2-[[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]methyl]-4-thiophen-2-yl-1,3-thiazole

C17H21N5O2S3 — CID 30868768

IUPAC2-[[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]methyl]-4-thiophen-2-yl-1,3-thiazole
SMILESCc1n[nH]c(C)c1S(=O)(=O)N1CCN(Cc2nc(-c3cccs3)cs2)CC1
InChIInChI=1S/C17H21N5O2S3/c1-12-17(13(2)20-19-12)27(23,24)22-7-5-21(6-8-22)10-16-18-14(11-26-16)15-4-3-9-25-15/h3-4,9,11H,5-8,10H2,1-2H3,(H,19,20)
InChIKeyMFKRBEPFQPBTKK-UHFFFAOYSA-N
MW423.59 g/mol
LogP2.72
Rot. Bonds5

About 2-[[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]methyl]-4-thiophen-2-yl-1,3-thiazole

2-[[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]methyl]-4-thiophen-2-yl-1,3-thiazole (PubChem CID 30868768) has the molecular formula C17H21N5O2S3 and a molecular weight of 423.59 g/mol. Its IUPAC name is 2-[[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]methyl]-4-thiophen-2-yl-1,3-thiazole.

Molecular Properties

Compound Name2-[[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]methyl]-4-thiophen-2-yl-1,3-thiazole
PubChem CID30868768
Molecular FormulaC17H21N5O2S3
Molecular Weight423.59 g/mol
Exact Mass423.09
IUPAC Name2-[[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]methyl]-4-thiophen-2-yl-1,3-thiazole
SMILESCc1n[nH]c(C)c1S(=O)(=O)N1CCN(Cc2nc(-c3cccs3)cs2)CC1
InChIInChI=1S/C17H21N5O2S3/c1-12-17(13(2)20-19-12)27(23,24)22-7-5-21(6-8-22)10-16-18-14(11-26-16)15-4-3-9-25-15/h3-4,9,11H,5-8,10H2,1-2H3,(H,19,20)
InChIKeyMFKRBEPFQPBTKK-UHFFFAOYSA-N
XLogP2.72
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.59
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-4-thiophen-2-yl-1,3-thiazole
CID 30463840
2-[(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methyl]-4-thiophen-2-yl-1,3-thiazole
CID 30463865
2-[[4-(5-fluoro-2-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]-4-thiophen-2-yl-1,3-thiazole
CID 30463893
2-(piperazin-1-ylmethyl)-4-thiophen-2-yl-1,3-thiazole;dihydrochloride
CID 71778838
1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-[(4-fluorophenyl)methyl]piperazine
CID 110398726
N-phenyl-4-[(4-thiophen-2-yl-1,3-thiazol-2-yl)methyl]piperazine-1-carboxamide
CID 30464344
1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-methylsulfonylpiperazine
CID 60700150
N-propan-2-yl-4-[(4-thiophen-2-yl-1,3-thiazol-2-yl)methyl]piperazine-1-carboxamide
CID 30464372
1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-methyl-1,4-diazepane
CID 16768219
2-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]-1-phenylethanone
CID 110366309
4-(furan-2-yl)-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,3-thiazole
CID 30463781
3,5-dimethyl-4-pyrrolidin-1-ylsulfonyl-1H-pyrazole
CID 4736860

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]methyl]-4-thiophen-2-yl-1,3-thiazole?
The IUPAC name of 2-[[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]methyl]-4-thiophen-2-yl-1,3-thiazole (CID 30868768) is 2-[[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]methyl]-4-thiophen-2-yl-1,3-thiazole.
What is the SMILES notation for 2-[[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]methyl]-4-thiophen-2-yl-1,3-thiazole?
The canonical SMILES for 2-[[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]methyl]-4-thiophen-2-yl-1,3-thiazole is Cc1n[nH]c(C)c1S(=O)(=O)N1CCN(Cc2nc(-c3cccs3)cs2)CC1.
What is the InChIKey of 2-[[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]methyl]-4-thiophen-2-yl-1,3-thiazole?
The InChIKey is MFKRBEPFQPBTKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O2S3/c1-12-17(13(2)20-19-12)27(23,24)22-7-5-21(6-8-22)10-16-18-14(11-26-16)15-4-3-9-25-15/h3-4,9,11H,5-8,10H2,1-2H3,(H,19,20).
What are the key properties of 2-[[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]methyl]-4-thiophen-2-yl-1,3-thiazole?
2-[[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]methyl]-4-thiophen-2-yl-1,3-thiazole has a molecular weight of 423.59 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]methyl]-4-thiophen-2-yl-1,3-thiazole is sourced from PubChem (CID 30868768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).