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

C21H28N4O2S — CID 662484

IUPAC2-[4-(3-methoxyphenyl)piperazin-1-yl]-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
SMILESCOc1cccc(N2CCN(CC(=O)Nc3nc4c(s3)CC(C)CC4)CC2)c1
InChIInChI=1S/C21H28N4O2S/c1-15-6-7-18-19(12-15)28-21(22-18)23-20(26)14-24-8-10-25(11-9-24)16-4-3-5-17(13-16)27-2/h3-5,13,15H,6-12,14H2,1-2H3,(H,22,23,26)
InChIKeyDDJGQQSLFPBJAP-UHFFFAOYSA-N
MW400.55 g/mol
LogP3.04
Rot. Bonds5

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

2-[4-(3-methoxyphenyl)piperazin-1-yl]-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide (PubChem CID 662484) has the molecular formula C21H28N4O2S and a molecular weight of 400.55 g/mol. Its IUPAC name is 2-[4-(3-methoxyphenyl)piperazin-1-yl]-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[4-(3-methoxyphenyl)piperazin-1-yl]-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
PubChem CID662484
Molecular FormulaC21H28N4O2S
Molecular Weight400.55 g/mol
Exact Mass400.19
IUPAC Name2-[4-(3-methoxyphenyl)piperazin-1-yl]-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
SMILESCOc1cccc(N2CCN(CC(=O)Nc3nc4c(s3)CC(C)CC4)CC2)c1
InChIInChI=1S/C21H28N4O2S/c1-15-6-7-18-19(12-15)28-21(22-18)23-20(26)14-24-8-10-25(11-9-24)16-4-3-5-17(13-16)27-2/h3-5,13,15H,6-12,14H2,1-2H3,(H,22,23,26)
InChIKeyDDJGQQSLFPBJAP-UHFFFAOYSA-N
XLogP3.04
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.55
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-methoxyphenyl)piperazin-1-yl]-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide?
The IUPAC name of 2-[4-(3-methoxyphenyl)piperazin-1-yl]-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide (CID 662484) is 2-[4-(3-methoxyphenyl)piperazin-1-yl]-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide.
What is the SMILES notation for 2-[4-(3-methoxyphenyl)piperazin-1-yl]-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide?
The canonical SMILES for 2-[4-(3-methoxyphenyl)piperazin-1-yl]-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide is COc1cccc(N2CCN(CC(=O)Nc3nc4c(s3)CC(C)CC4)CC2)c1.
What is the InChIKey of 2-[4-(3-methoxyphenyl)piperazin-1-yl]-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide?
The InChIKey is DDJGQQSLFPBJAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2S/c1-15-6-7-18-19(12-15)28-21(22-18)23-20(26)14-24-8-10-25(11-9-24)16-4-3-5-17(13-16)27-2/h3-5,13,15H,6-12,14H2,1-2H3,(H,22,23,26).
What are the key properties of 2-[4-(3-methoxyphenyl)piperazin-1-yl]-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide?
2-[4-(3-methoxyphenyl)piperazin-1-yl]-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide has a molecular weight of 400.55 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-methoxyphenyl)piperazin-1-yl]-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 662484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).