1-[[4-(4-benzylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]methyl]-1-(2-methoxyethyl)-3-(4-propan-2-ylphenyl)urea

C29H37N5O3S — CID 3913936

IUPAC1-[[4-(4-benzylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]methyl]-1-(2-methoxyethyl)-3-(4-propan-2-ylphenyl)urea
SMILESCOCCN(Cc1nc(C(=O)N2CCN(Cc3ccccc3)CC2)cs1)C(=O)Nc1ccc(C(C)C)cc1
InChIInChI=1S/C29H37N5O3S/c1-22(2)24-9-11-25(12-10-24)30-29(36)34(17-18-37-3)20-27-31-26(21-38-27)28(35)33-15-13-32(14-16-33)19-23-7-5-4-6-8-23/h4-12,21-22H,13-20H2,1-3H3,(H,30,36)
InChIKeyZZGBQHVCBHDCFC-UHFFFAOYSA-N
MW535.71 g/mol
LogP4.91
Rot. Bonds10

About 1-[[4-(4-benzylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]methyl]-1-(2-methoxyethyl)-3-(4-propan-2-ylphenyl)urea

1-[[4-(4-benzylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]methyl]-1-(2-methoxyethyl)-3-(4-propan-2-ylphenyl)urea (PubChem CID 3913936) has the molecular formula C29H37N5O3S and a molecular weight of 535.71 g/mol. Its IUPAC name is 1-[[4-(4-benzylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]methyl]-1-(2-methoxyethyl)-3-(4-propan-2-ylphenyl)urea.

Molecular Properties

Compound Name1-[[4-(4-benzylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]methyl]-1-(2-methoxyethyl)-3-(4-propan-2-ylphenyl)urea
PubChem CID3913936
Molecular FormulaC29H37N5O3S
Molecular Weight535.71 g/mol
Exact Mass535.26
IUPAC Name1-[[4-(4-benzylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]methyl]-1-(2-methoxyethyl)-3-(4-propan-2-ylphenyl)urea
SMILESCOCCN(Cc1nc(C(=O)N2CCN(Cc3ccccc3)CC2)cs1)C(=O)Nc1ccc(C(C)C)cc1
InChIInChI=1S/C29H37N5O3S/c1-22(2)24-9-11-25(12-10-24)30-29(36)34(17-18-37-3)20-27-31-26(21-38-27)28(35)33-15-13-32(14-16-33)19-23-7-5-4-6-8-23/h4-12,21-22H,13-20H2,1-3H3,(H,30,36)
InChIKeyZZGBQHVCBHDCFC-UHFFFAOYSA-N
XLogP4.91
TPSA78.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.71
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[[4-(4-benzhydrylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]methyl]-3-(4-chlorophenyl)-1-(2-methoxyethyl)urea
CID 42769533
1-[[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]-3-(3-chlorophenyl)-1-(2-methoxyethyl)urea
CID 4214772
3-(3,4-dichlorophenyl)-1-(2-methoxyethyl)-1-[[4-(pyrrolidine-1-carbonyl)-1,3-thiazol-2-yl]methyl]urea
CID 42769540
1-[[4-(4-benzylpiperidine-1-carbonyl)-1,3-thiazol-2-yl]methyl]-3-(3-chlorophenyl)-1-(2-methoxyethyl)urea
CID 4269742
1-[[4-(4-benzhydrylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]methyl]-3-(2,6-dimethylphenyl)-1-(2-methoxyethyl)urea
CID 3997032
3-(3,4-dichlorophenyl)-1-[[4-[4-(2-fluorophenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]-1-(2-methoxyethyl)urea
CID 3298487
N-benzyl-2-[[(4-chlorophenyl)carbamoyl-(2-methoxyethyl)amino]methyl]-1,3-thiazole-4-carboxamide
CID 5233943
3-(3-chlorophenyl)-1-(2-methoxyethyl)-1-[[4-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]methyl]urea
CID 4027870
2-[[(4-chlorophenyl)carbamoyl-(2-methoxyethyl)amino]methyl]-N-(2-methylpropyl)-1,3-thiazole-4-carboxamide
CID 3342044
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]-1-propan-2-yl-3-(4-propan-2-ylphenyl)urea
CID 4316854
1-[[4-(4-acetylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]methyl]-1-propan-2-yl-3-(4-propan-2-ylphenyl)urea
CID 1199692

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(4-benzylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]methyl]-1-(2-methoxyethyl)-3-(4-propan-2-ylphenyl)urea?
The IUPAC name of 1-[[4-(4-benzylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]methyl]-1-(2-methoxyethyl)-3-(4-propan-2-ylphenyl)urea (CID 3913936) is 1-[[4-(4-benzylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]methyl]-1-(2-methoxyethyl)-3-(4-propan-2-ylphenyl)urea.
What is the SMILES notation for 1-[[4-(4-benzylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]methyl]-1-(2-methoxyethyl)-3-(4-propan-2-ylphenyl)urea?
The canonical SMILES for 1-[[4-(4-benzylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]methyl]-1-(2-methoxyethyl)-3-(4-propan-2-ylphenyl)urea is COCCN(Cc1nc(C(=O)N2CCN(Cc3ccccc3)CC2)cs1)C(=O)Nc1ccc(C(C)C)cc1.
What is the InChIKey of 1-[[4-(4-benzylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]methyl]-1-(2-methoxyethyl)-3-(4-propan-2-ylphenyl)urea?
The InChIKey is ZZGBQHVCBHDCFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N5O3S/c1-22(2)24-9-11-25(12-10-24)30-29(36)34(17-18-37-3)20-27-31-26(21-38-27)28(35)33-15-13-32(14-16-33)19-23-7-5-4-6-8-23/h4-12,21-22H,13-20H2,1-3H3,(H,30,36).
What are the key properties of 1-[[4-(4-benzylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]methyl]-1-(2-methoxyethyl)-3-(4-propan-2-ylphenyl)urea?
1-[[4-(4-benzylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]methyl]-1-(2-methoxyethyl)-3-(4-propan-2-ylphenyl)urea has a molecular weight of 535.71 g/mol, XLogP of 4.91, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(4-benzylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]methyl]-1-(2-methoxyethyl)-3-(4-propan-2-ylphenyl)urea is sourced from PubChem (CID 3913936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).