2,4-dimethoxy-N-[[1-[5-(4-methylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]aniline

C20H26N6O2S — CID 20926691

IUPAC2,4-dimethoxy-N-[[1-[5-(4-methylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]aniline
SMILESCOc1ccc(NCc2cccn2-c2nnc(N3CCN(C)CC3)s2)c(OC)c1
InChIInChI=1S/C20H26N6O2S/c1-24-9-11-25(12-10-24)19-22-23-20(29-19)26-8-4-5-15(26)14-21-17-7-6-16(27-2)13-18(17)28-3/h4-8,13,21H,9-12,14H2,1-3H3
InChIKeyWOSPZXZOWHOQTI-UHFFFAOYSA-N
MW414.54 g/mol
LogP2.71
Rot. Bonds7

About 2,4-dimethoxy-N-[[1-[5-(4-methylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]aniline

2,4-dimethoxy-N-[[1-[5-(4-methylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]aniline (PubChem CID 20926691) has the molecular formula C20H26N6O2S and a molecular weight of 414.54 g/mol. Its IUPAC name is 2,4-dimethoxy-N-[[1-[5-(4-methylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]aniline.

Molecular Properties

Compound Name2,4-dimethoxy-N-[[1-[5-(4-methylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]aniline
PubChem CID20926691
Molecular FormulaC20H26N6O2S
Molecular Weight414.54 g/mol
Exact Mass414.18
IUPAC Name2,4-dimethoxy-N-[[1-[5-(4-methylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]aniline
SMILESCOc1ccc(NCc2cccn2-c2nnc(N3CCN(C)CC3)s2)c(OC)c1
InChIInChI=1S/C20H26N6O2S/c1-24-9-11-25(12-10-24)19-22-23-20(29-19)26-8-4-5-15(26)14-21-17-7-6-16(27-2)13-18(17)28-3/h4-8,13,21H,9-12,14H2,1-3H3
InChIKeyWOSPZXZOWHOQTI-UHFFFAOYSA-N
XLogP2.71
TPSA67.68 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.54
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-[[1-[5-(4-ethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]-2,4-dimethoxyaniline
CID 46281779
2-[2-[(3-methoxyphenoxy)methyl]pyrrol-1-yl]-5-(4-methylpiperazin-1-yl)-1,3,4-thiadiazole
CID 177379844
N-(2,4-dimethoxyphenyl)-1-[5-(4-propylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrole-2-carboxamide
CID 46335757
1-(4-ethoxyphenyl)-N-[[1-[5-(4-methylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]methanamine
CID 20926715
1-[5-(azepan-1-yl)-1,3,4-thiadiazol-2-yl]-N-[(2,5-dimethoxyphenyl)methyl]pyrrole-2-carboxamide
CID 22510924
N-[(3,4-dimethoxyphenyl)methyl]-1-[5-[2-[(4-ethoxyanilino)methyl]pyrrol-1-yl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
CID 46260812
1-[5-[2-[(4-ethoxyanilino)methyl]pyrrol-1-yl]-1,3,4-thiadiazol-2-yl]-N-[(4-methoxyphenyl)methyl]piperidine-4-carboxamide
CID 20885821
N-[[1-[5-(4-cyclohexylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]-1-(2-methoxyphenyl)methanamine
CID 20926636
1-[5-[2-[[(2,3-dimethoxyphenyl)methylamino]methyl]pyrrol-1-yl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxylic acid
CID 20926500
3-fluoro-N-[[1-[5-(4-propylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]aniline
CID 46281751
2,5-dimethoxy-N-[(1-methylpyrrol-2-yl)methyl]aniline
CID 28877385
N-(3,5-dimethoxyphenyl)-1-[5-(4-ethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrole-2-carboxamide
CID 46335739

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethoxy-N-[[1-[5-(4-methylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]aniline?
The IUPAC name of 2,4-dimethoxy-N-[[1-[5-(4-methylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]aniline (CID 20926691) is 2,4-dimethoxy-N-[[1-[5-(4-methylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]aniline.
What is the SMILES notation for 2,4-dimethoxy-N-[[1-[5-(4-methylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]aniline?
The canonical SMILES for 2,4-dimethoxy-N-[[1-[5-(4-methylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]aniline is COc1ccc(NCc2cccn2-c2nnc(N3CCN(C)CC3)s2)c(OC)c1.
What is the InChIKey of 2,4-dimethoxy-N-[[1-[5-(4-methylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]aniline?
The InChIKey is WOSPZXZOWHOQTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6O2S/c1-24-9-11-25(12-10-24)19-22-23-20(29-19)26-8-4-5-15(26)14-21-17-7-6-16(27-2)13-18(17)28-3/h4-8,13,21H,9-12,14H2,1-3H3.
What are the key properties of 2,4-dimethoxy-N-[[1-[5-(4-methylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]aniline?
2,4-dimethoxy-N-[[1-[5-(4-methylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]aniline has a molecular weight of 414.54 g/mol, XLogP of 2.71, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethoxy-N-[[1-[5-(4-methylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]aniline is sourced from PubChem (CID 20926691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).