1-(1-cyclobutylethyl)-1-[(2,4-dimethoxyphenyl)methyl]-3-[5-(oxan-2-yl)-1,3-thiazol-2-yl]urea

C24H33N3O4S — CID 166343279

IUPAC1-(1-cyclobutylethyl)-1-[(2,4-dimethoxyphenyl)methyl]-3-[5-(oxan-2-yl)-1,3-thiazol-2-yl]urea
SMILESCOc1ccc(CN(C(=O)Nc2ncc(C3CCCCO3)s2)C(C)C2CCC2)c(OC)c1
InChIInChI=1S/C24H33N3O4S/c1-16(17-7-6-8-17)27(15-18-10-11-19(29-2)13-21(18)30-3)24(28)26-23-25-14-22(32-23)20-9-4-5-12-31-20/h10-11,13-14,16-17,20H,4-9,12,15H2,1-3H3,(H,25,26,28)
InChIKeyDHLBOAPPEJLTDU-UHFFFAOYSA-N
MW459.61 g/mol
LogP5.62
Rot. Bonds8

About 1-(1-cyclobutylethyl)-1-[(2,4-dimethoxyphenyl)methyl]-3-[5-(oxan-2-yl)-1,3-thiazol-2-yl]urea

1-(1-cyclobutylethyl)-1-[(2,4-dimethoxyphenyl)methyl]-3-[5-(oxan-2-yl)-1,3-thiazol-2-yl]urea (PubChem CID 166343279) has the molecular formula C24H33N3O4S and a molecular weight of 459.61 g/mol. Its IUPAC name is 1-(1-cyclobutylethyl)-1-[(2,4-dimethoxyphenyl)methyl]-3-[5-(oxan-2-yl)-1,3-thiazol-2-yl]urea.

Molecular Properties

Compound Name1-(1-cyclobutylethyl)-1-[(2,4-dimethoxyphenyl)methyl]-3-[5-(oxan-2-yl)-1,3-thiazol-2-yl]urea
PubChem CID166343279
Molecular FormulaC24H33N3O4S
Molecular Weight459.61 g/mol
Exact Mass459.22
IUPAC Name1-(1-cyclobutylethyl)-1-[(2,4-dimethoxyphenyl)methyl]-3-[5-(oxan-2-yl)-1,3-thiazol-2-yl]urea
SMILESCOc1ccc(CN(C(=O)Nc2ncc(C3CCCCO3)s2)C(C)C2CCC2)c(OC)c1
InChIInChI=1S/C24H33N3O4S/c1-16(17-7-6-8-17)27(15-18-10-11-19(29-2)13-21(18)30-3)24(28)26-23-25-14-22(32-23)20-9-4-5-12-31-20/h10-11,13-14,16-17,20H,4-9,12,15H2,1-3H3,(H,25,26,28)
InChIKeyDHLBOAPPEJLTDU-UHFFFAOYSA-N
XLogP5.62
TPSA72.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.61
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-cyclohexyl-1-cyclopentyl-1-[(2,4-dimethoxyphenyl)methyl]urea
CID 4276870
5-[[1-cyclopropylethyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-1,3-thiazol-2-amine;hydrochloride
CID 120904118
1-cyclopentyl-1-[(2,4-dimethoxyphenyl)methyl]-3-(4-methoxyphenyl)urea
CID 74231555
N-cyclopentyl-2-(2,4-dimethoxyphenyl)acetamide
CID 17474203
1-[(2,4-dimethoxyphenyl)methyl]-N-[1-(oxolan-2-yl)ethyl]pyrazolo[3,4-b]pyridine-5-carboxamide
CID 55632561
3-(2,4-dimethoxyphenyl)-1-methyl-1-[2-[(2R)-oxan-2-yl]ethyl]urea
CID 124523163
N-[(2,4-dimethoxyphenyl)methyl]-1-(oxan-4-yl)ethanamine
CID 103769004
(2S)-N-cyclohexyl-2-(2,4-dimethoxyanilino)propanamide
CID 92717913
1-cyclopropyl-N-[(2,4-dimethoxyphenyl)methyl]ethanamine
CID 43400133
N-[(2,4-dimethoxyphenyl)methyl]-1-(oxolan-2-yl)-N-[(2-propan-2-ylpyrimidin-5-yl)methyl]methanamine;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 171672130
N-cycloheptyl-1-[(2,4-dimethoxyphenyl)methyl]pyrazolo[3,4-b]pyridine-5-carboxamide
CID 46410868
5-[[(2,4-dimethoxyphenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]pyrimidin-2-amine
CID 46962834

Frequently Asked Questions

What is the IUPAC name of 1-(1-cyclobutylethyl)-1-[(2,4-dimethoxyphenyl)methyl]-3-[5-(oxan-2-yl)-1,3-thiazol-2-yl]urea?
The IUPAC name of 1-(1-cyclobutylethyl)-1-[(2,4-dimethoxyphenyl)methyl]-3-[5-(oxan-2-yl)-1,3-thiazol-2-yl]urea (CID 166343279) is 1-(1-cyclobutylethyl)-1-[(2,4-dimethoxyphenyl)methyl]-3-[5-(oxan-2-yl)-1,3-thiazol-2-yl]urea.
What is the SMILES notation for 1-(1-cyclobutylethyl)-1-[(2,4-dimethoxyphenyl)methyl]-3-[5-(oxan-2-yl)-1,3-thiazol-2-yl]urea?
The canonical SMILES for 1-(1-cyclobutylethyl)-1-[(2,4-dimethoxyphenyl)methyl]-3-[5-(oxan-2-yl)-1,3-thiazol-2-yl]urea is COc1ccc(CN(C(=O)Nc2ncc(C3CCCCO3)s2)C(C)C2CCC2)c(OC)c1.
What is the InChIKey of 1-(1-cyclobutylethyl)-1-[(2,4-dimethoxyphenyl)methyl]-3-[5-(oxan-2-yl)-1,3-thiazol-2-yl]urea?
The InChIKey is DHLBOAPPEJLTDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O4S/c1-16(17-7-6-8-17)27(15-18-10-11-19(29-2)13-21(18)30-3)24(28)26-23-25-14-22(32-23)20-9-4-5-12-31-20/h10-11,13-14,16-17,20H,4-9,12,15H2,1-3H3,(H,25,26,28).
What are the key properties of 1-(1-cyclobutylethyl)-1-[(2,4-dimethoxyphenyl)methyl]-3-[5-(oxan-2-yl)-1,3-thiazol-2-yl]urea?
1-(1-cyclobutylethyl)-1-[(2,4-dimethoxyphenyl)methyl]-3-[5-(oxan-2-yl)-1,3-thiazol-2-yl]urea has a molecular weight of 459.61 g/mol, XLogP of 5.62, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-cyclobutylethyl)-1-[(2,4-dimethoxyphenyl)methyl]-3-[5-(oxan-2-yl)-1,3-thiazol-2-yl]urea is sourced from PubChem (CID 166343279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).