N-[[1-[5-(4-ethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]-2,4-dimethoxyaniline

C21H28N6O2S — CID 46281779

IUPACN-[[1-[5-(4-ethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]-2,4-dimethoxyaniline
SMILESCCN1CCN(c2nnc(-n3cccc3CNc3ccc(OC)cc3OC)s2)CC1
InChIInChI=1S/C21H28N6O2S/c1-4-25-10-12-26(13-11-25)20-23-24-21(30-20)27-9-5-6-16(27)15-22-18-8-7-17(28-2)14-19(18)29-3/h5-9,14,22H,4,10-13,15H2,1-3H3
InChIKeyHCARNPAFMMBYNL-UHFFFAOYSA-N
MW428.56 g/mol
LogP3.10
Rot. Bonds8

About N-[[1-[5-(4-ethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]-2,4-dimethoxyaniline

N-[[1-[5-(4-ethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]-2,4-dimethoxyaniline (PubChem CID 46281779) has the molecular formula C21H28N6O2S and a molecular weight of 428.56 g/mol. Its IUPAC name is N-[[1-[5-(4-ethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]-2,4-dimethoxyaniline.

Molecular Properties

Compound NameN-[[1-[5-(4-ethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]-2,4-dimethoxyaniline
PubChem CID46281779
Molecular FormulaC21H28N6O2S
Molecular Weight428.56 g/mol
Exact Mass428.20
IUPAC NameN-[[1-[5-(4-ethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]-2,4-dimethoxyaniline
SMILESCCN1CCN(c2nnc(-n3cccc3CNc3ccc(OC)cc3OC)s2)CC1
InChIInChI=1S/C21H28N6O2S/c1-4-25-10-12-26(13-11-25)20-23-24-21(30-20)27-9-5-6-16(27)15-22-18-8-7-17(28-2)14-19(18)29-3/h5-9,14,22H,4,10-13,15H2,1-3H3
InChIKeyHCARNPAFMMBYNL-UHFFFAOYSA-N
XLogP3.10
TPSA67.68 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.56
LogP ≤ 53.10
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

2,4-dimethoxy-N-[[1-[5-(4-methylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]aniline
CID 20926691
N-[[1-[5-(4-ethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]-3,4-dimethylaniline
CID 46281799
N-(2,4-dimethoxyphenyl)-1-[5-(4-propylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrole-2-carboxamide
CID 46335757
1-[5-(4-ethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]-N-[(4-methoxyphenyl)methyl]pyrrole-2-carboxamide
CID 46335745
N-(3,5-dimethoxyphenyl)-1-[5-(4-ethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrole-2-carboxamide
CID 46335739
N-(3,4-dimethoxyphenyl)-1-[5-(4-ethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrole-2-carboxamide
CID 46335729
N-[[1-[5-(4-cyclohexylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]-3,4-dimethoxyaniline
CID 46281727
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
2-[2-[(3-methoxyphenoxy)methyl]pyrrol-1-yl]-5-(4-methylpiperazin-1-yl)-1,3,4-thiadiazole
CID 177379844
3-fluoro-N-[[1-[5-(4-propylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]aniline
CID 46281751
1-[5-(azepan-1-yl)-1,3,4-thiadiazol-2-yl]-N-[(2,5-dimethoxyphenyl)methyl]pyrrole-2-carboxamide
CID 22510924
1-[5-[2-[(4-ethoxyanilino)methyl]pyrrol-1-yl]-1,3,4-thiadiazol-2-yl]-N-[(4-methoxyphenyl)methyl]piperidine-4-carboxamide
CID 20885821

Frequently Asked Questions

What is the IUPAC name of N-[[1-[5-(4-ethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]-2,4-dimethoxyaniline?
The IUPAC name of N-[[1-[5-(4-ethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]-2,4-dimethoxyaniline (CID 46281779) is N-[[1-[5-(4-ethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]-2,4-dimethoxyaniline.
What is the SMILES notation for N-[[1-[5-(4-ethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]-2,4-dimethoxyaniline?
The canonical SMILES for N-[[1-[5-(4-ethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]-2,4-dimethoxyaniline is CCN1CCN(c2nnc(-n3cccc3CNc3ccc(OC)cc3OC)s2)CC1.
What is the InChIKey of N-[[1-[5-(4-ethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]-2,4-dimethoxyaniline?
The InChIKey is HCARNPAFMMBYNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O2S/c1-4-25-10-12-26(13-11-25)20-23-24-21(30-20)27-9-5-6-16(27)15-22-18-8-7-17(28-2)14-19(18)29-3/h5-9,14,22H,4,10-13,15H2,1-3H3.
What are the key properties of N-[[1-[5-(4-ethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]-2,4-dimethoxyaniline?
N-[[1-[5-(4-ethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]-2,4-dimethoxyaniline has a molecular weight of 428.56 g/mol, XLogP of 3.10, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[5-(4-ethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]-2,4-dimethoxyaniline is sourced from PubChem (CID 46281779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).