(5-methylthiophen-2-yl)-[4-(6-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl)piperazin-1-yl]methanone

C22H23N5O3S — CID 87053532

About (5-methylthiophen-2-yl)-[4-(6-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl)piperazin-1-yl]methanone

(5-methylthiophen-2-yl)-[4-(6-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl)piperazin-1-yl]methanone (PubChem CID 87053532) has the molecular formula C22H23N5O3S and a molecular weight of 437.53 g/mol. Its IUPAC name is (5-methylthiophen-2-yl)-[4-(6-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl)piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: (5-methylthiophen-2-yl)-[4-(6-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl)piperazin-1-yl]methanone
• PubChem CID: 87053532
• Molecular Formula: C22H23N5O3S
• Molecular Weight: 437.53 g/mol
• Exact Mass: 437.15
• IUPAC Name: (5-methylthiophen-2-yl)-[4-(6-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl)piperazin-1-yl]methanone
• SMILES: Cc1ccc(C(=O)N2CCN(C(=O)c3nnn4c3COC(c3ccccc3)C4)CC2)s1
• InChI: InChI=1S/C22H23N5O3S/c1-15-7-8-19(31-15)21(28)25-9-11-26(12-10-25)22(29)20-17-14-30-18(13-27(17)24-23-20)16-5-3-2-4-6-16/h2-8,18H,9-14H2,1H3
• InChIKey: CNJYUQMFUUQPRD-UHFFFAOYSA-N
• XLogP: 2.52
• TPSA: 80.56 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.53
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (5-methylthiophen-2-yl)-[4-(6-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl)piperazin-1-yl]methanone (CID 87053532) is (5-methylthiophen-2-yl)-[4-(6-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl)piperazin-1-yl]methanone.

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

The canonical SMILES for (5-methylthiophen-2-yl)-[4-(6-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl)piperazin-1-yl]methanone is Cc1ccc(C(=O)N2CCN(C(=O)c3nnn4c3COC(c3ccccc3)C4)CC2)s1.

What is the InChIKey of (5-methylthiophen-2-yl)-[4-(6-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl)piperazin-1-yl]methanone?

The InChIKey is CNJYUQMFUUQPRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O3S/c1-15-7-8-19(31-15)21(28)25-9-11-26(12-10-25)22(29)20-17-14-30-18(13-27(17)24-23-20)16-5-3-2-4-6-16/h2-8,18H,9-14H2,1H3.

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

(5-methylthiophen-2-yl)-[4-(6-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl)piperazin-1-yl]methanone has a molecular weight of 437.53 g/mol, XLogP of 2.52, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5-methylthiophen-2-yl)-[4-(6-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl)piperazin-1-yl]methanone is sourced from PubChem (CID 87053532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).