[1-[(2,4-dimethylphenoxy)methyl]pyrazol-3-yl]-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone

C21H24N4O4S2 — CID 19472884

IUPAC[1-[(2,4-dimethylphenoxy)methyl]pyrazol-3-yl]-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone
SMILESCc1ccc(OCn2ccc(C(=O)N3CCN(S(=O)(=O)c4cccs4)CC3)n2)c(C)c1
InChIInChI=1S/C21H24N4O4S2/c1-16-5-6-19(17(2)14-16)29-15-24-8-7-18(22-24)21(26)23-9-11-25(12-10-23)31(27,28)20-4-3-13-30-20/h3-8,13-14H,9-12,15H2,1-2H3
InChIKeyWTFIIKKCWALXHO-UHFFFAOYSA-N
MW460.58 g/mol
LogP2.74
Rot. Bonds6

About [1-[(2,4-dimethylphenoxy)methyl]pyrazol-3-yl]-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone

[1-[(2,4-dimethylphenoxy)methyl]pyrazol-3-yl]-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone (PubChem CID 19472884) has the molecular formula C21H24N4O4S2 and a molecular weight of 460.58 g/mol. Its IUPAC name is [1-[(2,4-dimethylphenoxy)methyl]pyrazol-3-yl]-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[1-[(2,4-dimethylphenoxy)methyl]pyrazol-3-yl]-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone
PubChem CID19472884
Molecular FormulaC21H24N4O4S2
Molecular Weight460.58 g/mol
Exact Mass460.12
IUPAC Name[1-[(2,4-dimethylphenoxy)methyl]pyrazol-3-yl]-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone
SMILESCc1ccc(OCn2ccc(C(=O)N3CCN(S(=O)(=O)c4cccs4)CC3)n2)c(C)c1
InChIInChI=1S/C21H24N4O4S2/c1-16-5-6-19(17(2)14-16)29-15-24-8-7-18(22-24)21(26)23-9-11-25(12-10-23)31(27,28)20-4-3-13-30-20/h3-8,13-14H,9-12,15H2,1-2H3
InChIKeyWTFIIKKCWALXHO-UHFFFAOYSA-N
XLogP2.74
TPSA84.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.58
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(2,5-dimethylphenyl)-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone
CID 8924469
[1-[(2,4-dimethylphenoxy)methyl]pyrazol-3-yl]-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone
CID 95749817
1-[2-oxo-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethyl]pyrazole-3-carboxylic acid
CID 19502329
ethyl 4-[1-[(2-chloro-5-methylphenoxy)methyl]pyrazole-3-carbonyl]piperazine-1-carboxylate
CID 19472906
(4,5-dimethylthiophen-2-yl)-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone
CID 17024355
(4-methylphenyl)-(4-thiophen-2-ylsulfonyl-1,4-diazepan-1-yl)methanone
CID 110798322
methyl 4-(4-thiophen-2-ylsulfonylpiperazine-1-carbonyl)benzoate
CID 9496457
(6-methyl-3-pyridinyl)-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone
CID 18148460
[4-[(2,6-dimethylphenoxy)methyl]thiophen-2-yl]-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone
CID 19488703
1-[(2,4-dimethylphenoxy)methyl]-N-(2-methylpropyl)pyrazole-3-carboxamide
CID 19275009
2-butyl-6-(4-thiophen-2-ylsulfonylpiperazine-1-carbonyl)pyridazin-3-one
CID 38068227
[1-[(4-bromo-2-chlorophenoxy)methyl]pyrazol-3-yl]-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone
CID 19472864

Frequently Asked Questions

What is the IUPAC name of [1-[(2,4-dimethylphenoxy)methyl]pyrazol-3-yl]-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone?
The IUPAC name of [1-[(2,4-dimethylphenoxy)methyl]pyrazol-3-yl]-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone (CID 19472884) is [1-[(2,4-dimethylphenoxy)methyl]pyrazol-3-yl]-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone.
What is the SMILES notation for [1-[(2,4-dimethylphenoxy)methyl]pyrazol-3-yl]-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone?
The canonical SMILES for [1-[(2,4-dimethylphenoxy)methyl]pyrazol-3-yl]-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone is Cc1ccc(OCn2ccc(C(=O)N3CCN(S(=O)(=O)c4cccs4)CC3)n2)c(C)c1.
What is the InChIKey of [1-[(2,4-dimethylphenoxy)methyl]pyrazol-3-yl]-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone?
The InChIKey is WTFIIKKCWALXHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4S2/c1-16-5-6-19(17(2)14-16)29-15-24-8-7-18(22-24)21(26)23-9-11-25(12-10-23)31(27,28)20-4-3-13-30-20/h3-8,13-14H,9-12,15H2,1-2H3.
What are the key properties of [1-[(2,4-dimethylphenoxy)methyl]pyrazol-3-yl]-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone?
[1-[(2,4-dimethylphenoxy)methyl]pyrazol-3-yl]-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone has a molecular weight of 460.58 g/mol, XLogP of 2.74, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2,4-dimethylphenoxy)methyl]pyrazol-3-yl]-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone is sourced from PubChem (CID 19472884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).