1-[[4-(4-benzylpiperazine-1-carbonyl)phenyl]methyl]pyrido[2,3-b][1,4]thiazin-2-one

C26H26N4O2S — CID 50758317

IUPAC1-[[4-(4-benzylpiperazine-1-carbonyl)phenyl]methyl]pyrido[2,3-b][1,4]thiazin-2-one
SMILESO=C(c1ccc(CN2C(=O)CSc3ncccc32)cc1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C26H26N4O2S/c31-24-19-33-25-23(7-4-12-27-25)30(24)18-21-8-10-22(11-9-21)26(32)29-15-13-28(14-16-29)17-20-5-2-1-3-6-20/h1-12H,13-19H2
InChIKeyDGRZGLRJBLUETC-UHFFFAOYSA-N
MW458.59 g/mol
LogP3.68
Rot. Bonds5

About 1-[[4-(4-benzylpiperazine-1-carbonyl)phenyl]methyl]pyrido[2,3-b][1,4]thiazin-2-one

1-[[4-(4-benzylpiperazine-1-carbonyl)phenyl]methyl]pyrido[2,3-b][1,4]thiazin-2-one (PubChem CID 50758317) has the molecular formula C26H26N4O2S and a molecular weight of 458.59 g/mol. Its IUPAC name is 1-[[4-(4-benzylpiperazine-1-carbonyl)phenyl]methyl]pyrido[2,3-b][1,4]thiazin-2-one.

Molecular Properties

Compound Name1-[[4-(4-benzylpiperazine-1-carbonyl)phenyl]methyl]pyrido[2,3-b][1,4]thiazin-2-one
PubChem CID50758317
Molecular FormulaC26H26N4O2S
Molecular Weight458.59 g/mol
Exact Mass458.18
IUPAC Name1-[[4-(4-benzylpiperazine-1-carbonyl)phenyl]methyl]pyrido[2,3-b][1,4]thiazin-2-one
SMILESO=C(c1ccc(CN2C(=O)CSc3ncccc32)cc1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C26H26N4O2S/c31-24-19-33-25-23(7-4-12-27-25)30(24)18-21-8-10-22(11-9-21)26(32)29-15-13-28(14-16-29)17-20-5-2-1-3-6-20/h1-12H,13-19H2
InChIKeyDGRZGLRJBLUETC-UHFFFAOYSA-N
XLogP3.68
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.59
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(4-benzylpiperazine-1-carbonyl)phenyl]methyl]pyrido[2,3-b][1,4]thiazin-2-one?
The IUPAC name of 1-[[4-(4-benzylpiperazine-1-carbonyl)phenyl]methyl]pyrido[2,3-b][1,4]thiazin-2-one (CID 50758317) is 1-[[4-(4-benzylpiperazine-1-carbonyl)phenyl]methyl]pyrido[2,3-b][1,4]thiazin-2-one.
What is the SMILES notation for 1-[[4-(4-benzylpiperazine-1-carbonyl)phenyl]methyl]pyrido[2,3-b][1,4]thiazin-2-one?
The canonical SMILES for 1-[[4-(4-benzylpiperazine-1-carbonyl)phenyl]methyl]pyrido[2,3-b][1,4]thiazin-2-one is O=C(c1ccc(CN2C(=O)CSc3ncccc32)cc1)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-[[4-(4-benzylpiperazine-1-carbonyl)phenyl]methyl]pyrido[2,3-b][1,4]thiazin-2-one?
The InChIKey is DGRZGLRJBLUETC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O2S/c31-24-19-33-25-23(7-4-12-27-25)30(24)18-21-8-10-22(11-9-21)26(32)29-15-13-28(14-16-29)17-20-5-2-1-3-6-20/h1-12H,13-19H2.
What are the key properties of 1-[[4-(4-benzylpiperazine-1-carbonyl)phenyl]methyl]pyrido[2,3-b][1,4]thiazin-2-one?
1-[[4-(4-benzylpiperazine-1-carbonyl)phenyl]methyl]pyrido[2,3-b][1,4]thiazin-2-one has a molecular weight of 458.59 g/mol, XLogP of 3.68, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(4-benzylpiperazine-1-carbonyl)phenyl]methyl]pyrido[2,3-b][1,4]thiazin-2-one is sourced from PubChem (CID 50758317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).