1-ethyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-[[(3R)-oxolan-3-yl]methyl]urea

C13H21N3O2S — CID 94047836

IUPAC1-ethyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-[[(3R)-oxolan-3-yl]methyl]urea
SMILESCCN(C[C@H]1CCOC1)C(=O)NCc1csc(C)n1
InChIInChI=1S/C13H21N3O2S/c1-3-16(7-11-4-5-18-8-11)13(17)14-6-12-9-19-10(2)15-12/h9,11H,3-8H2,1-2H3,(H,14,17)/t11-/m1/s1
InChIKeyXCBHUBAUILCUCK-LLVKDONJSA-N
MW283.40 g/mol
LogP2.02
Rot. Bonds5

About 1-ethyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-[[(3R)-oxolan-3-yl]methyl]urea

1-ethyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-[[(3R)-oxolan-3-yl]methyl]urea (PubChem CID 94047836) has the molecular formula C13H21N3O2S and a molecular weight of 283.40 g/mol. Its IUPAC name is 1-ethyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-[[(3R)-oxolan-3-yl]methyl]urea.

Molecular Properties

Compound Name1-ethyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-[[(3R)-oxolan-3-yl]methyl]urea
PubChem CID94047836
Molecular FormulaC13H21N3O2S
Molecular Weight283.40 g/mol
Exact Mass283.14
IUPAC Name1-ethyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-[[(3R)-oxolan-3-yl]methyl]urea
SMILESCCN(C[C@H]1CCOC1)C(=O)NCc1csc(C)n1
InChIInChI=1S/C13H21N3O2S/c1-3-16(7-11-4-5-18-8-11)13(17)14-6-12-9-19-10(2)15-12/h9,11H,3-8H2,1-2H3,(H,14,17)/t11-/m1/s1
InChIKeyXCBHUBAUILCUCK-LLVKDONJSA-N
XLogP2.02
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-[[(3R)-oxolan-3-yl]methyl]urea?
The IUPAC name of 1-ethyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-[[(3R)-oxolan-3-yl]methyl]urea (CID 94047836) is 1-ethyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-[[(3R)-oxolan-3-yl]methyl]urea.
What is the SMILES notation for 1-ethyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-[[(3R)-oxolan-3-yl]methyl]urea?
The canonical SMILES for 1-ethyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-[[(3R)-oxolan-3-yl]methyl]urea is CCN(C[C@H]1CCOC1)C(=O)NCc1csc(C)n1.
What is the InChIKey of 1-ethyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-[[(3R)-oxolan-3-yl]methyl]urea?
The InChIKey is XCBHUBAUILCUCK-LLVKDONJSA-N. The full InChI is InChI=1S/C13H21N3O2S/c1-3-16(7-11-4-5-18-8-11)13(17)14-6-12-9-19-10(2)15-12/h9,11H,3-8H2,1-2H3,(H,14,17)/t11-/m1/s1.
What are the key properties of 1-ethyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-[[(3R)-oxolan-3-yl]methyl]urea?
1-ethyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-[[(3R)-oxolan-3-yl]methyl]urea has a molecular weight of 283.40 g/mol, XLogP of 2.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-[[(3R)-oxolan-3-yl]methyl]urea is sourced from PubChem (CID 94047836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).