3-[2-[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]oxazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]ethyl]-4H-1,2,4-thiadiazol-5-one

C24H25ClN6O5S3 — CID 136641850

About 3-[2-[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]oxazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]ethyl]-4H-1,2,4-thiadiazol-5-one

3-[2-[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]oxazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]ethyl]-4H-1,2,4-thiadiazol-5-one (PubChem CID 136641850) has the molecular formula C24H25ClN6O5S3 and a molecular weight of 609.16 g/mol. Its IUPAC name is 3-[2-[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]oxazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]ethyl]-4H-1,2,4-thiadiazol-5-one.

Molecular Properties

• Compound Name: 3-[2-[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]oxazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]ethyl]-4H-1,2,4-thiadiazol-5-one
• PubChem CID: 136641850
• Molecular Formula: C24H25ClN6O5S3
• Molecular Weight: 609.16 g/mol
• Exact Mass: 608.07
• IUPAC Name: 3-[2-[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]oxazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]ethyl]-4H-1,2,4-thiadiazol-5-one
• SMILES: CC1Cc2nc(C(=O)N3CCN(S(=O)(=O)c4cc5ccc(Cl)cc5s4)CC3CCc3nsc(=O)[nH]3)oc2CN1
• InChI: InChI=1S/C24H25ClN6O5S3/c1-13-8-17-18(11-26-13)36-22(27-17)23(32)31-7-6-30(12-16(31)4-5-20-28-24(33)38-29-20)39(34,35)21-9-14-2-3-15(25)10-19(14)37-21/h2-3,9-10,13,16,26H,4-8,11-12H2,1H3,(H,28,29,33)
• InChIKey: PHNBLTYPEUBOAE-UHFFFAOYSA-N
• XLogP: 2.87
• TPSA: 141.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.16
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]oxazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]ethyl]-4H-1,2,4-thiadiazol-5-one?

The IUPAC name of 3-[2-[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]oxazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]ethyl]-4H-1,2,4-thiadiazol-5-one (CID 136641850) is 3-[2-[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]oxazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]ethyl]-4H-1,2,4-thiadiazol-5-one.

What is the SMILES notation for 3-[2-[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]oxazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]ethyl]-4H-1,2,4-thiadiazol-5-one?

The canonical SMILES for 3-[2-[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]oxazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]ethyl]-4H-1,2,4-thiadiazol-5-one is CC1Cc2nc(C(=O)N3CCN(S(=O)(=O)c4cc5ccc(Cl)cc5s4)CC3CCc3nsc(=O)[nH]3)oc2CN1.

What is the InChIKey of 3-[2-[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]oxazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]ethyl]-4H-1,2,4-thiadiazol-5-one?

The InChIKey is PHNBLTYPEUBOAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN6O5S3/c1-13-8-17-18(11-26-13)36-22(27-17)23(32)31-7-6-30(12-16(31)4-5-20-28-24(33)38-29-20)39(34,35)21-9-14-2-3-15(25)10-19(14)37-21/h2-3,9-10,13,16,26H,4-8,11-12H2,1H3,(H,28,29,33).

What are the key properties of 3-[2-[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]oxazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]ethyl]-4H-1,2,4-thiadiazol-5-one?

3-[2-[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]oxazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]ethyl]-4H-1,2,4-thiadiazol-5-one has a molecular weight of 609.16 g/mol, XLogP of 2.87, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]oxazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]ethyl]-4H-1,2,4-thiadiazol-5-one is sourced from PubChem (CID 136641850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).