[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-2-yl]-[4-(4-propan-2-yl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone

C24H29ClN4O3S3 — CID 43981629

About [1-(5-chlorothiophen-2-yl)sulfonylpiperidin-2-yl]-[4-(4-propan-2-yl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone

[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-2-yl]-[4-(4-propan-2-yl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone (PubChem CID 43981629) has the molecular formula C24H29ClN4O3S3 and a molecular weight of 553.18 g/mol. Its IUPAC name is [1-(5-chlorothiophen-2-yl)sulfonylpiperidin-2-yl]-[4-(4-propan-2-yl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [1-(5-chlorothiophen-2-yl)sulfonylpiperidin-2-yl]-[4-(4-propan-2-yl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
• PubChem CID: 43981629
• Molecular Formula: C24H29ClN4O3S3
• Molecular Weight: 553.18 g/mol
• Exact Mass: 552.11
• IUPAC Name: [1-(5-chlorothiophen-2-yl)sulfonylpiperidin-2-yl]-[4-(4-propan-2-yl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
• SMILES: CC(C)c1cccc2sc(N3CCN(C(=O)C4CCCCN4S(=O)(=O)c4ccc(Cl)s4)CC3)nc12
• InChI: InChI=1S/C24H29ClN4O3S3/c1-16(2)17-6-5-8-19-22(17)26-24(33-19)28-14-12-27(13-15-28)23(30)18-7-3-4-11-29(18)35(31,32)21-10-9-20(25)34-21/h5-6,8-10,16,18H,3-4,7,11-15H2,1-2H3
• InChIKey: RLTQMRNGWAOIBF-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 73.82 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.18
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [1-(5-chlorothiophen-2-yl)sulfonylpiperidin-2-yl]-[4-(4-propan-2-yl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone?

The IUPAC name of [1-(5-chlorothiophen-2-yl)sulfonylpiperidin-2-yl]-[4-(4-propan-2-yl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone (CID 43981629) is [1-(5-chlorothiophen-2-yl)sulfonylpiperidin-2-yl]-[4-(4-propan-2-yl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone.

What is the SMILES notation for [1-(5-chlorothiophen-2-yl)sulfonylpiperidin-2-yl]-[4-(4-propan-2-yl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone?

The canonical SMILES for [1-(5-chlorothiophen-2-yl)sulfonylpiperidin-2-yl]-[4-(4-propan-2-yl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone is CC(C)c1cccc2sc(N3CCN(C(=O)C4CCCCN4S(=O)(=O)c4ccc(Cl)s4)CC3)nc12.

What is the InChIKey of [1-(5-chlorothiophen-2-yl)sulfonylpiperidin-2-yl]-[4-(4-propan-2-yl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone?

The InChIKey is RLTQMRNGWAOIBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN4O3S3/c1-16(2)17-6-5-8-19-22(17)26-24(33-19)28-14-12-27(13-15-28)23(30)18-7-3-4-11-29(18)35(31,32)21-10-9-20(25)34-21/h5-6,8-10,16,18H,3-4,7,11-15H2,1-2H3.

What are the key properties of [1-(5-chlorothiophen-2-yl)sulfonylpiperidin-2-yl]-[4-(4-propan-2-yl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone?

[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-2-yl]-[4-(4-propan-2-yl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone has a molecular weight of 553.18 g/mol, XLogP of 5.03, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(5-chlorothiophen-2-yl)sulfonylpiperidin-2-yl]-[4-(4-propan-2-yl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 43981629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).