2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone

C21H25N5OS — CID 8805035

IUPAC2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
SMILESC[C@@H](c1nc2ccccc2s1)N(C)CC(=O)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C21H25N5OS/c1-16(21-23-17-7-3-4-8-18(17)28-21)24(2)15-20(27)26-13-11-25(12-14-26)19-9-5-6-10-22-19/h3-10,16H,11-15H2,1-2H3/t16-/m0/s1
InChIKeyWIBZDLXUNDNPBR-INIZCTEOSA-N
MW395.53 g/mol
LogP3.03
Rot. Bonds5

About 2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone

2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone (PubChem CID 8805035) has the molecular formula C21H25N5OS and a molecular weight of 395.53 g/mol. Its IUPAC name is 2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
PubChem CID8805035
Molecular FormulaC21H25N5OS
Molecular Weight395.53 g/mol
Exact Mass395.18
IUPAC Name2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
SMILESC[C@@H](c1nc2ccccc2s1)N(C)CC(=O)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C21H25N5OS/c1-16(21-23-17-7-3-4-8-18(17)28-21)24(2)15-20(27)26-13-11-25(12-14-26)19-9-5-6-10-22-19/h3-10,16H,11-15H2,1-2H3/t16-/m0/s1
InChIKeyWIBZDLXUNDNPBR-INIZCTEOSA-N
XLogP3.03
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-1-morpholin-4-ylethanone
CID 9047276
2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]-methylamino]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 51934519
N-[1-(1,3-benzothiazol-2-ylamino)-1-oxopropan-2-yl]-4-pyridin-2-ylpiperazine-1-carboxamide
CID 53369623
1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 18714915
2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(cyclopentylcarbamoyl)acetamide
CID 9048067
2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 8653046
(E)-3-(1,3-benzothiazol-2-yl)-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one
CID 7478667
2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-pentan-3-ylacetamide
CID 9047967
2-(4-bromo-N-methylanilino)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 141220319
1,2-bis(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 2813993
N,4-dimethyl-N-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 2953239
N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-pyrrolidin-1-ylpyridine-3-carboxamide
CID 17441541

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone (CID 8805035) is 2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone is C[C@@H](c1nc2ccccc2s1)N(C)CC(=O)N1CCN(c2ccccn2)CC1.
What is the InChIKey of 2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone?
The InChIKey is WIBZDLXUNDNPBR-INIZCTEOSA-N. The full InChI is InChI=1S/C21H25N5OS/c1-16(21-23-17-7-3-4-8-18(17)28-21)24(2)15-20(27)26-13-11-25(12-14-26)19-9-5-6-10-22-19/h3-10,16H,11-15H2,1-2H3/t16-/m0/s1.
What are the key properties of 2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone?
2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone has a molecular weight of 395.53 g/mol, XLogP of 3.03, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone is sourced from PubChem (CID 8805035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).