1-butan-2-yl-1-[[2-[(2-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-3-(4-methylphenyl)urea

C24H29N3O3S — CID 46009645

IUPAC1-butan-2-yl-1-[[2-[(2-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-3-(4-methylphenyl)urea
SMILESCCC(C)N(Cc1csc(COc2ccccc2OC)n1)C(=O)Nc1ccc(C)cc1
InChIInChI=1S/C24H29N3O3S/c1-5-18(3)27(24(28)26-19-12-10-17(2)11-13-19)14-20-16-31-23(25-20)15-30-22-9-7-6-8-21(22)29-4/h6-13,16,18H,5,14-15H2,1-4H3,(H,26,28)
InChIKeyJBFQBPLPTNKKAN-UHFFFAOYSA-N
MW439.58 g/mol
LogP5.87
Rot. Bonds9

About 1-butan-2-yl-1-[[2-[(2-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-3-(4-methylphenyl)urea

1-butan-2-yl-1-[[2-[(2-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-3-(4-methylphenyl)urea (PubChem CID 46009645) has the molecular formula C24H29N3O3S and a molecular weight of 439.58 g/mol. Its IUPAC name is 1-butan-2-yl-1-[[2-[(2-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-3-(4-methylphenyl)urea.

Molecular Properties

Compound Name1-butan-2-yl-1-[[2-[(2-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-3-(4-methylphenyl)urea
PubChem CID46009645
Molecular FormulaC24H29N3O3S
Molecular Weight439.58 g/mol
Exact Mass439.19
IUPAC Name1-butan-2-yl-1-[[2-[(2-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-3-(4-methylphenyl)urea
SMILESCCC(C)N(Cc1csc(COc2ccccc2OC)n1)C(=O)Nc1ccc(C)cc1
InChIInChI=1S/C24H29N3O3S/c1-5-18(3)27(24(28)26-19-12-10-17(2)11-13-19)14-20-16-31-23(25-20)15-30-22-9-7-6-8-21(22)29-4/h6-13,16,18H,5,14-15H2,1-4H3,(H,26,28)
InChIKeyJBFQBPLPTNKKAN-UHFFFAOYSA-N
XLogP5.87
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.58
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2S)-butan-2-yl]-N-[[2-[(2-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzamide
CID 93165197
1-butan-2-yl-3-tert-butyl-1-[[2-[(2-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]urea
CID 46009736
1-[(2R)-butan-2-yl]-1-[[2-[(2-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-3-propan-2-ylurea
CID 93166017
N-[(2R)-butan-2-yl]-N-[[2-[(2-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]methyl]furan-2-carboxamide
CID 93165184
N-[(2R)-butan-2-yl]-2-methoxy-N-[[2-[(2,3,5-trimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzamide
CID 93165250
1-butan-2-yl-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-3-(4-methylphenyl)urea
CID 42708378
N-[(2R)-butan-2-yl]-N-[[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]acetamide
CID 93165865
N-[(2S)-butan-2-yl]-N-[[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]acetamide
CID 93165866
N-butan-2-yl-2-methyl-N-[[2-[(2-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzamide
CID 46009415
N-[(2R)-butan-2-yl]-N-[[2-[(2,6-dimethoxyphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-3-methylbutanamide
CID 93165943
N-[(2R)-butan-2-yl]-N-[[2-[(2-propan-2-ylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]propanamide
CID 93165084
1-[(2S)-butan-2-yl]-3-tert-butyl-1-[[2-[(4-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]methyl]urea
CID 93165988

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-1-[[2-[(2-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-3-(4-methylphenyl)urea?
The IUPAC name of 1-butan-2-yl-1-[[2-[(2-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-3-(4-methylphenyl)urea (CID 46009645) is 1-butan-2-yl-1-[[2-[(2-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-3-(4-methylphenyl)urea.
What is the SMILES notation for 1-butan-2-yl-1-[[2-[(2-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-3-(4-methylphenyl)urea?
The canonical SMILES for 1-butan-2-yl-1-[[2-[(2-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-3-(4-methylphenyl)urea is CCC(C)N(Cc1csc(COc2ccccc2OC)n1)C(=O)Nc1ccc(C)cc1.
What is the InChIKey of 1-butan-2-yl-1-[[2-[(2-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-3-(4-methylphenyl)urea?
The InChIKey is JBFQBPLPTNKKAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O3S/c1-5-18(3)27(24(28)26-19-12-10-17(2)11-13-19)14-20-16-31-23(25-20)15-30-22-9-7-6-8-21(22)29-4/h6-13,16,18H,5,14-15H2,1-4H3,(H,26,28).
What are the key properties of 1-butan-2-yl-1-[[2-[(2-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-3-(4-methylphenyl)urea?
1-butan-2-yl-1-[[2-[(2-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-3-(4-methylphenyl)urea has a molecular weight of 439.58 g/mol, XLogP of 5.87, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-1-[[2-[(2-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-3-(4-methylphenyl)urea is sourced from PubChem (CID 46009645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).