5-[4-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile

C18H17N5O2S2 — CID 38745293

IUPAC5-[4-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile
SMILESCc1nc(C#N)c(N2CCN(C(=O)CSc3nc4ccccc4s3)CC2)o1
InChIInChI=1S/C18H17N5O2S2/c1-12-20-14(10-19)17(25-12)23-8-6-22(7-9-23)16(24)11-26-18-21-13-4-2-3-5-15(13)27-18/h2-5H,6-9,11H2,1H3
InChIKeyCTKJZSWVAHULHI-UHFFFAOYSA-N
MW399.50 g/mol
LogP2.91
Rot. Bonds4

About 5-[4-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile

5-[4-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile (PubChem CID 38745293) has the molecular formula C18H17N5O2S2 and a molecular weight of 399.50 g/mol. Its IUPAC name is 5-[4-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name5-[4-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile
PubChem CID38745293
Molecular FormulaC18H17N5O2S2
Molecular Weight399.50 g/mol
Exact Mass399.08
IUPAC Name5-[4-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile
SMILESCc1nc(C#N)c(N2CCN(C(=O)CSc3nc4ccccc4s3)CC2)o1
InChIInChI=1S/C18H17N5O2S2/c1-12-20-14(10-19)17(25-12)23-8-6-22(7-9-23)16(24)11-26-18-21-13-4-2-3-5-15(13)27-18/h2-5H,6-9,11H2,1H3
InChIKeyCTKJZSWVAHULHI-UHFFFAOYSA-N
XLogP2.91
TPSA86.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 5-[4-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile 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 5-[4-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile?
The IUPAC name of 5-[4-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile (CID 38745293) is 5-[4-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 5-[4-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 5-[4-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile is Cc1nc(C#N)c(N2CCN(C(=O)CSc3nc4ccccc4s3)CC2)o1.
What is the InChIKey of 5-[4-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile?
The InChIKey is CTKJZSWVAHULHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O2S2/c1-12-20-14(10-19)17(25-12)23-8-6-22(7-9-23)16(24)11-26-18-21-13-4-2-3-5-15(13)27-18/h2-5H,6-9,11H2,1H3.
What are the key properties of 5-[4-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile?
5-[4-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile has a molecular weight of 399.50 g/mol, XLogP of 2.91, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 38745293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).