[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone

C18H22ClN3O4S2 — CID 56572485

IUPAC[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone
SMILESCS(=O)(=O)CCN1CCN(C(=O)c2csc(COc3ccc(Cl)cc3)n2)CC1
InChIInChI=1S/C18H22ClN3O4S2/c1-28(24,25)11-10-21-6-8-22(9-7-21)18(23)16-13-27-17(20-16)12-26-15-4-2-14(19)3-5-15/h2-5,13H,6-12H2,1H3
InChIKeyDOGGMFVOYYVQIM-UHFFFAOYSA-N
MW443.98 g/mol
LogP2.18
Rot. Bonds7

About [2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone

[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone (PubChem CID 56572485) has the molecular formula C18H22ClN3O4S2 and a molecular weight of 443.98 g/mol. Its IUPAC name is [2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone
PubChem CID56572485
Molecular FormulaC18H22ClN3O4S2
Molecular Weight443.98 g/mol
Exact Mass443.07
IUPAC Name[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone
SMILESCS(=O)(=O)CCN1CCN(C(=O)c2csc(COc3ccc(Cl)cc3)n2)CC1
InChIInChI=1S/C18H22ClN3O4S2/c1-28(24,25)11-10-21-6-8-22(9-7-21)18(23)16-13-27-17(20-16)12-26-15-4-2-14(19)3-5-15/h2-5,13H,6-12H2,1H3
InChIKeyDOGGMFVOYYVQIM-UHFFFAOYSA-N
XLogP2.18
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.98
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone with MolForge

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Related Compounds

[4-[2-[(4-chlorophenoxy)methyl]-1,3-thiazole-4-carbonyl]piperazin-1-yl]-(5-methylthiophen-2-yl)methanone
CID 55976105
1-[4-[2-[(4-chlorophenoxy)methyl]-1,3-thiazole-4-carbonyl]piperazin-1-yl]-3-cyclohexylpropan-1-one
CID 55916070
1-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]ethanone
CID 2744804
[4-[2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carbonyl]piperazin-1-yl]-thiophen-2-ylmethanone
CID 18115159
(4-benzyl-1,4-diazepan-1-yl)-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]methanone
CID 18157563
[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 24712422
2-[[4-(4-chlorophenyl)phenoxy]methyl]-1,3-thiazole-4-carboxylic acid
CID 11427951
[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]-[4-(piperidine-1-carbonyl)piperazin-1-yl]methanone
CID 24672462
(4-methoxypiperidin-1-yl)-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]methanone
CID 56810579
morpholin-4-yl-[2-(phenoxymethyl)-1,3-thiazol-4-yl]methanone
CID 24712645
N-[(2S)-butan-2-yl]-2-[(4-chlorophenoxy)methyl]-1,3-thiazole-4-carboxamide
CID 93158607
[4-(2-methylsulfonylethyl)piperazin-1-yl]-[2-(phenoxymethyl)phenyl]methanone
CID 56533667

Frequently Asked Questions

What is the IUPAC name of [2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone?
The IUPAC name of [2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone (CID 56572485) is [2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone.
What is the SMILES notation for [2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone?
The canonical SMILES for [2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone is CS(=O)(=O)CCN1CCN(C(=O)c2csc(COc3ccc(Cl)cc3)n2)CC1.
What is the InChIKey of [2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone?
The InChIKey is DOGGMFVOYYVQIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3O4S2/c1-28(24,25)11-10-21-6-8-22(9-7-21)18(23)16-13-27-17(20-16)12-26-15-4-2-14(19)3-5-15/h2-5,13H,6-12H2,1H3.
What are the key properties of [2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone?
[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone has a molecular weight of 443.98 g/mol, XLogP of 2.18, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 56572485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).