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

C20H26N6S2 — CID 46281801

IUPACN-[[1-[5-(4-ethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]-3-methylsulfanylaniline
SMILESCCN1CCN(c2nnc(-n3cccc3CNc3cccc(SC)c3)s2)CC1
InChIInChI=1S/C20H26N6S2/c1-3-24-10-12-25(13-11-24)19-22-23-20(28-19)26-9-5-7-17(26)15-21-16-6-4-8-18(14-16)27-2/h4-9,14,21H,3,10-13,15H2,1-2H3
InChIKeyHLEMHTORDQGFQA-UHFFFAOYSA-N
MW414.60 g/mol
LogP3.80
Rot. Bonds7

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

N-[[1-[5-(4-ethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]-3-methylsulfanylaniline (PubChem CID 46281801) has the molecular formula C20H26N6S2 and a molecular weight of 414.60 g/mol. Its IUPAC name is N-[[1-[5-(4-ethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]-3-methylsulfanylaniline.

Molecular Properties

Compound NameN-[[1-[5-(4-ethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]-3-methylsulfanylaniline
PubChem CID46281801
Molecular FormulaC20H26N6S2
Molecular Weight414.60 g/mol
Exact Mass414.17
IUPAC NameN-[[1-[5-(4-ethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]-3-methylsulfanylaniline
SMILESCCN1CCN(c2nnc(-n3cccc3CNc3cccc(SC)c3)s2)CC1
InChIInChI=1S/C20H26N6S2/c1-3-24-10-12-25(13-11-24)19-22-23-20(28-19)26-9-5-7-17(26)15-21-16-6-4-8-18(14-16)27-2/h4-9,14,21H,3,10-13,15H2,1-2H3
InChIKeyHLEMHTORDQGFQA-UHFFFAOYSA-N
XLogP3.80
TPSA49.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.60
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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-methylsulfanylaniline?
The IUPAC name of N-[[1-[5-(4-ethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]-3-methylsulfanylaniline (CID 46281801) is N-[[1-[5-(4-ethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]-3-methylsulfanylaniline.
What is the SMILES notation for N-[[1-[5-(4-ethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]-3-methylsulfanylaniline?
The canonical SMILES for N-[[1-[5-(4-ethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]-3-methylsulfanylaniline is CCN1CCN(c2nnc(-n3cccc3CNc3cccc(SC)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-methylsulfanylaniline?
The InChIKey is HLEMHTORDQGFQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6S2/c1-3-24-10-12-25(13-11-24)19-22-23-20(28-19)26-9-5-7-17(26)15-21-16-6-4-8-18(14-16)27-2/h4-9,14,21H,3,10-13,15H2,1-2H3.
What are the key properties of N-[[1-[5-(4-ethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]-3-methylsulfanylaniline?
N-[[1-[5-(4-ethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]-3-methylsulfanylaniline has a molecular weight of 414.60 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 8 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-methylsulfanylaniline is sourced from PubChem (CID 46281801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).