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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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).