N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide

C20H24N4O2S — CID 111735935

IUPACN-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
SMILESC/N=C(/NCc1ccc(-c2nc3ccccc3s2)o1)N1CCC(COC)C1
InChIInChI=1S/C20H24N4O2S/c1-21-20(24-10-9-14(12-24)13-25-2)22-11-15-7-8-17(26-15)19-23-16-5-3-4-6-18(16)27-19/h3-8,14H,9-13H2,1-2H3,(H,21,22)
InChIKeyCAGOSEFHALPSMS-UHFFFAOYSA-N
MW384.51 g/mol
LogP3.60
Rot. Bonds5

About N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide

N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide (PubChem CID 111735935) has the molecular formula C20H24N4O2S and a molecular weight of 384.51 g/mol. Its IUPAC name is N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
PubChem CID111735935
Molecular FormulaC20H24N4O2S
Molecular Weight384.51 g/mol
Exact Mass384.16
IUPAC NameN-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
SMILESC/N=C(/NCc1ccc(-c2nc3ccccc3s2)o1)N1CCC(COC)C1
InChIInChI=1S/C20H24N4O2S/c1-21-20(24-10-9-14(12-24)13-25-2)22-11-15-7-8-17(26-15)19-23-16-5-3-4-6-18(16)27-19/h3-8,14H,9-13H2,1-2H3,(H,21,22)
InChIKeyCAGOSEFHALPSMS-UHFFFAOYSA-N
XLogP3.60
TPSA62.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.51
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide?
The IUPAC name of N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide (CID 111735935) is N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide.
What is the SMILES notation for N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide?
The canonical SMILES for N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide is C/N=C(/NCc1ccc(-c2nc3ccccc3s2)o1)N1CCC(COC)C1.
What is the InChIKey of N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide?
The InChIKey is CAGOSEFHALPSMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O2S/c1-21-20(24-10-9-14(12-24)13-25-2)22-11-15-7-8-17(26-15)19-23-16-5-3-4-6-18(16)27-19/h3-8,14H,9-13H2,1-2H3,(H,21,22).
What are the key properties of N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide?
N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide has a molecular weight of 384.51 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide is sourced from PubChem (CID 111735935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).