N'-methyl-N-[(1-methylindol-2-yl)methyl]-N'-(3-pyrrol-1-yl-1,2,4-thiadiazol-5-yl)propane-1,3-diamine

C20H24N6S — CID 59551932

IUPACN'-methyl-N-[(1-methylindol-2-yl)methyl]-N'-(3-pyrrol-1-yl-1,2,4-thiadiazol-5-yl)propane-1,3-diamine
SMILESCN(CCCNCc1cc2ccccc2n1C)c1nc(-n2cccc2)ns1
InChIInChI=1S/C20H24N6S/c1-24(20-22-19(23-27-20)26-12-5-6-13-26)11-7-10-21-15-17-14-16-8-3-4-9-18(16)25(17)2/h3-6,8-9,12-14,21H,7,10-11,15H2,1-2H3
InChIKeyUMZDHHHGRUGUPC-UHFFFAOYSA-N
MW380.52 g/mol
LogP3.44
Rot. Bonds8

About N'-methyl-N-[(1-methylindol-2-yl)methyl]-N'-(3-pyrrol-1-yl-1,2,4-thiadiazol-5-yl)propane-1,3-diamine

N'-methyl-N-[(1-methylindol-2-yl)methyl]-N'-(3-pyrrol-1-yl-1,2,4-thiadiazol-5-yl)propane-1,3-diamine (PubChem CID 59551932) has the molecular formula C20H24N6S and a molecular weight of 380.52 g/mol. Its IUPAC name is N'-methyl-N-[(1-methylindol-2-yl)methyl]-N'-(3-pyrrol-1-yl-1,2,4-thiadiazol-5-yl)propane-1,3-diamine.

Molecular Properties

Compound NameN'-methyl-N-[(1-methylindol-2-yl)methyl]-N'-(3-pyrrol-1-yl-1,2,4-thiadiazol-5-yl)propane-1,3-diamine
PubChem CID59551932
Molecular FormulaC20H24N6S
Molecular Weight380.52 g/mol
Exact Mass380.18
IUPAC NameN'-methyl-N-[(1-methylindol-2-yl)methyl]-N'-(3-pyrrol-1-yl-1,2,4-thiadiazol-5-yl)propane-1,3-diamine
SMILESCN(CCCNCc1cc2ccccc2n1C)c1nc(-n2cccc2)ns1
InChIInChI=1S/C20H24N6S/c1-24(20-22-19(23-27-20)26-12-5-6-13-26)11-7-10-21-15-17-14-16-8-3-4-9-18(16)25(17)2/h3-6,8-9,12-14,21H,7,10-11,15H2,1-2H3
InChIKeyUMZDHHHGRUGUPC-UHFFFAOYSA-N
XLogP3.44
TPSA50.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.52
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-[(1-methylindol-2-yl)methyl]-N'-(3-pyrrol-1-yl-1,2,4-thiadiazol-5-yl)propane-1,3-diamine?
The IUPAC name of N'-methyl-N-[(1-methylindol-2-yl)methyl]-N'-(3-pyrrol-1-yl-1,2,4-thiadiazol-5-yl)propane-1,3-diamine (CID 59551932) is N'-methyl-N-[(1-methylindol-2-yl)methyl]-N'-(3-pyrrol-1-yl-1,2,4-thiadiazol-5-yl)propane-1,3-diamine.
What is the SMILES notation for N'-methyl-N-[(1-methylindol-2-yl)methyl]-N'-(3-pyrrol-1-yl-1,2,4-thiadiazol-5-yl)propane-1,3-diamine?
The canonical SMILES for N'-methyl-N-[(1-methylindol-2-yl)methyl]-N'-(3-pyrrol-1-yl-1,2,4-thiadiazol-5-yl)propane-1,3-diamine is CN(CCCNCc1cc2ccccc2n1C)c1nc(-n2cccc2)ns1.
What is the InChIKey of N'-methyl-N-[(1-methylindol-2-yl)methyl]-N'-(3-pyrrol-1-yl-1,2,4-thiadiazol-5-yl)propane-1,3-diamine?
The InChIKey is UMZDHHHGRUGUPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6S/c1-24(20-22-19(23-27-20)26-12-5-6-13-26)11-7-10-21-15-17-14-16-8-3-4-9-18(16)25(17)2/h3-6,8-9,12-14,21H,7,10-11,15H2,1-2H3.
What are the key properties of N'-methyl-N-[(1-methylindol-2-yl)methyl]-N'-(3-pyrrol-1-yl-1,2,4-thiadiazol-5-yl)propane-1,3-diamine?
N'-methyl-N-[(1-methylindol-2-yl)methyl]-N'-(3-pyrrol-1-yl-1,2,4-thiadiazol-5-yl)propane-1,3-diamine has a molecular weight of 380.52 g/mol, XLogP of 3.44, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-[(1-methylindol-2-yl)methyl]-N'-(3-pyrrol-1-yl-1,2,4-thiadiazol-5-yl)propane-1,3-diamine is sourced from PubChem (CID 59551932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).