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

C22H26N4O3S — CID 162664679

IUPAC3-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)propanamide
SMILESCOc1ccc(N2CCN(CCC(=O)Nc3ccc4c(c3)sc(=O)n4C)CC2)cc1
InChIInChI=1S/C22H26N4O3S/c1-24-19-8-3-16(15-20(19)30-22(24)28)23-21(27)9-10-25-11-13-26(14-12-25)17-4-6-18(29-2)7-5-17/h3-8,15H,9-14H2,1-2H3,(H,23,27)
InChIKeyRJINJXWWBSNNHI-UHFFFAOYSA-N
MW426.54 g/mol
LogP2.76
Rot. Bonds6

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

3-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)propanamide (PubChem CID 162664679) has the molecular formula C22H26N4O3S and a molecular weight of 426.54 g/mol. Its IUPAC name is 3-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)propanamide.

Molecular Properties

Compound Name3-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)propanamide
PubChem CID162664679
Molecular FormulaC22H26N4O3S
Molecular Weight426.54 g/mol
Exact Mass426.17
IUPAC Name3-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)propanamide
SMILESCOc1ccc(N2CCN(CCC(=O)Nc3ccc4c(c3)sc(=O)n4C)CC2)cc1
InChIInChI=1S/C22H26N4O3S/c1-24-19-8-3-16(15-20(19)30-22(24)28)23-21(27)9-10-25-11-13-26(14-12-25)17-4-6-18(29-2)7-5-17/h3-8,15H,9-14H2,1-2H3,(H,23,27)
InChIKeyRJINJXWWBSNNHI-UHFFFAOYSA-N
XLogP2.76
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)propanamide?
The IUPAC name of 3-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)propanamide (CID 162664679) is 3-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)propanamide.
What is the SMILES notation for 3-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)propanamide?
The canonical SMILES for 3-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)propanamide is COc1ccc(N2CCN(CCC(=O)Nc3ccc4c(c3)sc(=O)n4C)CC2)cc1.
What is the InChIKey of 3-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)propanamide?
The InChIKey is RJINJXWWBSNNHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3S/c1-24-19-8-3-16(15-20(19)30-22(24)28)23-21(27)9-10-25-11-13-26(14-12-25)17-4-6-18(29-2)7-5-17/h3-8,15H,9-14H2,1-2H3,(H,23,27).
What are the key properties of 3-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)propanamide?
3-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)propanamide has a molecular weight of 426.54 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)propanamide is sourced from PubChem (CID 162664679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).