N-[3-[5-[2-(3,4-dimethylphenyl)-2-oxoethyl]sulfanyltetrazol-1-yl]phenyl]propanamide

C20H21N5O2S — CID 1455224

IUPACN-[3-[5-[2-(3,4-dimethylphenyl)-2-oxoethyl]sulfanyltetrazol-1-yl]phenyl]propanamide
SMILESCCC(=O)Nc1cccc(-n2nnnc2SCC(=O)c2ccc(C)c(C)c2)c1
InChIInChI=1S/C20H21N5O2S/c1-4-19(27)21-16-6-5-7-17(11-16)25-20(22-23-24-25)28-12-18(26)15-9-8-13(2)14(3)10-15/h5-11H,4,12H2,1-3H3,(H,21,27)
InChIKeyHARPHMZKAHBTIS-UHFFFAOYSA-N
MW395.49 g/mol
LogP3.60
Rot. Bonds7

About N-[3-[5-[2-(3,4-dimethylphenyl)-2-oxoethyl]sulfanyltetrazol-1-yl]phenyl]propanamide

N-[3-[5-[2-(3,4-dimethylphenyl)-2-oxoethyl]sulfanyltetrazol-1-yl]phenyl]propanamide (PubChem CID 1455224) has the molecular formula C20H21N5O2S and a molecular weight of 395.49 g/mol. Its IUPAC name is N-[3-[5-[2-(3,4-dimethylphenyl)-2-oxoethyl]sulfanyltetrazol-1-yl]phenyl]propanamide.

Molecular Properties

Compound NameN-[3-[5-[2-(3,4-dimethylphenyl)-2-oxoethyl]sulfanyltetrazol-1-yl]phenyl]propanamide
PubChem CID1455224
Molecular FormulaC20H21N5O2S
Molecular Weight395.49 g/mol
Exact Mass395.14
IUPAC NameN-[3-[5-[2-(3,4-dimethylphenyl)-2-oxoethyl]sulfanyltetrazol-1-yl]phenyl]propanamide
SMILESCCC(=O)Nc1cccc(-n2nnnc2SCC(=O)c2ccc(C)c(C)c2)c1
InChIInChI=1S/C20H21N5O2S/c1-4-19(27)21-16-6-5-7-17(11-16)25-20(22-23-24-25)28-12-18(26)15-9-8-13(2)14(3)10-15/h5-11H,4,12H2,1-3H3,(H,21,27)
InChIKeyHARPHMZKAHBTIS-UHFFFAOYSA-N
XLogP3.60
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.49
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[3-[5-[2-(3,4-dimethylphenyl)-2-oxoethyl]sulfanyltetrazol-1-yl]phenyl]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[2-(3,4-dimethylphenyl)-2-oxoethyl]sulfanyltetrazol-1-yl]phenyl]propanamide?
The IUPAC name of N-[3-[5-[2-(3,4-dimethylphenyl)-2-oxoethyl]sulfanyltetrazol-1-yl]phenyl]propanamide (CID 1455224) is N-[3-[5-[2-(3,4-dimethylphenyl)-2-oxoethyl]sulfanyltetrazol-1-yl]phenyl]propanamide.
What is the SMILES notation for N-[3-[5-[2-(3,4-dimethylphenyl)-2-oxoethyl]sulfanyltetrazol-1-yl]phenyl]propanamide?
The canonical SMILES for N-[3-[5-[2-(3,4-dimethylphenyl)-2-oxoethyl]sulfanyltetrazol-1-yl]phenyl]propanamide is CCC(=O)Nc1cccc(-n2nnnc2SCC(=O)c2ccc(C)c(C)c2)c1.
What is the InChIKey of N-[3-[5-[2-(3,4-dimethylphenyl)-2-oxoethyl]sulfanyltetrazol-1-yl]phenyl]propanamide?
The InChIKey is HARPHMZKAHBTIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O2S/c1-4-19(27)21-16-6-5-7-17(11-16)25-20(22-23-24-25)28-12-18(26)15-9-8-13(2)14(3)10-15/h5-11H,4,12H2,1-3H3,(H,21,27).
What are the key properties of N-[3-[5-[2-(3,4-dimethylphenyl)-2-oxoethyl]sulfanyltetrazol-1-yl]phenyl]propanamide?
N-[3-[5-[2-(3,4-dimethylphenyl)-2-oxoethyl]sulfanyltetrazol-1-yl]phenyl]propanamide has a molecular weight of 395.49 g/mol, XLogP of 3.60, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-[2-(3,4-dimethylphenyl)-2-oxoethyl]sulfanyltetrazol-1-yl]phenyl]propanamide is sourced from PubChem (CID 1455224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).