1-[[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]-3-(3-chlorophenyl)-1-(2-methoxyethyl)urea

C27H30ClN5O5S — CID 4214772

IUPAC1-[[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]-3-(3-chlorophenyl)-1-(2-methoxyethyl)urea
SMILESCOCCN(Cc1nc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cs1)C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C27H30ClN5O5S/c1-36-12-11-33(27(35)29-21-4-2-3-20(28)14-21)16-25-30-22(17-39-25)26(34)32-9-7-31(8-10-32)15-19-5-6-23-24(13-19)38-18-37-23/h2-6,13-14,17H,7-12,15-16,18H2,1H3,(H,29,35)
InChIKeyXFQPANAHAULEEE-UHFFFAOYSA-N
MW572.09 g/mol
LogP4.16
Rot. Bonds9

About 1-[[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]-3-(3-chlorophenyl)-1-(2-methoxyethyl)urea

1-[[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]-3-(3-chlorophenyl)-1-(2-methoxyethyl)urea (PubChem CID 4214772) has the molecular formula C27H30ClN5O5S and a molecular weight of 572.09 g/mol. Its IUPAC name is 1-[[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]-3-(3-chlorophenyl)-1-(2-methoxyethyl)urea.

Molecular Properties

Compound Name1-[[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]-3-(3-chlorophenyl)-1-(2-methoxyethyl)urea
PubChem CID4214772
Molecular FormulaC27H30ClN5O5S
Molecular Weight572.09 g/mol
Exact Mass571.17
IUPAC Name1-[[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]-3-(3-chlorophenyl)-1-(2-methoxyethyl)urea
SMILESCOCCN(Cc1nc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cs1)C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C27H30ClN5O5S/c1-36-12-11-33(27(35)29-21-4-2-3-20(28)14-21)16-25-30-22(17-39-25)26(34)32-9-7-31(8-10-32)15-19-5-6-23-24(13-19)38-18-37-23/h2-6,13-14,17H,7-12,15-16,18H2,1H3,(H,29,35)
InChIKeyXFQPANAHAULEEE-UHFFFAOYSA-N
XLogP4.16
TPSA96.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.09
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-(3-chlorophenyl)-1-(2-methoxyethyl)-1-[[4-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]methyl]urea
CID 4027870
1-[[4-(4-benzylpiperidine-1-carbonyl)-1,3-thiazol-2-yl]methyl]-3-(3-chlorophenyl)-1-(2-methoxyethyl)urea
CID 4269742
1-[[4-(4-benzylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]methyl]-1-(2-methoxyethyl)-3-(4-propan-2-ylphenyl)urea
CID 3913936
2-[[(3-chlorophenyl)carbamoyl-(2-methoxyethyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 7144729
3-(3,4-dichlorophenyl)-1-(2-methoxyethyl)-1-[[4-(pyrrolidine-1-carbonyl)-1,3-thiazol-2-yl]methyl]urea
CID 42769540
1-[[4-(4-benzhydrylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]methyl]-3-(4-chlorophenyl)-1-(2-methoxyethyl)urea
CID 42769533
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-(1,3-benzodioxol-5-ylmethyl)-2-[[2-methoxyethyl-[(4-propan-2-ylphenyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxamide
CID 3375110
4-(1,3-benzodioxol-5-ylmethyl)-N-(3-chlorophenyl)piperazine-1-carboxamide
CID 1079402
1-[[4-[4-(2-chlorophenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]-3-(2,6-dimethylphenyl)-1-(2-methoxyethyl)urea
CID 3553757
2-[[(3-chlorophenyl)carbamoyl-(2-methoxyethyl)amino]methyl]-N-(pyridin-2-ylmethyl)-1,3-thiazole-4-carboxamide
CID 3417946
[2-[[1,3-benzodioxol-5-ylmethyl-[(4-methylphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone
CID 42779165

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]-3-(3-chlorophenyl)-1-(2-methoxyethyl)urea?
The IUPAC name of 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) is 1-[[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]-3-(3-chlorophenyl)-1-(2-methoxyethyl)urea.
What is the SMILES notation for 1-[[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]-3-(3-chlorophenyl)-1-(2-methoxyethyl)urea?
The canonical SMILES for 1-[[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]-3-(3-chlorophenyl)-1-(2-methoxyethyl)urea is COCCN(Cc1nc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cs1)C(=O)Nc1cccc(Cl)c1.
What is the InChIKey of 1-[[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]-3-(3-chlorophenyl)-1-(2-methoxyethyl)urea?
The InChIKey is XFQPANAHAULEEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN5O5S/c1-36-12-11-33(27(35)29-21-4-2-3-20(28)14-21)16-25-30-22(17-39-25)26(34)32-9-7-31(8-10-32)15-19-5-6-23-24(13-19)38-18-37-23/h2-6,13-14,17H,7-12,15-16,18H2,1H3,(H,29,35).
What are the key properties of 1-[[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]-3-(3-chlorophenyl)-1-(2-methoxyethyl)urea?
1-[[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]-3-(3-chlorophenyl)-1-(2-methoxyethyl)urea has a molecular weight of 572.09 g/mol, XLogP of 4.16, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]-3-(3-chlorophenyl)-1-(2-methoxyethyl)urea is sourced from PubChem (CID 4214772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).