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

C23H28N4O4S — CID 134135687

IUPACN-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]acetamide
SMILESCOc1ccc(CN2CCN(CC(=O)Nc3nc4cc(OC)c(OC)cc4s3)CC2)cc1
InChIInChI=1S/C23H28N4O4S/c1-29-17-6-4-16(5-7-17)14-26-8-10-27(11-9-26)15-22(28)25-23-24-18-12-19(30-2)20(31-3)13-21(18)32-23/h4-7,12-13H,8-11,14-15H2,1-3H3,(H,24,25,28)
InChIKeyJMUYBQRSBSMEPH-UHFFFAOYSA-N
MW456.57 g/mol
LogP3.08
Rot. Bonds8

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

N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]acetamide (PubChem CID 134135687) has the molecular formula C23H28N4O4S and a molecular weight of 456.57 g/mol. Its IUPAC name is N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]acetamide
PubChem CID134135687
Molecular FormulaC23H28N4O4S
Molecular Weight456.57 g/mol
Exact Mass456.18
IUPAC NameN-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]acetamide
SMILESCOc1ccc(CN2CCN(CC(=O)Nc3nc4cc(OC)c(OC)cc4s3)CC2)cc1
InChIInChI=1S/C23H28N4O4S/c1-29-17-6-4-16(5-7-17)14-26-8-10-27(11-9-26)15-22(28)25-23-24-18-12-19(30-2)20(31-3)13-21(18)32-23/h4-7,12-13H,8-11,14-15H2,1-3H3,(H,24,25,28)
InChIKeyJMUYBQRSBSMEPH-UHFFFAOYSA-N
XLogP3.08
TPSA76.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.57
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]acetamide?
The IUPAC name of N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]acetamide (CID 134135687) is N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]acetamide.
What is the SMILES notation for N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]acetamide?
The canonical SMILES for N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]acetamide is COc1ccc(CN2CCN(CC(=O)Nc3nc4cc(OC)c(OC)cc4s3)CC2)cc1.
What is the InChIKey of N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]acetamide?
The InChIKey is JMUYBQRSBSMEPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O4S/c1-29-17-6-4-16(5-7-17)14-26-8-10-27(11-9-26)15-22(28)25-23-24-18-12-19(30-2)20(31-3)13-21(18)32-23/h4-7,12-13H,8-11,14-15H2,1-3H3,(H,24,25,28).
What are the key properties of N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]acetamide?
N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]acetamide has a molecular weight of 456.57 g/mol, XLogP of 3.08, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 134135687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).