3-[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-1-(5,6-dimethyl-1,3,4,6-tetrahydro-[1,3]thiazolo[5,4-c]pyridazine-2-carbonyl)piperazin-2-yl]propanenitrile

C23H27ClN6O3S3 — CID 22709985

About 3-[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-1-(5,6-dimethyl-1,3,4,6-tetrahydro-[1,3]thiazolo[5,4-c]pyridazine-2-carbonyl)piperazin-2-yl]propanenitrile

3-[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-1-(5,6-dimethyl-1,3,4,6-tetrahydro-[1,3]thiazolo[5,4-c]pyridazine-2-carbonyl)piperazin-2-yl]propanenitrile (PubChem CID 22709985) has the molecular formula C23H27ClN6O3S3 and a molecular weight of 567.16 g/mol. Its IUPAC name is 3-[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-1-(5,6-dimethyl-1,3,4,6-tetrahydro-[1,3]thiazolo[5,4-c]pyridazine-2-carbonyl)piperazin-2-yl]propanenitrile.

Molecular Properties

• Compound Name: 3-[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-1-(5,6-dimethyl-1,3,4,6-tetrahydro-[1,3]thiazolo[5,4-c]pyridazine-2-carbonyl)piperazin-2-yl]propanenitrile
• PubChem CID: 22709985
• Molecular Formula: C23H27ClN6O3S3
• Molecular Weight: 567.16 g/mol
• Exact Mass: 566.10
• IUPAC Name: 3-[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-1-(5,6-dimethyl-1,3,4,6-tetrahydro-[1,3]thiazolo[5,4-c]pyridazine-2-carbonyl)piperazin-2-yl]propanenitrile
• SMILES: CC1SC2=C(CCN(C(=O)N3CCN(S(=O)(=O)c4cc5ccc(Cl)cc5s4)CC3CCC#N)N2)N1C
• InChI: InChI=1S/C23H27ClN6O3S3/c1-15-27(2)19-7-9-30(26-22(19)34-15)23(31)29-11-10-28(14-18(29)4-3-8-25)36(32,33)21-12-16-5-6-17(24)13-20(16)35-21/h5-6,12-13,15,18,26H,3-4,7,9-11,14H2,1-2H3
• InChIKey: PWKNPINJKIQWOQ-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 99.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.16
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-1-(5,6-dimethyl-1,3,4,6-tetrahydro-[1,3]thiazolo[5,4-c]pyridazine-2-carbonyl)piperazin-2-yl]propanenitrile?

The IUPAC name of 3-[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-1-(5,6-dimethyl-1,3,4,6-tetrahydro-[1,3]thiazolo[5,4-c]pyridazine-2-carbonyl)piperazin-2-yl]propanenitrile (CID 22709985) is 3-[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-1-(5,6-dimethyl-1,3,4,6-tetrahydro-[1,3]thiazolo[5,4-c]pyridazine-2-carbonyl)piperazin-2-yl]propanenitrile.

What is the SMILES notation for 3-[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-1-(5,6-dimethyl-1,3,4,6-tetrahydro-[1,3]thiazolo[5,4-c]pyridazine-2-carbonyl)piperazin-2-yl]propanenitrile?

The canonical SMILES for 3-[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-1-(5,6-dimethyl-1,3,4,6-tetrahydro-[1,3]thiazolo[5,4-c]pyridazine-2-carbonyl)piperazin-2-yl]propanenitrile is CC1SC2=C(CCN(C(=O)N3CCN(S(=O)(=O)c4cc5ccc(Cl)cc5s4)CC3CCC#N)N2)N1C.

What is the InChIKey of 3-[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-1-(5,6-dimethyl-1,3,4,6-tetrahydro-[1,3]thiazolo[5,4-c]pyridazine-2-carbonyl)piperazin-2-yl]propanenitrile?

The InChIKey is PWKNPINJKIQWOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN6O3S3/c1-15-27(2)19-7-9-30(26-22(19)34-15)23(31)29-11-10-28(14-18(29)4-3-8-25)36(32,33)21-12-16-5-6-17(24)13-20(16)35-21/h5-6,12-13,15,18,26H,3-4,7,9-11,14H2,1-2H3.

What are the key properties of 3-[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-1-(5,6-dimethyl-1,3,4,6-tetrahydro-[1,3]thiazolo[5,4-c]pyridazine-2-carbonyl)piperazin-2-yl]propanenitrile?

3-[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-1-(5,6-dimethyl-1,3,4,6-tetrahydro-[1,3]thiazolo[5,4-c]pyridazine-2-carbonyl)piperazin-2-yl]propanenitrile has a molecular weight of 567.16 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-1-(5,6-dimethyl-1,3,4,6-tetrahydro-[1,3]thiazolo[5,4-c]pyridazine-2-carbonyl)piperazin-2-yl]propanenitrile is sourced from PubChem (CID 22709985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).