4-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-(4-methylpiperazin-4-ium-1-yl)-1,3-thiazole

C22H27N4O2S+ — CID 9268073

IUPAC4-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-(4-methylpiperazin-4-ium-1-yl)-1,3-thiazole
SMILESCc1cc(-c2csc(N3CC[NH+](C)CC3)n2)c(C)n1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C22H26N4O2S/c1-15-10-18(19-13-29-22(23-19)25-8-6-24(3)7-9-25)16(2)26(15)12-17-4-5-20-21(11-17)28-14-27-20/h4-5,10-11,13H,6-9,12,14H2,1-3H3/p+1
InChIKeyBRNWOQHKHYJUIP-UHFFFAOYSA-O
MW411.55 g/mol
LogP2.34
Rot. Bonds4

About 4-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-(4-methylpiperazin-4-ium-1-yl)-1,3-thiazole

4-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-(4-methylpiperazin-4-ium-1-yl)-1,3-thiazole (PubChem CID 9268073) has the molecular formula C22H27N4O2S+ and a molecular weight of 411.55 g/mol. Its IUPAC name is 4-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-(4-methylpiperazin-4-ium-1-yl)-1,3-thiazole.

Molecular Properties

Compound Name4-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-(4-methylpiperazin-4-ium-1-yl)-1,3-thiazole
PubChem CID9268073
Molecular FormulaC22H27N4O2S+
Molecular Weight411.55 g/mol
Exact Mass411.18
IUPAC Name4-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-(4-methylpiperazin-4-ium-1-yl)-1,3-thiazole
SMILESCc1cc(-c2csc(N3CC[NH+](C)CC3)n2)c(C)n1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C22H26N4O2S/c1-15-10-18(19-13-29-22(23-19)25-8-6-24(3)7-9-25)16(2)26(15)12-17-4-5-20-21(11-17)28-14-27-20/h4-5,10-11,13H,6-9,12,14H2,1-3H3/p+1
InChIKeyBRNWOQHKHYJUIP-UHFFFAOYSA-O
XLogP2.34
TPSA43.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-N-(oxolan-2-ylmethyl)-1,3-thiazol-2-amine
CID 4876834
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylpiperazin-4-ium-1-yl)-1,3-thiazole
CID 8008780
4-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-pyrrolidin-1-yl-1,3-thiazole
CID 7602094
4-[1-[(2-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-(4-methylpiperazin-1-yl)-1,3-thiazole
CID 4785495
4-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-(4-methylpiperazin-1-yl)-1,3-thiazole
CID 8963955
4-(1,3-benzodioxol-5-yl)-2-(4-methylpiperidin-1-yl)-1,3-thiazole
CID 60528777
4-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-(4-methylpiperazin-1-yl)-1,3-thiazole
CID 7529140
N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(4-methyl-1,3-thiazol-2-yl)piperazine-1-carboxamide
CID 87000376
1-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-chloroethanone
CID 2412322
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-benzyl-1,3-thiazole-4-carboxamide
CID 117083677
[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-acetylthiophene-2-carboxylate
CID 166197271
4-[2,5-dimethyl-1-[(4-nitrophenyl)methyl]pyrrol-3-yl]-1,3-thiazol-2-amine
CID 23008588

Frequently Asked Questions

What is the IUPAC name of 4-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-(4-methylpiperazin-4-ium-1-yl)-1,3-thiazole?
The IUPAC name of 4-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-(4-methylpiperazin-4-ium-1-yl)-1,3-thiazole (CID 9268073) is 4-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-(4-methylpiperazin-4-ium-1-yl)-1,3-thiazole.
What is the SMILES notation for 4-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-(4-methylpiperazin-4-ium-1-yl)-1,3-thiazole?
The canonical SMILES for 4-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-(4-methylpiperazin-4-ium-1-yl)-1,3-thiazole is Cc1cc(-c2csc(N3CC[NH+](C)CC3)n2)c(C)n1Cc1ccc2c(c1)OCO2.
What is the InChIKey of 4-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-(4-methylpiperazin-4-ium-1-yl)-1,3-thiazole?
The InChIKey is BRNWOQHKHYJUIP-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H26N4O2S/c1-15-10-18(19-13-29-22(23-19)25-8-6-24(3)7-9-25)16(2)26(15)12-17-4-5-20-21(11-17)28-14-27-20/h4-5,10-11,13H,6-9,12,14H2,1-3H3/p+1.
What are the key properties of 4-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-(4-methylpiperazin-4-ium-1-yl)-1,3-thiazole?
4-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-(4-methylpiperazin-4-ium-1-yl)-1,3-thiazole has a molecular weight of 411.55 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-(4-methylpiperazin-4-ium-1-yl)-1,3-thiazole is sourced from PubChem (CID 9268073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).