6-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]-3-methyl-1,3-benzoxazol-2-one

C20H20N4O2S — CID 67576238

IUPAC6-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]-3-methyl-1,3-benzoxazol-2-one
SMILESCn1c(=O)oc2cc(CN3CCN(c4nsc5ccccc45)CC3)ccc21
InChIInChI=1S/C20H20N4O2S/c1-22-16-7-6-14(12-17(16)26-20(22)25)13-23-8-10-24(11-9-23)19-15-4-2-3-5-18(15)27-21-19/h2-7,12H,8-11,13H2,1H3
InChIKeyFKFUQQGHMQLCMO-UHFFFAOYSA-N
MW380.47 g/mol
LogP3.06
Rot. Bonds3

About 6-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]-3-methyl-1,3-benzoxazol-2-one

6-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]-3-methyl-1,3-benzoxazol-2-one (PubChem CID 67576238) has the molecular formula C20H20N4O2S and a molecular weight of 380.47 g/mol. Its IUPAC name is 6-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]-3-methyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]-3-methyl-1,3-benzoxazol-2-one
PubChem CID67576238
Molecular FormulaC20H20N4O2S
Molecular Weight380.47 g/mol
Exact Mass380.13
IUPAC Name6-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]-3-methyl-1,3-benzoxazol-2-one
SMILESCn1c(=O)oc2cc(CN3CCN(c4nsc5ccccc45)CC3)ccc21
InChIInChI=1S/C20H20N4O2S/c1-22-16-7-6-14(12-17(16)26-20(22)25)13-23-8-10-24(11-9-23)19-15-4-2-3-5-18(15)27-21-19/h2-7,12H,8-11,13H2,1H3
InChIKeyFKFUQQGHMQLCMO-UHFFFAOYSA-N
XLogP3.06
TPSA54.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 6-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]-3-methyl-1,3-benzoxazol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]-3-methyl-1,3-benzoxazol-2-one?
The IUPAC name of 6-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]-3-methyl-1,3-benzoxazol-2-one (CID 67576238) is 6-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]-3-methyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]-3-methyl-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]-3-methyl-1,3-benzoxazol-2-one is Cn1c(=O)oc2cc(CN3CCN(c4nsc5ccccc45)CC3)ccc21.
What is the InChIKey of 6-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]-3-methyl-1,3-benzoxazol-2-one?
The InChIKey is FKFUQQGHMQLCMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O2S/c1-22-16-7-6-14(12-17(16)26-20(22)25)13-23-8-10-24(11-9-23)19-15-4-2-3-5-18(15)27-21-19/h2-7,12H,8-11,13H2,1H3.
What are the key properties of 6-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]-3-methyl-1,3-benzoxazol-2-one?
6-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]-3-methyl-1,3-benzoxazol-2-one has a molecular weight of 380.47 g/mol, XLogP of 3.06, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]-3-methyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 67576238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).