2-(1-cyclohexyltetrazol-5-yl)sulfanyl-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]acetamide

C22H31N5O3S — CID 42920797

About 2-(1-cyclohexyltetrazol-5-yl)sulfanyl-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]acetamide

2-(1-cyclohexyltetrazol-5-yl)sulfanyl-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]acetamide (PubChem CID 42920797) has the molecular formula C22H31N5O3S and a molecular weight of 445.59 g/mol. Its IUPAC name is 2-(1-cyclohexyltetrazol-5-yl)sulfanyl-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]acetamide.

Molecular Properties

• Compound Name: 2-(1-cyclohexyltetrazol-5-yl)sulfanyl-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]acetamide
• PubChem CID: 42920797
• Molecular Formula: C22H31N5O3S
• Molecular Weight: 445.59 g/mol
• Exact Mass: 445.21
• IUPAC Name: 2-(1-cyclohexyltetrazol-5-yl)sulfanyl-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]acetamide
• SMILES: CC(C)C(NC(=O)CSc1nnnn1C1CCCCC1)c1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C22H31N5O3S/c1-15(2)21(16-9-10-18-19(13-16)30-12-6-11-29-18)23-20(28)14-31-22-24-25-26-27(22)17-7-4-3-5-8-17/h9-10,13,15,17,21H,3-8,11-12,14H2,1-2H3,(H,23,28)
• InChIKey: DCDRYRJQAYDJLJ-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 91.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.59
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-(1-cyclohexyltetrazol-5-yl)sulfanyl-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]acetamide?

The IUPAC name of 2-(1-cyclohexyltetrazol-5-yl)sulfanyl-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]acetamide (CID 42920797) is 2-(1-cyclohexyltetrazol-5-yl)sulfanyl-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]acetamide.

What is the SMILES notation for 2-(1-cyclohexyltetrazol-5-yl)sulfanyl-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]acetamide?

The canonical SMILES for 2-(1-cyclohexyltetrazol-5-yl)sulfanyl-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]acetamide is CC(C)C(NC(=O)CSc1nnnn1C1CCCCC1)c1ccc2c(c1)OCCCO2.

What is the InChIKey of 2-(1-cyclohexyltetrazol-5-yl)sulfanyl-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]acetamide?

The InChIKey is DCDRYRJQAYDJLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O3S/c1-15(2)21(16-9-10-18-19(13-16)30-12-6-11-29-18)23-20(28)14-31-22-24-25-26-27(22)17-7-4-3-5-8-17/h9-10,13,15,17,21H,3-8,11-12,14H2,1-2H3,(H,23,28).

What are the key properties of 2-(1-cyclohexyltetrazol-5-yl)sulfanyl-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]acetamide?

2-(1-cyclohexyltetrazol-5-yl)sulfanyl-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]acetamide has a molecular weight of 445.59 g/mol, XLogP of 3.95, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-cyclohexyltetrazol-5-yl)sulfanyl-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]acetamide is sourced from PubChem (CID 42920797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).