1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-2-[1-(2-thiophen-2-ylethyl)tetrazol-5-yl]sulfanylethanone

C18H23N7O4S3 — CID 24572572

About 1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-2-[1-(2-thiophen-2-ylethyl)tetrazol-5-yl]sulfanylethanone

1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-2-[1-(2-thiophen-2-ylethyl)tetrazol-5-yl]sulfanylethanone (PubChem CID 24572572) has the molecular formula C18H23N7O4S3 and a molecular weight of 497.63 g/mol. Its IUPAC name is 1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-2-[1-(2-thiophen-2-ylethyl)tetrazol-5-yl]sulfanylethanone.

Molecular Properties

• Compound Name: 1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-2-[1-(2-thiophen-2-ylethyl)tetrazol-5-yl]sulfanylethanone
• PubChem CID: 24572572
• Molecular Formula: C18H23N7O4S3
• Molecular Weight: 497.63 g/mol
• Exact Mass: 497.10
• IUPAC Name: 1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-2-[1-(2-thiophen-2-ylethyl)tetrazol-5-yl]sulfanylethanone
• SMILES: Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)CSc2nnnn2CCc2cccs2)CC1
• InChI: InChI=1S/C18H23N7O4S3/c1-13-17(14(2)29-20-13)32(27,28)24-9-7-23(8-10-24)16(26)12-31-18-19-21-22-25(18)6-5-15-4-3-11-30-15/h3-4,11H,5-10,12H2,1-2H3
• InChIKey: VVWWLFSSHHGBKF-UHFFFAOYSA-N
• XLogP: 1.21
• TPSA: 127.32 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.63
LogP ≤ 5	1.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-2-[1-(2-thiophen-2-ylethyl)tetrazol-5-yl]sulfanylethanone?

The IUPAC name of 1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-2-[1-(2-thiophen-2-ylethyl)tetrazol-5-yl]sulfanylethanone (CID 24572572) is 1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-2-[1-(2-thiophen-2-ylethyl)tetrazol-5-yl]sulfanylethanone.

What is the SMILES notation for 1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-2-[1-(2-thiophen-2-ylethyl)tetrazol-5-yl]sulfanylethanone?

The canonical SMILES for 1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-2-[1-(2-thiophen-2-ylethyl)tetrazol-5-yl]sulfanylethanone is Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)CSc2nnnn2CCc2cccs2)CC1.

What is the InChIKey of 1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-2-[1-(2-thiophen-2-ylethyl)tetrazol-5-yl]sulfanylethanone?

The InChIKey is VVWWLFSSHHGBKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N7O4S3/c1-13-17(14(2)29-20-13)32(27,28)24-9-7-23(8-10-24)16(26)12-31-18-19-21-22-25(18)6-5-15-4-3-11-30-15/h3-4,11H,5-10,12H2,1-2H3.

What are the key properties of 1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-2-[1-(2-thiophen-2-ylethyl)tetrazol-5-yl]sulfanylethanone?

1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-2-[1-(2-thiophen-2-ylethyl)tetrazol-5-yl]sulfanylethanone has a molecular weight of 497.63 g/mol, XLogP of 1.21, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-2-[1-(2-thiophen-2-ylethyl)tetrazol-5-yl]sulfanylethanone is sourced from PubChem (CID 24572572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).