3-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)propanamide

C23H28N4O3S — CID 162671225

IUPAC3-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)propanamide
SMILESCOc1ccc(CN2CCN(CCC(=O)Nc3ccc4c(c3)sc(=O)n4C)CC2)cc1
InChIInChI=1S/C23H28N4O3S/c1-25-20-8-5-18(15-21(20)31-23(25)29)24-22(28)9-10-26-11-13-27(14-12-26)16-17-3-6-19(30-2)7-4-17/h3-8,15H,9-14,16H2,1-2H3,(H,24,28)
InChIKeyLUHRISMSSXDNOC-UHFFFAOYSA-N
MW440.57 g/mol
LogP2.76
Rot. Bonds7

About 3-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)propanamide

3-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)propanamide (PubChem CID 162671225) has the molecular formula C23H28N4O3S and a molecular weight of 440.57 g/mol. Its IUPAC name is 3-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)propanamide.

Molecular Properties

Compound Name3-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)propanamide
PubChem CID162671225
Molecular FormulaC23H28N4O3S
Molecular Weight440.57 g/mol
Exact Mass440.19
IUPAC Name3-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)propanamide
SMILESCOc1ccc(CN2CCN(CCC(=O)Nc3ccc4c(c3)sc(=O)n4C)CC2)cc1
InChIInChI=1S/C23H28N4O3S/c1-25-20-8-5-18(15-21(20)31-23(25)29)24-22(28)9-10-26-11-13-27(14-12-26)16-17-3-6-19(30-2)7-4-17/h3-8,15H,9-14,16H2,1-2H3,(H,24,28)
InChIKeyLUHRISMSSXDNOC-UHFFFAOYSA-N
XLogP2.76
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.57
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)propanamide?
The IUPAC name of 3-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)propanamide (CID 162671225) is 3-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)propanamide.
What is the SMILES notation for 3-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)propanamide?
The canonical SMILES for 3-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)propanamide is COc1ccc(CN2CCN(CCC(=O)Nc3ccc4c(c3)sc(=O)n4C)CC2)cc1.
What is the InChIKey of 3-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)propanamide?
The InChIKey is LUHRISMSSXDNOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O3S/c1-25-20-8-5-18(15-21(20)31-23(25)29)24-22(28)9-10-26-11-13-27(14-12-26)16-17-3-6-19(30-2)7-4-17/h3-8,15H,9-14,16H2,1-2H3,(H,24,28).
What are the key properties of 3-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)propanamide?
3-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)propanamide has a molecular weight of 440.57 g/mol, XLogP of 2.76, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)propanamide is sourced from PubChem (CID 162671225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).