N-[2-(1,2-benzothiazol-3-yl)ethyl]-2-(4-methylpiperazin-1-yl)benzamide

C21H24N4OS — CID 167821763

IUPACN-[2-(1,2-benzothiazol-3-yl)ethyl]-2-(4-methylpiperazin-1-yl)benzamide
SMILESCN1CCN(c2ccccc2C(=O)NCCc2nsc3ccccc23)CC1
InChIInChI=1S/C21H24N4OS/c1-24-12-14-25(15-13-24)19-8-4-2-7-17(19)21(26)22-11-10-18-16-6-3-5-9-20(16)27-23-18/h2-9H,10-15H2,1H3,(H,22,26)
InChIKeyTTWDXYKQRVAHJP-UHFFFAOYSA-N
MW380.52 g/mol
LogP3.02
Rot. Bonds5

About N-[2-(1,2-benzothiazol-3-yl)ethyl]-2-(4-methylpiperazin-1-yl)benzamide

N-[2-(1,2-benzothiazol-3-yl)ethyl]-2-(4-methylpiperazin-1-yl)benzamide (PubChem CID 167821763) has the molecular formula C21H24N4OS and a molecular weight of 380.52 g/mol. Its IUPAC name is N-[2-(1,2-benzothiazol-3-yl)ethyl]-2-(4-methylpiperazin-1-yl)benzamide.

Molecular Properties

Compound NameN-[2-(1,2-benzothiazol-3-yl)ethyl]-2-(4-methylpiperazin-1-yl)benzamide
PubChem CID167821763
Molecular FormulaC21H24N4OS
Molecular Weight380.52 g/mol
Exact Mass380.17
IUPAC NameN-[2-(1,2-benzothiazol-3-yl)ethyl]-2-(4-methylpiperazin-1-yl)benzamide
SMILESCN1CCN(c2ccccc2C(=O)NCCc2nsc3ccccc23)CC1
InChIInChI=1S/C21H24N4OS/c1-24-12-14-25(15-13-24)19-8-4-2-7-17(19)21(26)22-11-10-18-16-6-3-5-9-20(16)27-23-18/h2-9H,10-15H2,1H3,(H,22,26)
InChIKeyTTWDXYKQRVAHJP-UHFFFAOYSA-N
XLogP3.02
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.52
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1,2-benzothiazol-3-yl)ethyl]-2-(4-methylpiperazin-1-yl)benzamide?
The IUPAC name of N-[2-(1,2-benzothiazol-3-yl)ethyl]-2-(4-methylpiperazin-1-yl)benzamide (CID 167821763) is N-[2-(1,2-benzothiazol-3-yl)ethyl]-2-(4-methylpiperazin-1-yl)benzamide.
What is the SMILES notation for N-[2-(1,2-benzothiazol-3-yl)ethyl]-2-(4-methylpiperazin-1-yl)benzamide?
The canonical SMILES for N-[2-(1,2-benzothiazol-3-yl)ethyl]-2-(4-methylpiperazin-1-yl)benzamide is CN1CCN(c2ccccc2C(=O)NCCc2nsc3ccccc23)CC1.
What is the InChIKey of N-[2-(1,2-benzothiazol-3-yl)ethyl]-2-(4-methylpiperazin-1-yl)benzamide?
The InChIKey is TTWDXYKQRVAHJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4OS/c1-24-12-14-25(15-13-24)19-8-4-2-7-17(19)21(26)22-11-10-18-16-6-3-5-9-20(16)27-23-18/h2-9H,10-15H2,1H3,(H,22,26).
What are the key properties of N-[2-(1,2-benzothiazol-3-yl)ethyl]-2-(4-methylpiperazin-1-yl)benzamide?
N-[2-(1,2-benzothiazol-3-yl)ethyl]-2-(4-methylpiperazin-1-yl)benzamide has a molecular weight of 380.52 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,2-benzothiazol-3-yl)ethyl]-2-(4-methylpiperazin-1-yl)benzamide is sourced from PubChem (CID 167821763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).