1-[4-(4-benzylpiperazin-1-yl)-4-oxobutyl]pyrido[2,3-b][1,4]thiazin-2-one

C22H26N4O2S — CID 5307854

IUPAC1-[4-(4-benzylpiperazin-1-yl)-4-oxobutyl]pyrido[2,3-b][1,4]thiazin-2-one
SMILESO=C(CCCN1C(=O)CSc2ncccc21)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C22H26N4O2S/c27-20(25-14-12-24(13-15-25)16-18-6-2-1-3-7-18)9-5-11-26-19-8-4-10-23-22(19)29-17-21(26)28/h1-4,6-8,10H,5,9,11-17H2
InChIKeyXWXLUDIDDVELBB-UHFFFAOYSA-N
MW410.54 g/mol
LogP2.64
Rot. Bonds6

About 1-[4-(4-benzylpiperazin-1-yl)-4-oxobutyl]pyrido[2,3-b][1,4]thiazin-2-one

1-[4-(4-benzylpiperazin-1-yl)-4-oxobutyl]pyrido[2,3-b][1,4]thiazin-2-one (PubChem CID 5307854) has the molecular formula C22H26N4O2S and a molecular weight of 410.54 g/mol. Its IUPAC name is 1-[4-(4-benzylpiperazin-1-yl)-4-oxobutyl]pyrido[2,3-b][1,4]thiazin-2-one.

Molecular Properties

Compound Name1-[4-(4-benzylpiperazin-1-yl)-4-oxobutyl]pyrido[2,3-b][1,4]thiazin-2-one
PubChem CID5307854
Molecular FormulaC22H26N4O2S
Molecular Weight410.54 g/mol
Exact Mass410.18
IUPAC Name1-[4-(4-benzylpiperazin-1-yl)-4-oxobutyl]pyrido[2,3-b][1,4]thiazin-2-one
SMILESO=C(CCCN1C(=O)CSc2ncccc21)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C22H26N4O2S/c27-20(25-14-12-24(13-15-25)16-18-6-2-1-3-7-18)9-5-11-26-19-8-4-10-23-22(19)29-17-21(26)28/h1-4,6-8,10H,5,9,11-17H2
InChIKeyXWXLUDIDDVELBB-UHFFFAOYSA-N
XLogP2.64
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-benzylpiperazin-1-yl)-4-oxobutyl]pyrido[2,3-b][1,4]thiazin-2-one?
The IUPAC name of 1-[4-(4-benzylpiperazin-1-yl)-4-oxobutyl]pyrido[2,3-b][1,4]thiazin-2-one (CID 5307854) is 1-[4-(4-benzylpiperazin-1-yl)-4-oxobutyl]pyrido[2,3-b][1,4]thiazin-2-one.
What is the SMILES notation for 1-[4-(4-benzylpiperazin-1-yl)-4-oxobutyl]pyrido[2,3-b][1,4]thiazin-2-one?
The canonical SMILES for 1-[4-(4-benzylpiperazin-1-yl)-4-oxobutyl]pyrido[2,3-b][1,4]thiazin-2-one is O=C(CCCN1C(=O)CSc2ncccc21)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-[4-(4-benzylpiperazin-1-yl)-4-oxobutyl]pyrido[2,3-b][1,4]thiazin-2-one?
The InChIKey is XWXLUDIDDVELBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O2S/c27-20(25-14-12-24(13-15-25)16-18-6-2-1-3-7-18)9-5-11-26-19-8-4-10-23-22(19)29-17-21(26)28/h1-4,6-8,10H,5,9,11-17H2.
What are the key properties of 1-[4-(4-benzylpiperazin-1-yl)-4-oxobutyl]pyrido[2,3-b][1,4]thiazin-2-one?
1-[4-(4-benzylpiperazin-1-yl)-4-oxobutyl]pyrido[2,3-b][1,4]thiazin-2-one has a molecular weight of 410.54 g/mol, XLogP of 2.64, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-benzylpiperazin-1-yl)-4-oxobutyl]pyrido[2,3-b][1,4]thiazin-2-one is sourced from PubChem (CID 5307854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).