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

C21H28N6S — CID 46281799

IUPACN-[[1-[5-(4-ethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]-3,4-dimethylaniline
SMILESCCN1CCN(c2nnc(-n3cccc3CNc3ccc(C)c(C)c3)s2)CC1
InChIInChI=1S/C21H28N6S/c1-4-25-10-12-26(13-11-25)20-23-24-21(28-20)27-9-5-6-19(27)15-22-18-8-7-16(2)17(3)14-18/h5-9,14,22H,4,10-13,15H2,1-3H3
InChIKeyXLAUBFHINCERCO-UHFFFAOYSA-N
MW396.56 g/mol
LogP3.70
Rot. Bonds6

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

N-[[1-[5-(4-ethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]-3,4-dimethylaniline (PubChem CID 46281799) has the molecular formula C21H28N6S and a molecular weight of 396.56 g/mol. Its IUPAC name is N-[[1-[5-(4-ethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]-3,4-dimethylaniline.

Molecular Properties

Compound NameN-[[1-[5-(4-ethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]-3,4-dimethylaniline
PubChem CID46281799
Molecular FormulaC21H28N6S
Molecular Weight396.56 g/mol
Exact Mass396.21
IUPAC NameN-[[1-[5-(4-ethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]-3,4-dimethylaniline
SMILESCCN1CCN(c2nnc(-n3cccc3CNc3ccc(C)c(C)c3)s2)CC1
InChIInChI=1S/C21H28N6S/c1-4-25-10-12-26(13-11-25)20-23-24-21(28-20)27-9-5-6-19(27)15-22-18-8-7-16(2)17(3)14-18/h5-9,14,22H,4,10-13,15H2,1-3H3
InChIKeyXLAUBFHINCERCO-UHFFFAOYSA-N
XLogP3.70
TPSA49.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.56
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[[1-[5-(4-ethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]-3,4-dimethylaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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]-3,4-dimethylaniline?
The IUPAC name of N-[[1-[5-(4-ethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]-3,4-dimethylaniline (CID 46281799) is N-[[1-[5-(4-ethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]-3,4-dimethylaniline.
What is the SMILES notation for N-[[1-[5-(4-ethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]-3,4-dimethylaniline?
The canonical SMILES for N-[[1-[5-(4-ethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]-3,4-dimethylaniline is CCN1CCN(c2nnc(-n3cccc3CNc3ccc(C)c(C)c3)s2)CC1.
What is the InChIKey of N-[[1-[5-(4-ethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]-3,4-dimethylaniline?
The InChIKey is XLAUBFHINCERCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6S/c1-4-25-10-12-26(13-11-25)20-23-24-21(28-20)27-9-5-6-19(27)15-22-18-8-7-16(2)17(3)14-18/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]-3,4-dimethylaniline?
N-[[1-[5-(4-ethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]-3,4-dimethylaniline has a molecular weight of 396.56 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 7 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]-3,4-dimethylaniline is sourced from PubChem (CID 46281799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).