2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-[(1S)-1-(2,4-difluorophenyl)ethyl]acetamide

C20H21F2N3OS — CID 9048734

IUPAC2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-[(1S)-1-(2,4-difluorophenyl)ethyl]acetamide
SMILESC[C@H](NC(=O)CN(C)[C@@H](C)c1nc2ccccc2s1)c1ccc(F)cc1F
InChIInChI=1S/C20H21F2N3OS/c1-12(15-9-8-14(21)10-16(15)22)23-19(26)11-25(3)13(2)20-24-17-6-4-5-7-18(17)27-20/h4-10,12-13H,11H2,1-3H3,(H,23,26)/t12-,13-/m0/s1
InChIKeyGZRMIGFSXBBLOW-STQMWFEESA-N
MW389.47 g/mol
LogP4.44
Rot. Bonds6

About 2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-[(1S)-1-(2,4-difluorophenyl)ethyl]acetamide

2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-[(1S)-1-(2,4-difluorophenyl)ethyl]acetamide (PubChem CID 9048734) has the molecular formula C20H21F2N3OS and a molecular weight of 389.47 g/mol. Its IUPAC name is 2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-[(1S)-1-(2,4-difluorophenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-[(1S)-1-(2,4-difluorophenyl)ethyl]acetamide
PubChem CID9048734
Molecular FormulaC20H21F2N3OS
Molecular Weight389.47 g/mol
Exact Mass389.14
IUPAC Name2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-[(1S)-1-(2,4-difluorophenyl)ethyl]acetamide
SMILESC[C@H](NC(=O)CN(C)[C@@H](C)c1nc2ccccc2s1)c1ccc(F)cc1F
InChIInChI=1S/C20H21F2N3OS/c1-12(15-9-8-14(21)10-16(15)22)23-19(26)11-25(3)13(2)20-24-17-6-4-5-7-18(17)27-20/h4-10,12-13H,11H2,1-3H3,(H,23,26)/t12-,13-/m0/s1
InChIKeyGZRMIGFSXBBLOW-STQMWFEESA-N
XLogP4.44
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.47
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-[(1S)-1-(2,4-difluorophenyl)ethyl]acetamide 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]-N-[(1S)-1-(2-chlorophenyl)ethyl]acetamide
CID 9048566
2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-pentan-3-ylacetamide
CID 9047967
2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(5-chloro-2-fluorophenyl)acetamide
CID 9048691
2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(tert-butylcarbamoyl)acetamide
CID 9048082
2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(propan-2-ylcarbamoyl)acetamide
CID 9048246
2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-[2,6-di(propan-2-yl)phenyl]acetamide
CID 9047863
N-(3-acetamidophenyl)-2-[1-(1,3-benzothiazol-2-yl)ethyl-methylamino]acetamide
CID 17432999
2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(4-ethylphenyl)acetamide
CID 9047360
2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(3-methylphenyl)acetamide
CID 9047412
2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(4-propan-2-ylphenyl)acetamide
CID 9047383
2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-[(1R)-1-(2,4-difluorophenyl)ethyl]acetamide
CID 11937009
2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(3-chlorophenyl)acetamide
CID 9047334

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-[(1S)-1-(2,4-difluorophenyl)ethyl]acetamide?
The IUPAC name of 2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-[(1S)-1-(2,4-difluorophenyl)ethyl]acetamide (CID 9048734) is 2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-[(1S)-1-(2,4-difluorophenyl)ethyl]acetamide.
What is the SMILES notation for 2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-[(1S)-1-(2,4-difluorophenyl)ethyl]acetamide?
The canonical SMILES for 2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-[(1S)-1-(2,4-difluorophenyl)ethyl]acetamide is C[C@H](NC(=O)CN(C)[C@@H](C)c1nc2ccccc2s1)c1ccc(F)cc1F.
What is the InChIKey of 2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-[(1S)-1-(2,4-difluorophenyl)ethyl]acetamide?
The InChIKey is GZRMIGFSXBBLOW-STQMWFEESA-N. The full InChI is InChI=1S/C20H21F2N3OS/c1-12(15-9-8-14(21)10-16(15)22)23-19(26)11-25(3)13(2)20-24-17-6-4-5-7-18(17)27-20/h4-10,12-13H,11H2,1-3H3,(H,23,26)/t12-,13-/m0/s1.
What are the key properties of 2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-[(1S)-1-(2,4-difluorophenyl)ethyl]acetamide?
2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-[(1S)-1-(2,4-difluorophenyl)ethyl]acetamide has a molecular weight of 389.47 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-[(1S)-1-(2,4-difluorophenyl)ethyl]acetamide is sourced from PubChem (CID 9048734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).