3-(1,3-benzothiazol-2-yl)-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]propanamide

C22H26N4OS — CID 43004526

IUPAC3-(1,3-benzothiazol-2-yl)-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]propanamide
SMILESCc1cc(N2CCN(C)CC2)ccc1NC(=O)CCc1nc2ccccc2s1
InChIInChI=1S/C22H26N4OS/c1-16-15-17(26-13-11-25(2)12-14-26)7-8-18(16)23-21(27)9-10-22-24-19-5-3-4-6-20(19)28-22/h3-8,15H,9-14H2,1-2H3,(H,23,27)
InChIKeyNJAKZJLXUIBKIH-UHFFFAOYSA-N
MW394.54 g/mol
LogP3.93
Rot. Bonds5

About 3-(1,3-benzothiazol-2-yl)-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]propanamide

3-(1,3-benzothiazol-2-yl)-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]propanamide (PubChem CID 43004526) has the molecular formula C22H26N4OS and a molecular weight of 394.54 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]propanamide.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]propanamide
PubChem CID43004526
Molecular FormulaC22H26N4OS
Molecular Weight394.54 g/mol
Exact Mass394.18
IUPAC Name3-(1,3-benzothiazol-2-yl)-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]propanamide
SMILESCc1cc(N2CCN(C)CC2)ccc1NC(=O)CCc1nc2ccccc2s1
InChIInChI=1S/C22H26N4OS/c1-16-15-17(26-13-11-25(2)12-14-26)7-8-18(16)23-21(27)9-10-22-24-19-5-3-4-6-20(19)28-22/h3-8,15H,9-14H2,1-2H3,(H,23,27)
InChIKeyNJAKZJLXUIBKIH-UHFFFAOYSA-N
XLogP3.93
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.54
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]propanamide
CID 18132576
3-(1,3-benzothiazol-2-yl)-N-(2,3-dimethylphenyl)propanamide
CID 7964922
5-(1,3-benzothiazol-2-yl)-N-(2-methylphenyl)pentanamide
CID 9039379
3-(1,3-benzothiazol-2-yl)-N-(1-methylpyrazol-3-yl)propanamide
CID 27161964
3-(1,3-benzothiazol-2-yl)-N-(2-fluoro-5-methylphenyl)propanamide
CID 17493962
4-(5-chlorothiophen-2-yl)-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-4-oxobutanamide
CID 4827584
2-(2-fluorophenyl)-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]acetamide
CID 8025203
3-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-(2-methyl-4-nitrophenyl)propanamide
CID 112810322
2-[4-[5-(1,3-benzothiazol-2-yl)pentanoylamino]-3-methylphenoxy]acetic acid
CID 119231471
3-(1,3-benzothiazol-2-yl)-N-(6-methyl-2-pyridinyl)propanamide
CID 18107216
2-(2-chlorophenoxy)-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]acetamide
CID 31288745
N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]benzamide
CID 18158969

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]propanamide?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]propanamide (CID 43004526) is 3-(1,3-benzothiazol-2-yl)-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]propanamide.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]propanamide?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]propanamide is Cc1cc(N2CCN(C)CC2)ccc1NC(=O)CCc1nc2ccccc2s1.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]propanamide?
The InChIKey is NJAKZJLXUIBKIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4OS/c1-16-15-17(26-13-11-25(2)12-14-26)7-8-18(16)23-21(27)9-10-22-24-19-5-3-4-6-20(19)28-22/h3-8,15H,9-14H2,1-2H3,(H,23,27).
What are the key properties of 3-(1,3-benzothiazol-2-yl)-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]propanamide?
3-(1,3-benzothiazol-2-yl)-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]propanamide has a molecular weight of 394.54 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]propanamide is sourced from PubChem (CID 43004526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).