2-[(4-chloro-1,3-benzothiazol-2-yl)-methylamino]-N-[(1R)-1-phenylethyl]acetamide

C18H18ClN3OS — CID 95985269

IUPAC2-[(4-chloro-1,3-benzothiazol-2-yl)-methylamino]-N-[(1R)-1-phenylethyl]acetamide
SMILESC[C@@H](NC(=O)CN(C)c1nc2c(Cl)cccc2s1)c1ccccc1
InChIInChI=1S/C18H18ClN3OS/c1-12(13-7-4-3-5-8-13)20-16(23)11-22(2)18-21-17-14(19)9-6-10-15(17)24-18/h3-10,12H,11H2,1-2H3,(H,20,23)/t12-/m1/s1
InChIKeyKNSFPEYQCUGTIR-GFCCVEGCSA-N
MW359.88 g/mol
LogP4.26
Rot. Bonds5

About 2-[(4-chloro-1,3-benzothiazol-2-yl)-methylamino]-N-[(1R)-1-phenylethyl]acetamide

2-[(4-chloro-1,3-benzothiazol-2-yl)-methylamino]-N-[(1R)-1-phenylethyl]acetamide (PubChem CID 95985269) has the molecular formula C18H18ClN3OS and a molecular weight of 359.88 g/mol. Its IUPAC name is 2-[(4-chloro-1,3-benzothiazol-2-yl)-methylamino]-N-[(1R)-1-phenylethyl]acetamide.

Molecular Properties

Compound Name2-[(4-chloro-1,3-benzothiazol-2-yl)-methylamino]-N-[(1R)-1-phenylethyl]acetamide
PubChem CID95985269
Molecular FormulaC18H18ClN3OS
Molecular Weight359.88 g/mol
Exact Mass359.09
IUPAC Name2-[(4-chloro-1,3-benzothiazol-2-yl)-methylamino]-N-[(1R)-1-phenylethyl]acetamide
SMILESC[C@@H](NC(=O)CN(C)c1nc2c(Cl)cccc2s1)c1ccccc1
InChIInChI=1S/C18H18ClN3OS/c1-12(13-7-4-3-5-8-13)20-16(23)11-22(2)18-21-17-14(19)9-6-10-15(17)24-18/h3-10,12H,11H2,1-2H3,(H,20,23)/t12-/m1/s1
InChIKeyKNSFPEYQCUGTIR-GFCCVEGCSA-N
XLogP4.26
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.88
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[methyl-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]-N-(1-phenylethyl)acetamide
CID 71790428
2-[(4-chloro-1,3-benzothiazol-2-yl)-methylamino]-N-(2-ethylphenyl)acetamide
CID 71790394
2-[(4-chloro-1,3-benzothiazol-2-yl)-methylamino]-N-(2,2,2-trifluoroethyl)acetamide
CID 71790414
N-[(2-chlorophenyl)methyl]-2-[(4-fluoro-1,3-benzothiazol-2-yl)-methylamino]acetamide
CID 90605775
2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-[1-(3-chlorophenyl)ethyl]acetamide
CID 18088614
2-[(4-methoxy-1,3-benzothiazol-2-yl)-methylamino]-N-(3-methylbutyl)acetamide
CID 90605563
2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-[(1S)-1-(2-chlorophenyl)ethyl]acetamide
CID 9048566
2-(2,6-dichloroanilino)-N-(1-phenylethyl)acetamide
CID 108997357
N-(3,4-dichlorophenyl)-2-[methyl-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]amino]acetamide
CID 9198212
2-(N-acetyl-2,3-dichloroanilino)-N-(1-phenylethyl)acetamide
CID 113180102
2-[(5-chlorothiophen-2-yl)methyl-methylamino]-N-[(1S)-1-phenylethyl]acetamide
CID 9294268
2-[(4-fluoro-1,3-benzothiazol-2-yl)-methylamino]-N-(2-phenylethyl)acetamide
CID 90605786

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-1,3-benzothiazol-2-yl)-methylamino]-N-[(1R)-1-phenylethyl]acetamide?
The IUPAC name of 2-[(4-chloro-1,3-benzothiazol-2-yl)-methylamino]-N-[(1R)-1-phenylethyl]acetamide (CID 95985269) is 2-[(4-chloro-1,3-benzothiazol-2-yl)-methylamino]-N-[(1R)-1-phenylethyl]acetamide.
What is the SMILES notation for 2-[(4-chloro-1,3-benzothiazol-2-yl)-methylamino]-N-[(1R)-1-phenylethyl]acetamide?
The canonical SMILES for 2-[(4-chloro-1,3-benzothiazol-2-yl)-methylamino]-N-[(1R)-1-phenylethyl]acetamide is C[C@@H](NC(=O)CN(C)c1nc2c(Cl)cccc2s1)c1ccccc1.
What is the InChIKey of 2-[(4-chloro-1,3-benzothiazol-2-yl)-methylamino]-N-[(1R)-1-phenylethyl]acetamide?
The InChIKey is KNSFPEYQCUGTIR-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H18ClN3OS/c1-12(13-7-4-3-5-8-13)20-16(23)11-22(2)18-21-17-14(19)9-6-10-15(17)24-18/h3-10,12H,11H2,1-2H3,(H,20,23)/t12-/m1/s1.
What are the key properties of 2-[(4-chloro-1,3-benzothiazol-2-yl)-methylamino]-N-[(1R)-1-phenylethyl]acetamide?
2-[(4-chloro-1,3-benzothiazol-2-yl)-methylamino]-N-[(1R)-1-phenylethyl]acetamide has a molecular weight of 359.88 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-1,3-benzothiazol-2-yl)-methylamino]-N-[(1R)-1-phenylethyl]acetamide is sourced from PubChem (CID 95985269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).