2-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-N-[3-(2-methylbenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide

C29H30N4O2S2 — CID 3201387

About 2-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-N-[3-(2-methylbenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide

2-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-N-[3-(2-methylbenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide (PubChem CID 3201387) has the molecular formula C29H30N4O2S2 and a molecular weight of 530.72 g/mol. Its IUPAC name is 2-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-N-[3-(2-methylbenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-N-[3-(2-methylbenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
• PubChem CID: 3201387
• Molecular Formula: C29H30N4O2S2
• Molecular Weight: 530.72 g/mol
• Exact Mass: 530.18
• IUPAC Name: 2-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-N-[3-(2-methylbenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
• SMILES: Cc1ccccc1C(=O)c1c(NC(=O)CN2CCN(c3nc4ccccc4s3)CC2)sc2c1CCCC2
• InChI: InChI=1S/C29H30N4O2S2/c1-19-8-2-3-9-20(19)27(35)26-21-10-4-6-12-23(21)36-28(26)31-25(34)18-32-14-16-33(17-15-32)29-30-22-11-5-7-13-24(22)37-29/h2-3,5,7-9,11,13H,4,6,10,12,14-18H2,1H3,(H,31,34)
• InChIKey: WZRRLVXIPZDPDG-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 65.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.72
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-N-[3-(2-methylbenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide?

The IUPAC name of 2-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-N-[3-(2-methylbenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide (CID 3201387) is 2-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-N-[3-(2-methylbenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide.

What is the SMILES notation for 2-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-N-[3-(2-methylbenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide?

The canonical SMILES for 2-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-N-[3-(2-methylbenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide is Cc1ccccc1C(=O)c1c(NC(=O)CN2CCN(c3nc4ccccc4s3)CC2)sc2c1CCCC2.

What is the InChIKey of 2-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-N-[3-(2-methylbenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide?

The InChIKey is WZRRLVXIPZDPDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O2S2/c1-19-8-2-3-9-20(19)27(35)26-21-10-4-6-12-23(21)36-28(26)31-25(34)18-32-14-16-33(17-15-32)29-30-22-11-5-7-13-24(22)37-29/h2-3,5,7-9,11,13H,4,6,10,12,14-18H2,1H3,(H,31,34).

What are the key properties of 2-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-N-[3-(2-methylbenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide?

2-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-N-[3-(2-methylbenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide has a molecular weight of 530.72 g/mol, XLogP of 5.54, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-N-[3-(2-methylbenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide is sourced from PubChem (CID 3201387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).