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

C21H28N6OS — CID 20926715

IUPAC1-(4-ethoxyphenyl)-N-[[1-[5-(4-methylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]methanamine
SMILESCCOc1ccc(CNCc2cccn2-c2nnc(N3CCN(C)CC3)s2)cc1
InChIInChI=1S/C21H28N6OS/c1-3-28-19-8-6-17(7-9-19)15-22-16-18-5-4-10-27(18)21-24-23-20(29-21)26-13-11-25(2)12-14-26/h4-10,22H,3,11-16H2,1-2H3
InChIKeyOYOXICSXHXXULL-UHFFFAOYSA-N
MW412.56 g/mol
LogP2.77
Rot. Bonds8

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

1-(4-ethoxyphenyl)-N-[[1-[5-(4-methylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]methanamine (PubChem CID 20926715) has the molecular formula C21H28N6OS and a molecular weight of 412.56 g/mol. Its IUPAC name is 1-(4-ethoxyphenyl)-N-[[1-[5-(4-methylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]methanamine.

Molecular Properties

Compound Name1-(4-ethoxyphenyl)-N-[[1-[5-(4-methylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]methanamine
PubChem CID20926715
Molecular FormulaC21H28N6OS
Molecular Weight412.56 g/mol
Exact Mass412.20
IUPAC Name1-(4-ethoxyphenyl)-N-[[1-[5-(4-methylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]methanamine
SMILESCCOc1ccc(CNCc2cccn2-c2nnc(N3CCN(C)CC3)s2)cc1
InChIInChI=1S/C21H28N6OS/c1-3-28-19-8-6-17(7-9-19)15-22-16-18-5-4-10-27(18)21-24-23-20(29-21)26-13-11-25(2)12-14-26/h4-10,22H,3,11-16H2,1-2H3
InChIKeyOYOXICSXHXXULL-UHFFFAOYSA-N
XLogP2.77
TPSA58.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.56
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxyphenyl)-N-[[1-[5-(4-methylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]methanamine?
The IUPAC name of 1-(4-ethoxyphenyl)-N-[[1-[5-(4-methylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]methanamine (CID 20926715) is 1-(4-ethoxyphenyl)-N-[[1-[5-(4-methylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]methanamine.
What is the SMILES notation for 1-(4-ethoxyphenyl)-N-[[1-[5-(4-methylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]methanamine?
The canonical SMILES for 1-(4-ethoxyphenyl)-N-[[1-[5-(4-methylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]methanamine is CCOc1ccc(CNCc2cccn2-c2nnc(N3CCN(C)CC3)s2)cc1.
What is the InChIKey of 1-(4-ethoxyphenyl)-N-[[1-[5-(4-methylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]methanamine?
The InChIKey is OYOXICSXHXXULL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6OS/c1-3-28-19-8-6-17(7-9-19)15-22-16-18-5-4-10-27(18)21-24-23-20(29-21)26-13-11-25(2)12-14-26/h4-10,22H,3,11-16H2,1-2H3.
What are the key properties of 1-(4-ethoxyphenyl)-N-[[1-[5-(4-methylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]methanamine?
1-(4-ethoxyphenyl)-N-[[1-[5-(4-methylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]methanamine has a molecular weight of 412.56 g/mol, XLogP of 2.77, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxyphenyl)-N-[[1-[5-(4-methylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]methanamine is sourced from PubChem (CID 20926715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).