2-(1-naphthalen-1-yltetrazol-5-yl)sulfanyl-N-(4-propan-2-ylphenyl)acetamide

C22H21N5OS — CID 1040865

IUPAC2-(1-naphthalen-1-yltetrazol-5-yl)sulfanyl-N-(4-propan-2-ylphenyl)acetamide
SMILESCC(C)c1ccc(NC(=O)CSc2nnnn2-c2cccc3ccccc23)cc1
InChIInChI=1S/C22H21N5OS/c1-15(2)16-10-12-18(13-11-16)23-21(28)14-29-22-24-25-26-27(22)20-9-5-7-17-6-3-4-8-19(17)20/h3-13,15H,14H2,1-2H3,(H,23,28)
InChIKeyBDGSMLMBEKZBQC-UHFFFAOYSA-N
MW403.51 g/mol
LogP4.67
Rot. Bonds6

About 2-(1-naphthalen-1-yltetrazol-5-yl)sulfanyl-N-(4-propan-2-ylphenyl)acetamide

2-(1-naphthalen-1-yltetrazol-5-yl)sulfanyl-N-(4-propan-2-ylphenyl)acetamide (PubChem CID 1040865) has the molecular formula C22H21N5OS and a molecular weight of 403.51 g/mol. Its IUPAC name is 2-(1-naphthalen-1-yltetrazol-5-yl)sulfanyl-N-(4-propan-2-ylphenyl)acetamide.

Molecular Properties

Compound Name2-(1-naphthalen-1-yltetrazol-5-yl)sulfanyl-N-(4-propan-2-ylphenyl)acetamide
PubChem CID1040865
Molecular FormulaC22H21N5OS
Molecular Weight403.51 g/mol
Exact Mass403.15
IUPAC Name2-(1-naphthalen-1-yltetrazol-5-yl)sulfanyl-N-(4-propan-2-ylphenyl)acetamide
SMILESCC(C)c1ccc(NC(=O)CSc2nnnn2-c2cccc3ccccc23)cc1
InChIInChI=1S/C22H21N5OS/c1-15(2)16-10-12-18(13-11-16)23-21(28)14-29-22-24-25-26-27(22)20-9-5-7-17-6-3-4-8-19(17)20/h3-13,15H,14H2,1-2H3,(H,23,28)
InChIKeyBDGSMLMBEKZBQC-UHFFFAOYSA-N
XLogP4.67
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.51
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(1-naphthalen-1-yltetrazol-5-yl)sulfanyl-N-(4-propan-2-ylphenyl)acetamide?
The IUPAC name of 2-(1-naphthalen-1-yltetrazol-5-yl)sulfanyl-N-(4-propan-2-ylphenyl)acetamide (CID 1040865) is 2-(1-naphthalen-1-yltetrazol-5-yl)sulfanyl-N-(4-propan-2-ylphenyl)acetamide.
What is the SMILES notation for 2-(1-naphthalen-1-yltetrazol-5-yl)sulfanyl-N-(4-propan-2-ylphenyl)acetamide?
The canonical SMILES for 2-(1-naphthalen-1-yltetrazol-5-yl)sulfanyl-N-(4-propan-2-ylphenyl)acetamide is CC(C)c1ccc(NC(=O)CSc2nnnn2-c2cccc3ccccc23)cc1.
What is the InChIKey of 2-(1-naphthalen-1-yltetrazol-5-yl)sulfanyl-N-(4-propan-2-ylphenyl)acetamide?
The InChIKey is BDGSMLMBEKZBQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5OS/c1-15(2)16-10-12-18(13-11-16)23-21(28)14-29-22-24-25-26-27(22)20-9-5-7-17-6-3-4-8-19(17)20/h3-13,15H,14H2,1-2H3,(H,23,28).
What are the key properties of 2-(1-naphthalen-1-yltetrazol-5-yl)sulfanyl-N-(4-propan-2-ylphenyl)acetamide?
2-(1-naphthalen-1-yltetrazol-5-yl)sulfanyl-N-(4-propan-2-ylphenyl)acetamide has a molecular weight of 403.51 g/mol, XLogP of 4.67, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-naphthalen-1-yltetrazol-5-yl)sulfanyl-N-(4-propan-2-ylphenyl)acetamide is sourced from PubChem (CID 1040865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).