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

C23H25N5O3S — CID 87053689

IUPAC1-[4-[6-(4-methylphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]-2-thiophen-2-ylethanone
SMILESCc1ccc(C2Cn3nnc(C(=O)N4CCN(C(=O)Cc5cccs5)CC4)c3CO2)cc1
InChIInChI=1S/C23H25N5O3S/c1-16-4-6-17(7-5-16)20-14-28-19(15-31-20)22(24-25-28)23(30)27-10-8-26(9-11-27)21(29)13-18-3-2-12-32-18/h2-7,12,20H,8-11,13-15H2,1H3
InChIKeyVKTLMDDUHCZMOR-UHFFFAOYSA-N
MW451.55 g/mol
LogP2.45
Rot. Bonds4

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

1-[4-[6-(4-methylphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]-2-thiophen-2-ylethanone (PubChem CID 87053689) has the molecular formula C23H25N5O3S and a molecular weight of 451.55 g/mol. Its IUPAC name is 1-[4-[6-(4-methylphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]-2-thiophen-2-ylethanone.

Molecular Properties

Compound Name1-[4-[6-(4-methylphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]-2-thiophen-2-ylethanone
PubChem CID87053689
Molecular FormulaC23H25N5O3S
Molecular Weight451.55 g/mol
Exact Mass451.17
IUPAC Name1-[4-[6-(4-methylphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]-2-thiophen-2-ylethanone
SMILESCc1ccc(C2Cn3nnc(C(=O)N4CCN(C(=O)Cc5cccs5)CC4)c3CO2)cc1
InChIInChI=1S/C23H25N5O3S/c1-16-4-6-17(7-5-16)20-14-28-19(15-31-20)22(24-25-28)23(30)27-10-8-26(9-11-27)21(29)13-18-3-2-12-32-18/h2-7,12,20H,8-11,13-15H2,1H3
InChIKeyVKTLMDDUHCZMOR-UHFFFAOYSA-N
XLogP2.45
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.55
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-(4-methylphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]-2-thiophen-2-ylethanone?
The IUPAC name of 1-[4-[6-(4-methylphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]-2-thiophen-2-ylethanone (CID 87053689) is 1-[4-[6-(4-methylphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]-2-thiophen-2-ylethanone.
What is the SMILES notation for 1-[4-[6-(4-methylphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]-2-thiophen-2-ylethanone?
The canonical SMILES for 1-[4-[6-(4-methylphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]-2-thiophen-2-ylethanone is Cc1ccc(C2Cn3nnc(C(=O)N4CCN(C(=O)Cc5cccs5)CC4)c3CO2)cc1.
What is the InChIKey of 1-[4-[6-(4-methylphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]-2-thiophen-2-ylethanone?
The InChIKey is VKTLMDDUHCZMOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O3S/c1-16-4-6-17(7-5-16)20-14-28-19(15-31-20)22(24-25-28)23(30)27-10-8-26(9-11-27)21(29)13-18-3-2-12-32-18/h2-7,12,20H,8-11,13-15H2,1H3.
What are the key properties of 1-[4-[6-(4-methylphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]-2-thiophen-2-ylethanone?
1-[4-[6-(4-methylphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]-2-thiophen-2-ylethanone has a molecular weight of 451.55 g/mol, XLogP of 2.45, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-(4-methylphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]-2-thiophen-2-ylethanone is sourced from PubChem (CID 87053689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).