3-(2,6-dimethylphenyl)-1-[[4-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]-1-(2-methoxyethyl)urea

C29H37N5O4S — CID 5030857

IUPAC3-(2,6-dimethylphenyl)-1-[[4-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]-1-(2-methoxyethyl)urea
SMILESCCOc1ccccc1N1CCN(C(=O)c2csc(CN(CCOC)C(=O)Nc3c(C)cccc3C)n2)CC1
InChIInChI=1S/C29H37N5O4S/c1-5-38-25-12-7-6-11-24(25)32-13-15-33(16-14-32)28(35)23-20-39-26(30-23)19-34(17-18-37-4)29(36)31-27-21(2)9-8-10-22(27)3/h6-12,20H,5,13-19H2,1-4H3,(H,31,36)
InChIKeyQOUUEAGGKBWKJJ-UHFFFAOYSA-N
MW551.71 g/mol
LogP4.80
Rot. Bonds10

About 3-(2,6-dimethylphenyl)-1-[[4-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]-1-(2-methoxyethyl)urea

3-(2,6-dimethylphenyl)-1-[[4-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]-1-(2-methoxyethyl)urea (PubChem CID 5030857) has the molecular formula C29H37N5O4S and a molecular weight of 551.71 g/mol. Its IUPAC name is 3-(2,6-dimethylphenyl)-1-[[4-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]-1-(2-methoxyethyl)urea.

Molecular Properties

Compound Name3-(2,6-dimethylphenyl)-1-[[4-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]-1-(2-methoxyethyl)urea
PubChem CID5030857
Molecular FormulaC29H37N5O4S
Molecular Weight551.71 g/mol
Exact Mass551.26
IUPAC Name3-(2,6-dimethylphenyl)-1-[[4-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]-1-(2-methoxyethyl)urea
SMILESCCOc1ccccc1N1CCN(C(=O)c2csc(CN(CCOC)C(=O)Nc3c(C)cccc3C)n2)CC1
InChIInChI=1S/C29H37N5O4S/c1-5-38-25-12-7-6-11-24(25)32-13-15-33(16-14-32)28(35)23-20-39-26(30-23)19-34(17-18-37-4)29(36)31-27-21(2)9-8-10-22(27)3/h6-12,20H,5,13-19H2,1-4H3,(H,31,36)
InChIKeyQOUUEAGGKBWKJJ-UHFFFAOYSA-N
XLogP4.80
TPSA87.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.71
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[[4-[4-(2-chlorophenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]-3-(2,6-dimethylphenyl)-1-(2-methoxyethyl)urea
CID 3553757
1-[[4-(4-benzhydrylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]methyl]-3-(2,6-dimethylphenyl)-1-(2-methoxyethyl)urea
CID 3997032
3-(2,6-dimethylphenyl)-1-(2-methoxyethyl)-1-[[4-(4-methylpiperidine-1-carbonyl)-1,3-thiazol-2-yl]methyl]urea
CID 42769558
3-(3,4-dichlorophenyl)-1-[[4-[4-(2-fluorophenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]-1-(2-methoxyethyl)urea
CID 3298487
1-[[4-[4-(2-chlorophenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]-3-(2,6-dimethylphenyl)-1-propan-2-ylurea
CID 1199635
1-[[4-(4-benzhydrylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]methyl]-3-(4-chlorophenyl)-1-(2-methoxyethyl)urea
CID 42769533
[2-[[2-(3,4-dimethoxyphenyl)ethyl-[(4-methylphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone
CID 4219827
3-(3-chlorophenyl)-1-(2-methoxyethyl)-1-[[4-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]methyl]urea
CID 4027870
2-[[(2,6-dimethylphenyl)carbamoyl-(2-methoxyethyl)amino]methyl]-N-(pyridin-4-ylmethyl)-1,3-thiazole-4-carboxamide
CID 42769561
1-[[4-(4-benzylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]methyl]-1-(2-methoxyethyl)-3-(4-propan-2-ylphenyl)urea
CID 3913936
methyl 2-[[(2,6-dimethylphenyl)carbamoyl-(3-ethoxypropyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 5211368
3-(3,4-dichlorophenyl)-1-(2-methoxyethyl)-1-[[4-(pyrrolidine-1-carbonyl)-1,3-thiazol-2-yl]methyl]urea
CID 42769540

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dimethylphenyl)-1-[[4-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]-1-(2-methoxyethyl)urea?
The IUPAC name of 3-(2,6-dimethylphenyl)-1-[[4-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]-1-(2-methoxyethyl)urea (CID 5030857) is 3-(2,6-dimethylphenyl)-1-[[4-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]-1-(2-methoxyethyl)urea.
What is the SMILES notation for 3-(2,6-dimethylphenyl)-1-[[4-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]-1-(2-methoxyethyl)urea?
The canonical SMILES for 3-(2,6-dimethylphenyl)-1-[[4-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]-1-(2-methoxyethyl)urea is CCOc1ccccc1N1CCN(C(=O)c2csc(CN(CCOC)C(=O)Nc3c(C)cccc3C)n2)CC1.
What is the InChIKey of 3-(2,6-dimethylphenyl)-1-[[4-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]-1-(2-methoxyethyl)urea?
The InChIKey is QOUUEAGGKBWKJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N5O4S/c1-5-38-25-12-7-6-11-24(25)32-13-15-33(16-14-32)28(35)23-20-39-26(30-23)19-34(17-18-37-4)29(36)31-27-21(2)9-8-10-22(27)3/h6-12,20H,5,13-19H2,1-4H3,(H,31,36).
What are the key properties of 3-(2,6-dimethylphenyl)-1-[[4-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]-1-(2-methoxyethyl)urea?
3-(2,6-dimethylphenyl)-1-[[4-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]-1-(2-methoxyethyl)urea has a molecular weight of 551.71 g/mol, XLogP of 4.80, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dimethylphenyl)-1-[[4-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]-1-(2-methoxyethyl)urea is sourced from PubChem (CID 5030857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).