[1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate

C25H28N4O4S — CID 42915397

IUPAC[1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate
SMILESCc1c(C(=O)OC(C)C(=O)N2CCN(Cc3ccccc3)CC2)sc2nc3n(c(=O)c12)CCC3
InChIInChI=1S/C25H28N4O4S/c1-16-20-22(26-19-9-6-10-29(19)24(20)31)34-21(16)25(32)33-17(2)23(30)28-13-11-27(12-14-28)15-18-7-4-3-5-8-18/h3-5,7-8,17H,6,9-15H2,1-2H3
InChIKeyRNBOWJSDWBLURX-UHFFFAOYSA-N
MW480.59 g/mol
LogP2.60
Rot. Bonds5

About [1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate

[1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate (PubChem CID 42915397) has the molecular formula C25H28N4O4S and a molecular weight of 480.59 g/mol. Its IUPAC name is [1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate.

Molecular Properties

Compound Name[1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate
PubChem CID42915397
Molecular FormulaC25H28N4O4S
Molecular Weight480.59 g/mol
Exact Mass480.18
IUPAC Name[1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate
SMILESCc1c(C(=O)OC(C)C(=O)N2CCN(Cc3ccccc3)CC2)sc2nc3n(c(=O)c12)CCC3
InChIInChI=1S/C25H28N4O4S/c1-16-20-22(26-19-9-6-10-29(19)24(20)31)34-21(16)25(32)33-17(2)23(30)28-13-11-27(12-14-28)15-18-7-4-3-5-8-18/h3-5,7-8,17H,6,9-15H2,1-2H3
InChIKeyRNBOWJSDWBLURX-UHFFFAOYSA-N
XLogP2.60
TPSA84.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.59
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate?
The IUPAC name of [1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate (CID 42915397) is [1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate.
What is the SMILES notation for [1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate?
The canonical SMILES for [1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate is Cc1c(C(=O)OC(C)C(=O)N2CCN(Cc3ccccc3)CC2)sc2nc3n(c(=O)c12)CCC3.
What is the InChIKey of [1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate?
The InChIKey is RNBOWJSDWBLURX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O4S/c1-16-20-22(26-19-9-6-10-29(19)24(20)31)34-21(16)25(32)33-17(2)23(30)28-13-11-27(12-14-28)15-18-7-4-3-5-8-18/h3-5,7-8,17H,6,9-15H2,1-2H3.
What are the key properties of [1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate?
[1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate has a molecular weight of 480.59 g/mol, XLogP of 2.60, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate is sourced from PubChem (CID 42915397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).