1-[4-[(6S)-6-(4-chlorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]-2-thiophen-3-ylethanone

C22H22ClN5O3S — CID 125129094

About 1-[4-[(6S)-6-(4-chlorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]-2-thiophen-3-ylethanone

1-[4-[(6S)-6-(4-chlorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]-2-thiophen-3-ylethanone (PubChem CID 125129094) has the molecular formula C22H22ClN5O3S and a molecular weight of 471.97 g/mol. Its IUPAC name is 1-[4-[(6S)-6-(4-chlorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]-2-thiophen-3-ylethanone.

Molecular Properties

• Compound Name: 1-[4-[(6S)-6-(4-chlorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]-2-thiophen-3-ylethanone
• PubChem CID: 125129094
• Molecular Formula: C22H22ClN5O3S
• Molecular Weight: 471.97 g/mol
• Exact Mass: 471.11
• IUPAC Name: 1-[4-[(6S)-6-(4-chlorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]-2-thiophen-3-ylethanone
• SMILES: O=C(Cc1ccsc1)N1CCN(C(=O)c2nnn3c2CO[C@@H](c2ccc(Cl)cc2)C3)CC1
• InChI: InChI=1S/C22H22ClN5O3S/c23-17-3-1-16(2-4-17)19-12-28-18(13-31-19)21(24-25-28)22(30)27-8-6-26(7-9-27)20(29)11-15-5-10-32-14-15/h1-5,10,14,19H,6-9,11-13H2/t19-/m1/s1
• InChIKey: ZETBQXFIXROWRJ-LJQANCHMSA-N
• XLogP: 2.79
• TPSA: 80.56 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.97
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(6S)-6-(4-chlorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]-2-thiophen-3-ylethanone?

The IUPAC name of 1-[4-[(6S)-6-(4-chlorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]-2-thiophen-3-ylethanone (CID 125129094) is 1-[4-[(6S)-6-(4-chlorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]-2-thiophen-3-ylethanone.

What is the SMILES notation for 1-[4-[(6S)-6-(4-chlorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]-2-thiophen-3-ylethanone?

The canonical SMILES for 1-[4-[(6S)-6-(4-chlorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]-2-thiophen-3-ylethanone is O=C(Cc1ccsc1)N1CCN(C(=O)c2nnn3c2CO[C@@H](c2ccc(Cl)cc2)C3)CC1.

What is the InChIKey of 1-[4-[(6S)-6-(4-chlorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]-2-thiophen-3-ylethanone?

The InChIKey is ZETBQXFIXROWRJ-LJQANCHMSA-N. The full InChI is InChI=1S/C22H22ClN5O3S/c23-17-3-1-16(2-4-17)19-12-28-18(13-31-19)21(24-25-28)22(30)27-8-6-26(7-9-27)20(29)11-15-5-10-32-14-15/h1-5,10,14,19H,6-9,11-13H2/t19-/m1/s1.

What are the key properties of 1-[4-[(6S)-6-(4-chlorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]-2-thiophen-3-ylethanone?

1-[4-[(6S)-6-(4-chlorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]-2-thiophen-3-ylethanone has a molecular weight of 471.97 g/mol, XLogP of 2.79, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(6S)-6-(4-chlorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]-2-thiophen-3-ylethanone is sourced from PubChem (CID 125129094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).