2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(5-chloro-2-fluorophenyl)acetamide

C18H17ClFN3OS — CID 9048691

IUPAC2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(5-chloro-2-fluorophenyl)acetamide
SMILESC[C@H](c1nc2ccccc2s1)N(C)CC(=O)Nc1cc(Cl)ccc1F
InChIInChI=1S/C18H17ClFN3OS/c1-11(18-22-14-5-3-4-6-16(14)25-18)23(2)10-17(24)21-15-9-12(19)7-8-13(15)20/h3-9,11H,10H2,1-2H3,(H,21,24)/t11-/m1/s1
InChIKeySIXQPPVNTVHWHQ-LLVKDONJSA-N
MW377.87 g/mol
LogP4.72
Rot. Bonds5

About 2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(5-chloro-2-fluorophenyl)acetamide

2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(5-chloro-2-fluorophenyl)acetamide (PubChem CID 9048691) has the molecular formula C18H17ClFN3OS and a molecular weight of 377.87 g/mol. Its IUPAC name is 2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(5-chloro-2-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(5-chloro-2-fluorophenyl)acetamide
PubChem CID9048691
Molecular FormulaC18H17ClFN3OS
Molecular Weight377.87 g/mol
Exact Mass377.08
IUPAC Name2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(5-chloro-2-fluorophenyl)acetamide
SMILESC[C@H](c1nc2ccccc2s1)N(C)CC(=O)Nc1cc(Cl)ccc1F
InChIInChI=1S/C18H17ClFN3OS/c1-11(18-22-14-5-3-4-6-16(14)25-18)23(2)10-17(24)21-15-9-12(19)7-8-13(15)20/h3-9,11H,10H2,1-2H3,(H,21,24)/t11-/m1/s1
InChIKeySIXQPPVNTVHWHQ-LLVKDONJSA-N
XLogP4.72
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.87
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(5-chloro-2-methoxyphenyl)acetamide
CID 9047764
2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(3-chlorophenyl)acetamide
CID 9047334
2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]acetamide
CID 41259021
2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-pentan-3-ylacetamide
CID 9047967
2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(4-propan-2-ylphenyl)acetamide
CID 9047383
N-(3-acetamidophenyl)-2-[1-(1,3-benzothiazol-2-yl)ethyl-methylamino]acetamide
CID 17432999
2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(3-chloro-4-methoxyphenyl)acetamide
CID 9047521
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-[2,6-di(propan-2-yl)phenyl]acetamide
CID 9047863
methyl 3-[[2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]acetyl]amino]-4-methylbenzoate
CID 9048110
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-[(1S)-1-(2,4-difluorophenyl)ethyl]acetamide
CID 9048734

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(5-chloro-2-fluorophenyl)acetamide?
The IUPAC name of 2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(5-chloro-2-fluorophenyl)acetamide (CID 9048691) is 2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(5-chloro-2-fluorophenyl)acetamide.
What is the SMILES notation for 2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(5-chloro-2-fluorophenyl)acetamide?
The canonical SMILES for 2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(5-chloro-2-fluorophenyl)acetamide is C[C@H](c1nc2ccccc2s1)N(C)CC(=O)Nc1cc(Cl)ccc1F.
What is the InChIKey of 2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(5-chloro-2-fluorophenyl)acetamide?
The InChIKey is SIXQPPVNTVHWHQ-LLVKDONJSA-N. The full InChI is InChI=1S/C18H17ClFN3OS/c1-11(18-22-14-5-3-4-6-16(14)25-18)23(2)10-17(24)21-15-9-12(19)7-8-13(15)20/h3-9,11H,10H2,1-2H3,(H,21,24)/t11-/m1/s1.
What are the key properties of 2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(5-chloro-2-fluorophenyl)acetamide?
2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(5-chloro-2-fluorophenyl)acetamide has a molecular weight of 377.87 g/mol, XLogP of 4.72, 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-(5-chloro-2-fluorophenyl)acetamide is sourced from PubChem (CID 9048691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).