N-[2-(benzylamino)-2-oxoethyl]-N-(furan-2-ylmethyl)-2-(5-thiophen-2-yltetrazol-2-yl)acetamide

C21H20N6O3S — CID 653806

IUPACN-[2-(benzylamino)-2-oxoethyl]-N-(furan-2-ylmethyl)-2-(5-thiophen-2-yltetrazol-2-yl)acetamide
SMILESO=C(CN(Cc1ccco1)C(=O)Cn1nnc(-c2cccs2)n1)NCc1ccccc1
InChIInChI=1S/C21H20N6O3S/c28-19(22-12-16-6-2-1-3-7-16)14-26(13-17-8-4-10-30-17)20(29)15-27-24-21(23-25-27)18-9-5-11-31-18/h1-11H,12-15H2,(H,22,28)
InChIKeyREKOOITVYXVSAG-UHFFFAOYSA-N
MW436.50 g/mol
LogP2.34
Rot. Bonds9

About N-[2-(benzylamino)-2-oxoethyl]-N-(furan-2-ylmethyl)-2-(5-thiophen-2-yltetrazol-2-yl)acetamide

N-[2-(benzylamino)-2-oxoethyl]-N-(furan-2-ylmethyl)-2-(5-thiophen-2-yltetrazol-2-yl)acetamide (PubChem CID 653806) has the molecular formula C21H20N6O3S and a molecular weight of 436.50 g/mol. Its IUPAC name is N-[2-(benzylamino)-2-oxoethyl]-N-(furan-2-ylmethyl)-2-(5-thiophen-2-yltetrazol-2-yl)acetamide.

Molecular Properties

Compound NameN-[2-(benzylamino)-2-oxoethyl]-N-(furan-2-ylmethyl)-2-(5-thiophen-2-yltetrazol-2-yl)acetamide
PubChem CID653806
Molecular FormulaC21H20N6O3S
Molecular Weight436.50 g/mol
Exact Mass436.13
IUPAC NameN-[2-(benzylamino)-2-oxoethyl]-N-(furan-2-ylmethyl)-2-(5-thiophen-2-yltetrazol-2-yl)acetamide
SMILESO=C(CN(Cc1ccco1)C(=O)Cn1nnc(-c2cccs2)n1)NCc1ccccc1
InChIInChI=1S/C21H20N6O3S/c28-19(22-12-16-6-2-1-3-7-16)14-26(13-17-8-4-10-30-17)20(29)15-27-24-21(23-25-27)18-9-5-11-31-18/h1-11H,12-15H2,(H,22,28)
InChIKeyREKOOITVYXVSAG-UHFFFAOYSA-N
XLogP2.34
TPSA106.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.50
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(2-furylmethyl)-2-[5-(2-thienyl)-2H-tetrazol-2-yl]acetamide
CID 862079
2-[5-(4-Ethoxy-phenyl)-tetrazol-2-yl]-N-furan-2-ylmethyl-acetamide
CID 644706
2-[5-(4-butoxyphenyl)-2-tetrazolyl]-N-(2-furanylmethyl)acetamide
CID 644791
Furan-2-yl-{4-[phenyl-(1-thiophen-2-ylmethyl-1H-tetrazol-5-yl)-methyl]-piperazin-1-yl}-methanone
CID 646537
Benzyl-[(1-tert-butyl-1H-tetrazol-5-yl)-thiophen-2-yl-methyl]-furan-2-ylmethyl-amine
CID 646725
N-Cyclopentyl-2-furan-2-yl-2-({2-[5-(5-methyl-furan-2-yl)-tetrazol-2-yl]-acetyl}-thiophen-2-ylmethyl-amino)-acetamide
CID 646873
N-Cyclopentyl-2-{furan-2-ylmethyl-[2-(5-thiophen-2-yl-tetrazol-2-yl)-acetyl]-amino}-2-thiophen-2-yl-acetamide
CID 647158
N-tert-butyl-2-(2-furanyl)-2-[[2-[5-(5-methyl-2-furanyl)-2-tetrazolyl]-1-oxoethyl]-(thiophen-2-ylmethyl)amino]acetamide
CID 648700
N-{[(Furan-2-ylmethyl)-carbamoyl]-methyl}-N-phenethyl-2-(5-thiophen-2-yl-tetrazol-2-yl)-acetamide
CID 649663
[1-(1-Benzyl-1H-tetrazol-5-yl)-2-methyl-propyl]-furan-2-ylmethyl-thiophen-2-ylmethyl-amine
CID 653441
N-Cyclohexyl-2-furan-2-yl-2-({2-[5-(5-methyl-furan-2-yl)-tetrazol-2-yl]-acetyl}-thiophen-2-ylmethyl-amino)-acetamide
CID 3174912
N-tert-butyl-2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-(furan-2-ylmethyl)amino]butanamide
CID 3178683

Frequently Asked Questions

What is the IUPAC name of N-[2-(benzylamino)-2-oxoethyl]-N-(furan-2-ylmethyl)-2-(5-thiophen-2-yltetrazol-2-yl)acetamide?
The IUPAC name of N-[2-(benzylamino)-2-oxoethyl]-N-(furan-2-ylmethyl)-2-(5-thiophen-2-yltetrazol-2-yl)acetamide (CID 653806) is N-[2-(benzylamino)-2-oxoethyl]-N-(furan-2-ylmethyl)-2-(5-thiophen-2-yltetrazol-2-yl)acetamide.
What is the SMILES notation for N-[2-(benzylamino)-2-oxoethyl]-N-(furan-2-ylmethyl)-2-(5-thiophen-2-yltetrazol-2-yl)acetamide?
The canonical SMILES for N-[2-(benzylamino)-2-oxoethyl]-N-(furan-2-ylmethyl)-2-(5-thiophen-2-yltetrazol-2-yl)acetamide is O=C(CN(Cc1ccco1)C(=O)Cn1nnc(-c2cccs2)n1)NCc1ccccc1.
What is the InChIKey of N-[2-(benzylamino)-2-oxoethyl]-N-(furan-2-ylmethyl)-2-(5-thiophen-2-yltetrazol-2-yl)acetamide?
The InChIKey is REKOOITVYXVSAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O3S/c28-19(22-12-16-6-2-1-3-7-16)14-26(13-17-8-4-10-30-17)20(29)15-27-24-21(23-25-27)18-9-5-11-31-18/h1-11H,12-15H2,(H,22,28).
What are the key properties of N-[2-(benzylamino)-2-oxoethyl]-N-(furan-2-ylmethyl)-2-(5-thiophen-2-yltetrazol-2-yl)acetamide?
N-[2-(benzylamino)-2-oxoethyl]-N-(furan-2-ylmethyl)-2-(5-thiophen-2-yltetrazol-2-yl)acetamide has a molecular weight of 436.50 g/mol, XLogP of 2.34, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(benzylamino)-2-oxoethyl]-N-(furan-2-ylmethyl)-2-(5-thiophen-2-yltetrazol-2-yl)acetamide is sourced from PubChem (CID 653806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).