2-[1,5-dimethyl-4-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonylpyrrol-2-yl]-4-methyl-1,3-thiazole

C22H28N4O2S2 — CID 53104491

IUPAC2-[1,5-dimethyl-4-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonylpyrrol-2-yl]-4-methyl-1,3-thiazole
SMILESCc1cccc(N2CCN(S(=O)(=O)c3cc(-c4nc(C)cs4)n(C)c3C)CC2C)c1
InChIInChI=1S/C22H28N4O2S2/c1-15-7-6-8-19(11-15)26-10-9-25(13-17(26)3)30(27,28)21-12-20(24(5)18(21)4)22-23-16(2)14-29-22/h6-8,11-12,14,17H,9-10,13H2,1-5H3
InChIKeySLIQZVPSYSDUQS-UHFFFAOYSA-N
MW444.63 g/mol
LogP3.97
Rot. Bonds4

About 2-[1,5-dimethyl-4-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonylpyrrol-2-yl]-4-methyl-1,3-thiazole

2-[1,5-dimethyl-4-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonylpyrrol-2-yl]-4-methyl-1,3-thiazole (PubChem CID 53104491) has the molecular formula C22H28N4O2S2 and a molecular weight of 444.63 g/mol. Its IUPAC name is 2-[1,5-dimethyl-4-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonylpyrrol-2-yl]-4-methyl-1,3-thiazole.

Molecular Properties

Compound Name2-[1,5-dimethyl-4-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonylpyrrol-2-yl]-4-methyl-1,3-thiazole
PubChem CID53104491
Molecular FormulaC22H28N4O2S2
Molecular Weight444.63 g/mol
Exact Mass444.17
IUPAC Name2-[1,5-dimethyl-4-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonylpyrrol-2-yl]-4-methyl-1,3-thiazole
SMILESCc1cccc(N2CCN(S(=O)(=O)c3cc(-c4nc(C)cs4)n(C)c3C)CC2C)c1
InChIInChI=1S/C22H28N4O2S2/c1-15-7-6-8-19(11-15)26-10-9-25(13-17(26)3)30(27,28)21-12-20(24(5)18(21)4)22-23-16(2)14-29-22/h6-8,11-12,14,17H,9-10,13H2,1-5H3
InChIKeySLIQZVPSYSDUQS-UHFFFAOYSA-N
XLogP3.97
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.63
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1,5-dimethyl-4-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonylpyrrol-2-yl]-4-methyl-1,3-thiazole?
The IUPAC name of 2-[1,5-dimethyl-4-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonylpyrrol-2-yl]-4-methyl-1,3-thiazole (CID 53104491) is 2-[1,5-dimethyl-4-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonylpyrrol-2-yl]-4-methyl-1,3-thiazole.
What is the SMILES notation for 2-[1,5-dimethyl-4-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonylpyrrol-2-yl]-4-methyl-1,3-thiazole?
The canonical SMILES for 2-[1,5-dimethyl-4-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonylpyrrol-2-yl]-4-methyl-1,3-thiazole is Cc1cccc(N2CCN(S(=O)(=O)c3cc(-c4nc(C)cs4)n(C)c3C)CC2C)c1.
What is the InChIKey of 2-[1,5-dimethyl-4-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonylpyrrol-2-yl]-4-methyl-1,3-thiazole?
The InChIKey is SLIQZVPSYSDUQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O2S2/c1-15-7-6-8-19(11-15)26-10-9-25(13-17(26)3)30(27,28)21-12-20(24(5)18(21)4)22-23-16(2)14-29-22/h6-8,11-12,14,17H,9-10,13H2,1-5H3.
What are the key properties of 2-[1,5-dimethyl-4-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonylpyrrol-2-yl]-4-methyl-1,3-thiazole?
2-[1,5-dimethyl-4-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonylpyrrol-2-yl]-4-methyl-1,3-thiazole has a molecular weight of 444.63 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,5-dimethyl-4-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonylpyrrol-2-yl]-4-methyl-1,3-thiazole is sourced from PubChem (CID 53104491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).