3-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-(2-methyl-3-nitrophenyl)propanamide

C22H25N5O3S — CID 112810324

IUPAC3-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-(2-methyl-3-nitrophenyl)propanamide
SMILESCc1c(NC(=O)CCN2CCN(Cc3nc4ccccc4s3)CC2)cccc1[N+](=O)[O-]
InChIInChI=1S/C22H25N5O3S/c1-16-17(6-4-7-19(16)27(29)30)23-21(28)9-10-25-11-13-26(14-12-25)15-22-24-18-5-2-3-8-20(18)31-22/h2-8H,9-15H2,1H3,(H,23,28)
InChIKeyLCNAVHBOLHQERM-UHFFFAOYSA-N
MW439.54 g/mol
LogP3.66
Rot. Bonds7

About 3-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-(2-methyl-3-nitrophenyl)propanamide

3-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-(2-methyl-3-nitrophenyl)propanamide (PubChem CID 112810324) has the molecular formula C22H25N5O3S and a molecular weight of 439.54 g/mol. Its IUPAC name is 3-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-(2-methyl-3-nitrophenyl)propanamide.

Molecular Properties

Compound Name3-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-(2-methyl-3-nitrophenyl)propanamide
PubChem CID112810324
Molecular FormulaC22H25N5O3S
Molecular Weight439.54 g/mol
Exact Mass439.17
IUPAC Name3-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-(2-methyl-3-nitrophenyl)propanamide
SMILESCc1c(NC(=O)CCN2CCN(Cc3nc4ccccc4s3)CC2)cccc1[N+](=O)[O-]
InChIInChI=1S/C22H25N5O3S/c1-16-17(6-4-7-19(16)27(29)30)23-21(28)9-10-25-11-13-26(14-12-25)15-22-24-18-5-2-3-8-20(18)31-22/h2-8H,9-15H2,1H3,(H,23,28)
InChIKeyLCNAVHBOLHQERM-UHFFFAOYSA-N
XLogP3.66
TPSA91.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-(2-methyl-4-nitrophenyl)propanamide
CID 112810322
3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N-(2-methyl-3-nitrophenyl)propanamide
CID 46518150
3-[4-(2-fluorophenyl)piperazin-1-yl]-N-(2-methyl-3-nitrophenyl)propanamide
CID 33402077
N-(2-methyl-3-nitrophenyl)-3-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]propanamide
CID 46564093
N-(2-acetylphenyl)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]acetamide
CID 9391097
3-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-N-(2-methyl-3-nitrophenyl)propanamide
CID 38752016
3-(4-benzylpiperazin-1-yl)-N-(2-nitrophenyl)propanamide
CID 14762588
3-(2,5-dioxopyrrolidin-1-yl)-N-(2-methyl-3-nitrophenyl)propanamide
CID 29354387
N-(2-methyl-3-nitrophenyl)-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide
CID 18097679
3-(1,3-benzothiazol-2-yl)-N-(2,3-dimethylphenyl)propanamide
CID 7964922
3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N-(2-nitrophenyl)propanamide
CID 46518147
3-[3-(methylamino)piperidin-1-yl]-N-(2-methyl-3-nitrophenyl)propanamide;hydrochloride
CID 119919127

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-(2-methyl-3-nitrophenyl)propanamide?
The IUPAC name of 3-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-(2-methyl-3-nitrophenyl)propanamide (CID 112810324) is 3-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-(2-methyl-3-nitrophenyl)propanamide.
What is the SMILES notation for 3-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-(2-methyl-3-nitrophenyl)propanamide?
The canonical SMILES for 3-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-(2-methyl-3-nitrophenyl)propanamide is Cc1c(NC(=O)CCN2CCN(Cc3nc4ccccc4s3)CC2)cccc1[N+](=O)[O-].
What is the InChIKey of 3-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-(2-methyl-3-nitrophenyl)propanamide?
The InChIKey is LCNAVHBOLHQERM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O3S/c1-16-17(6-4-7-19(16)27(29)30)23-21(28)9-10-25-11-13-26(14-12-25)15-22-24-18-5-2-3-8-20(18)31-22/h2-8H,9-15H2,1H3,(H,23,28).
What are the key properties of 3-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-(2-methyl-3-nitrophenyl)propanamide?
3-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-(2-methyl-3-nitrophenyl)propanamide has a molecular weight of 439.54 g/mol, XLogP of 3.66, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-(2-methyl-3-nitrophenyl)propanamide is sourced from PubChem (CID 112810324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).