2,2-dimethyl-3-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]-N-(thiophen-3-ylmethyl)propanamide

C20H25N5OS — CID 59738293

IUPAC2,2-dimethyl-3-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]-N-(thiophen-3-ylmethyl)propanamide
SMILESCC(C)c1ccc(-c2nnn(CC(C)(C)C(=O)NCc3ccsc3)n2)cc1
InChIInChI=1S/C20H25N5OS/c1-14(2)16-5-7-17(8-6-16)18-22-24-25(23-18)13-20(3,4)19(26)21-11-15-9-10-27-12-15/h5-10,12,14H,11,13H2,1-4H3,(H,21,26)
InChIKeyYVBDFSOZPHIKHO-UHFFFAOYSA-N
MW383.52 g/mol
LogP3.87
Rot. Bonds7

About 2,2-dimethyl-3-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]-N-(thiophen-3-ylmethyl)propanamide

2,2-dimethyl-3-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]-N-(thiophen-3-ylmethyl)propanamide (PubChem CID 59738293) has the molecular formula C20H25N5OS and a molecular weight of 383.52 g/mol. Its IUPAC name is 2,2-dimethyl-3-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]-N-(thiophen-3-ylmethyl)propanamide.

Molecular Properties

Compound Name2,2-dimethyl-3-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]-N-(thiophen-3-ylmethyl)propanamide
PubChem CID59738293
Molecular FormulaC20H25N5OS
Molecular Weight383.52 g/mol
Exact Mass383.18
IUPAC Name2,2-dimethyl-3-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]-N-(thiophen-3-ylmethyl)propanamide
SMILESCC(C)c1ccc(-c2nnn(CC(C)(C)C(=O)NCc3ccsc3)n2)cc1
InChIInChI=1S/C20H25N5OS/c1-14(2)16-5-7-17(8-6-16)18-22-24-25(23-18)13-20(3,4)19(26)21-11-15-9-10-27-12-15/h5-10,12,14H,11,13H2,1-4H3,(H,21,26)
InChIKeyYVBDFSOZPHIKHO-UHFFFAOYSA-N
XLogP3.87
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.52
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]-N-(thiophen-3-ylmethyl)propanamide?
The IUPAC name of 2,2-dimethyl-3-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]-N-(thiophen-3-ylmethyl)propanamide (CID 59738293) is 2,2-dimethyl-3-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]-N-(thiophen-3-ylmethyl)propanamide.
What is the SMILES notation for 2,2-dimethyl-3-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]-N-(thiophen-3-ylmethyl)propanamide?
The canonical SMILES for 2,2-dimethyl-3-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]-N-(thiophen-3-ylmethyl)propanamide is CC(C)c1ccc(-c2nnn(CC(C)(C)C(=O)NCc3ccsc3)n2)cc1.
What is the InChIKey of 2,2-dimethyl-3-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]-N-(thiophen-3-ylmethyl)propanamide?
The InChIKey is YVBDFSOZPHIKHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5OS/c1-14(2)16-5-7-17(8-6-16)18-22-24-25(23-18)13-20(3,4)19(26)21-11-15-9-10-27-12-15/h5-10,12,14H,11,13H2,1-4H3,(H,21,26).
What are the key properties of 2,2-dimethyl-3-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]-N-(thiophen-3-ylmethyl)propanamide?
2,2-dimethyl-3-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]-N-(thiophen-3-ylmethyl)propanamide has a molecular weight of 383.52 g/mol, XLogP of 3.87, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]-N-(thiophen-3-ylmethyl)propanamide is sourced from PubChem (CID 59738293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).