N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-N'-(2-cyanoethyl)-N'-phenylbutanediamide

C25H22N4O3S — CID 56505041

IUPACN-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-N'-(2-cyanoethyl)-N'-phenylbutanediamide
SMILESN#CCCN(C(=O)CCC(=O)NCc1ccc(-c2nc3ccccc3s2)o1)c1ccccc1
InChIInChI=1S/C25H22N4O3S/c26-15-6-16-29(18-7-2-1-3-8-18)24(31)14-13-23(30)27-17-19-11-12-21(32-19)25-28-20-9-4-5-10-22(20)33-25/h1-5,7-12H,6,13-14,16-17H2,(H,27,30)
InChIKeyGFINGPSXYBPMKH-UHFFFAOYSA-N
MW458.54 g/mol
LogP4.90
Rot. Bonds9

About N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-N'-(2-cyanoethyl)-N'-phenylbutanediamide

N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-N'-(2-cyanoethyl)-N'-phenylbutanediamide (PubChem CID 56505041) has the molecular formula C25H22N4O3S and a molecular weight of 458.54 g/mol. Its IUPAC name is N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-N'-(2-cyanoethyl)-N'-phenylbutanediamide.

Molecular Properties

Compound NameN-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-N'-(2-cyanoethyl)-N'-phenylbutanediamide
PubChem CID56505041
Molecular FormulaC25H22N4O3S
Molecular Weight458.54 g/mol
Exact Mass458.14
IUPAC NameN-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-N'-(2-cyanoethyl)-N'-phenylbutanediamide
SMILESN#CCCN(C(=O)CCC(=O)NCc1ccc(-c2nc3ccccc3s2)o1)c1ccccc1
InChIInChI=1S/C25H22N4O3S/c26-15-6-16-29(18-7-2-1-3-8-18)24(31)14-13-23(30)27-17-19-11-12-21(32-19)25-28-20-9-4-5-10-22(20)33-25/h1-5,7-12H,6,13-14,16-17H2,(H,27,30)
InChIKeyGFINGPSXYBPMKH-UHFFFAOYSA-N
XLogP4.90
TPSA99.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-amino-N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]pentanamide
CID 120559538
N-[(5-bromothiophen-2-yl)methyl]-N'-(2-cyanoethyl)-N'-phenylbutanediamide
CID 56516643
N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]acetamide
CID 46456159
N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanamide
CID 52545467
N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-4-(1,3-dioxoisoindol-2-yl)butanamide
CID 46464153
N'-(2-cyanoethyl)-N'-phenyl-N-[(5-sulfamoylthiophen-2-yl)methyl]butanediamide
CID 56574675
N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 46455684
N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-(3-cyclopropyl-4-oxoquinazolin-2-yl)propanamide
CID 55489736
N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 24586287
(E)-N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-[1-(2-cyanoethyl)indol-3-yl]prop-2-enamide
CID 24587192
N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-2-(3-fluorophenyl)acetamide
CID 24586235
N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-(4-oxocinnolin-1-yl)propanamide
CID 52545504

Frequently Asked Questions

What is the IUPAC name of N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-N'-(2-cyanoethyl)-N'-phenylbutanediamide?
The IUPAC name of N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-N'-(2-cyanoethyl)-N'-phenylbutanediamide (CID 56505041) is N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-N'-(2-cyanoethyl)-N'-phenylbutanediamide.
What is the SMILES notation for N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-N'-(2-cyanoethyl)-N'-phenylbutanediamide?
The canonical SMILES for N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-N'-(2-cyanoethyl)-N'-phenylbutanediamide is N#CCCN(C(=O)CCC(=O)NCc1ccc(-c2nc3ccccc3s2)o1)c1ccccc1.
What is the InChIKey of N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-N'-(2-cyanoethyl)-N'-phenylbutanediamide?
The InChIKey is GFINGPSXYBPMKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O3S/c26-15-6-16-29(18-7-2-1-3-8-18)24(31)14-13-23(30)27-17-19-11-12-21(32-19)25-28-20-9-4-5-10-22(20)33-25/h1-5,7-12H,6,13-14,16-17H2,(H,27,30).
What are the key properties of N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-N'-(2-cyanoethyl)-N'-phenylbutanediamide?
N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-N'-(2-cyanoethyl)-N'-phenylbutanediamide has a molecular weight of 458.54 g/mol, XLogP of 4.90, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-N'-(2-cyanoethyl)-N'-phenylbutanediamide is sourced from PubChem (CID 56505041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).