methoxyphenyl)methyl]urea
CID 86928622
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(dimethylamino)ethyl]urea
CID 110372033
2-amino-N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-methylbutanamide
CID 68690999
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]urea
CID 86994191
1-(1,3-benzodioxol-5-ylmethyl)-3-pent-3-ynylurea
CID 75456637
methyl 2-[2-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoacetate
CID 14564794
3-amino-N-[2-(1,3-benzodioxol-5-yl)ethyl]butanamide
CID 115154322
1-(1,3-benzodioxol-5-ylmethyl)-3-[(5-chlorothiophen-2-yl)methyl]urea
CID 33410803

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[(2-methyl-1,3-thiazol-5-yl)methyl]urea?
The IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[(2-methyl-1,3-thiazol-5-yl)methyl]urea (CID 86841692) is 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[(2-methyl-1,3-thiazol-5-yl)methyl]urea.
What is the SMILES notation for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[(2-methyl-1,3-thiazol-5-yl)methyl]urea?
The canonical SMILES for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[(2-methyl-1,3-thiazol-5-yl)methyl]urea is Cc1ncc(CNC(=O)NCCc2ccc3c(c2)OCO3)s1.
What is the InChIKey of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[(2-methyl-1,3-thiazol-5-yl)methyl]urea?
The InChIKey is ZSEFPNLHGPQOCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3S/c1-10-17-7-12(22-10)8-18-15(19)16-5-4-11-2-3-13-14(6-11)21-9-20-13/h2-3,6-7H,4-5,8-9H2,1H3,(H2,16,18,19).
What are the key properties of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[(2-methyl-1,3-thiazol-5-yl)methyl]urea?
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[(2-methyl-1,3-thiazol-5-yl)methyl]urea has a molecular weight of 319.39 g/mol, XLogP of 2.22, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[(2-methyl-1,3-thiazol-5-yl)methyl]urea is sourced from PubChem (CID 86841692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).