3-[3-(cyclohexyloxymethyl)phenyl]-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]urea

C20H27N3O2S — CID 86856207

IUPAC3-[3-(cyclohexyloxymethyl)phenyl]-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]urea
SMILESCc1nc(CN(C)C(=O)Nc2cccc(COC3CCCCC3)c2)cs1
InChIInChI=1S/C20H27N3O2S/c1-15-21-18(14-26-15)12-23(2)20(24)22-17-8-6-7-16(11-17)13-25-19-9-4-3-5-10-19/h6-8,11,14,19H,3-5,9-10,12-13H2,1-2H3,(H,22,24)
InChIKeyIEZHTTTWYYOCIT-UHFFFAOYSA-N
MW373.52 g/mol
LogP4.96
Rot. Bonds6

About 3-[3-(cyclohexyloxymethyl)phenyl]-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]urea

3-[3-(cyclohexyloxymethyl)phenyl]-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]urea (PubChem CID 86856207) has the molecular formula C20H27N3O2S and a molecular weight of 373.52 g/mol. Its IUPAC name is 3-[3-(cyclohexyloxymethyl)phenyl]-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]urea.

Molecular Properties

Compound Name3-[3-(cyclohexyloxymethyl)phenyl]-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]urea
PubChem CID86856207
Molecular FormulaC20H27N3O2S
Molecular Weight373.52 g/mol
Exact Mass373.18
IUPAC Name3-[3-(cyclohexyloxymethyl)phenyl]-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]urea
SMILESCc1nc(CN(C)C(=O)Nc2cccc(COC3CCCCC3)c2)cs1
InChIInChI=1S/C20H27N3O2S/c1-15-21-18(14-26-15)12-23(2)20(24)22-17-8-6-7-16(11-17)13-25-19-9-4-3-5-10-19/h6-8,11,14,19H,3-5,9-10,12-13H2,1-2H3,(H,22,24)
InChIKeyIEZHTTTWYYOCIT-UHFFFAOYSA-N
XLogP4.96
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.52
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-cyclooctyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]urea
CID 47455518
N-[3-(cyclohexyloxymethyl)phenyl]-2-pyrimidin-2-yl-1,3-thiazole-4-carboxamide
CID 86849988
1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 109423915
N-[3-[[[ethylamino-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide
CID 109423669
methyl 4-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]benzoate
CID 86856106
2-amino-N-[3-(cyclohexyloxymethyl)phenyl]acetamide;hydrochloride
CID 119306238
N-[3-[[[ethylamino-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
CID 109421349
2-[[N,N'-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]-N-(3-ethylphenyl)acetamide
CID 109422912
(2R)-N-[3-(cyclohexyloxymethyl)phenyl]-2-methylsulfonylpropanamide
CID 97435359
N-[3-(cyclohexyloxymethyl)phenyl]-2-methyl-3-(methylamino)propanamide;hydrochloride
CID 119753884
2-(dimethylamino)-N-[3-[[[N,N'-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]methyl]phenyl]acetamide
CID 109422956
N-[4-fluoro-3-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]phenyl]acetamide
CID 86856078

Frequently Asked Questions

What is the IUPAC name of 3-[3-(cyclohexyloxymethyl)phenyl]-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]urea?
The IUPAC name of 3-[3-(cyclohexyloxymethyl)phenyl]-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]urea (CID 86856207) is 3-[3-(cyclohexyloxymethyl)phenyl]-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]urea.
What is the SMILES notation for 3-[3-(cyclohexyloxymethyl)phenyl]-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]urea?
The canonical SMILES for 3-[3-(cyclohexyloxymethyl)phenyl]-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]urea is Cc1nc(CN(C)C(=O)Nc2cccc(COC3CCCCC3)c2)cs1.
What is the InChIKey of 3-[3-(cyclohexyloxymethyl)phenyl]-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]urea?
The InChIKey is IEZHTTTWYYOCIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O2S/c1-15-21-18(14-26-15)12-23(2)20(24)22-17-8-6-7-16(11-17)13-25-19-9-4-3-5-10-19/h6-8,11,14,19H,3-5,9-10,12-13H2,1-2H3,(H,22,24).
What are the key properties of 3-[3-(cyclohexyloxymethyl)phenyl]-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]urea?
3-[3-(cyclohexyloxymethyl)phenyl]-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]urea has a molecular weight of 373.52 g/mol, XLogP of 4.96, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(cyclohexyloxymethyl)phenyl]-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]urea is sourced from PubChem (CID 86856207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).