2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(3-chlorophenyl)acetamide

C18H18ClN3OS — CID 9047334

IUPAC2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(3-chlorophenyl)acetamide
SMILESC[C@H](c1nc2ccccc2s1)N(C)CC(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C18H18ClN3OS/c1-12(18-21-15-8-3-4-9-16(15)24-18)22(2)11-17(23)20-14-7-5-6-13(19)10-14/h3-10,12H,11H2,1-2H3,(H,20,23)/t12-/m1/s1
InChIKeyXCROPNXBOIWLPU-GFCCVEGCSA-N
MW359.88 g/mol
LogP4.58
Rot. Bonds5

About 2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(3-chlorophenyl)acetamide

2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(3-chlorophenyl)acetamide (PubChem CID 9047334) has the molecular formula C18H18ClN3OS and a molecular weight of 359.88 g/mol. Its IUPAC name is 2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(3-chlorophenyl)acetamide.

Molecular Properties

Compound Name2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(3-chlorophenyl)acetamide
PubChem CID9047334
Molecular FormulaC18H18ClN3OS
Molecular Weight359.88 g/mol
Exact Mass359.09
IUPAC Name2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(3-chlorophenyl)acetamide
SMILESC[C@H](c1nc2ccccc2s1)N(C)CC(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C18H18ClN3OS/c1-12(18-21-15-8-3-4-9-16(15)24-18)22(2)11-17(23)20-14-7-5-6-13(19)10-14/h3-10,12H,11H2,1-2H3,(H,20,23)/t12-/m1/s1
InChIKeyXCROPNXBOIWLPU-GFCCVEGCSA-N
XLogP4.58
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 ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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-(3-methylphenyl)acetamide
CID 9047412
2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(3-bromophenyl)acetamide
CID 9047455
2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(3-ethylphenyl)acetamide
CID 9047840
2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(3-cyanophenyl)acetamide
CID 9047529
2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(5-chloro-2-fluorophenyl)acetamide
CID 9048691
2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(3-nitrophenyl)acetamide
CID 9047772
2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(3-chloro-4-methoxyphenyl)acetamide
CID 9047521
2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(4-propan-2-ylphenyl)acetamide
CID 9047383
3-[[2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]acetyl]amino]-N,N-diethylbenzamide
CID 8805097
2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(3,4-dimethoxyphenyl)acetamide
CID 9047691
2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(5-chloro-2-methoxyphenyl)acetamide
CID 9047764

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(3-chlorophenyl)acetamide?
The IUPAC name of 2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(3-chlorophenyl)acetamide (CID 9047334) is 2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(3-chlorophenyl)acetamide.
What is the SMILES notation for 2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(3-chlorophenyl)acetamide?
The canonical SMILES for 2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(3-chlorophenyl)acetamide is C[C@H](c1nc2ccccc2s1)N(C)CC(=O)Nc1cccc(Cl)c1.
What is the InChIKey of 2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(3-chlorophenyl)acetamide?
The InChIKey is XCROPNXBOIWLPU-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H18ClN3OS/c1-12(18-21-15-8-3-4-9-16(15)24-18)22(2)11-17(23)20-14-7-5-6-13(19)10-14/h3-10,12H,11H2,1-2H3,(H,20,23)/t12-/m1/s1.
What are the key properties of 2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(3-chlorophenyl)acetamide?
2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(3-chlorophenyl)acetamide has a molecular weight of 359.88 g/mol, XLogP of 4.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(3-chlorophenyl)acetamide is sourced from PubChem (CID 9047334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).