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

C18H16ClN5O2S2 — CID 38745341

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

5-[4-[2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]acetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile (PubChem CID 38745341) has the molecular formula C18H16ClN5O2S2 and a molecular weight of 433.95 g/mol. Its IUPAC name is 5-[4-[2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]acetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile.

Molecular Properties

• Compound Name: 5-[4-[2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]acetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile
• PubChem CID: 38745341
• Molecular Formula: C18H16ClN5O2S2
• Molecular Weight: 433.95 g/mol
• Exact Mass: 433.04
• IUPAC Name: 5-[4-[2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]acetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile
• SMILES: Cc1nc(C#N)c(N2CCN(C(=O)CSc3nc4cc(Cl)ccc4s3)CC2)o1
• InChI: InChI=1S/C18H16ClN5O2S2/c1-11-21-14(9-20)17(26-11)24-6-4-23(5-7-24)16(25)10-27-18-22-13-8-12(19)2-3-15(13)28-18/h2-3,8H,4-7,10H2,1H3
• InChIKey: OMQZKWPIOCUMBJ-UHFFFAOYSA-N
• XLogP: 3.56
• TPSA: 86.26 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.95
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]acetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile?

The IUPAC name of 5-[4-[2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]acetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile (CID 38745341) is 5-[4-[2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]acetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile.

What is the SMILES notation for 5-[4-[2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]acetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile?

The canonical SMILES for 5-[4-[2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]acetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile is Cc1nc(C#N)c(N2CCN(C(=O)CSc3nc4cc(Cl)ccc4s3)CC2)o1.

What is the InChIKey of 5-[4-[2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]acetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile?

The InChIKey is OMQZKWPIOCUMBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN5O2S2/c1-11-21-14(9-20)17(26-11)24-6-4-23(5-7-24)16(25)10-27-18-22-13-8-12(19)2-3-15(13)28-18/h2-3,8H,4-7,10H2,1H3.

What are the key properties of 5-[4-[2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]acetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile?

5-[4-[2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]acetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile has a molecular weight of 433.95 g/mol, XLogP of 3.56, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]acetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 38745341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).