N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]acetamide

C20H21F2N3O2S — CID 18088007

IUPACN-[2-(1,3-benzothiazol-2-yl)ethyl]-2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]acetamide
SMILESCN(CC(=O)NCCc1nc2ccccc2s1)Cc1ccc(OC(F)F)cc1
InChIInChI=1S/C20H21F2N3O2S/c1-25(12-14-6-8-15(9-7-14)27-20(21)22)13-18(26)23-11-10-19-24-16-4-2-3-5-17(16)28-19/h2-9,20H,10-13H2,1H3,(H,23,26)
InChIKeyAUJIKMUFEKEJJQ-UHFFFAOYSA-N
MW405.47 g/mol
LogP3.69
Rot. Bonds9

About N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]acetamide

N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]acetamide (PubChem CID 18088007) has the molecular formula C20H21F2N3O2S and a molecular weight of 405.47 g/mol. Its IUPAC name is N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]acetamide.

Molecular Properties

Compound NameN-[2-(1,3-benzothiazol-2-yl)ethyl]-2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]acetamide
PubChem CID18088007
Molecular FormulaC20H21F2N3O2S
Molecular Weight405.47 g/mol
Exact Mass405.13
IUPAC NameN-[2-(1,3-benzothiazol-2-yl)ethyl]-2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]acetamide
SMILESCN(CC(=O)NCCc1nc2ccccc2s1)Cc1ccc(OC(F)F)cc1
InChIInChI=1S/C20H21F2N3O2S/c1-25(12-14-6-8-15(9-7-14)27-20(21)22)13-18(26)23-11-10-19-24-16-4-2-3-5-17(16)28-19/h2-9,20H,10-13H2,1H3,(H,23,26)
InChIKeyAUJIKMUFEKEJJQ-UHFFFAOYSA-N
XLogP3.69
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.47
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 8801666
2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylacetamide
CID 35881093
N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-[methyl-[(2-methylphenyl)methyl]amino]acetamide
CID 18087619
N-(1,3-benzothiazol-2-ylmethyl)-2-[4-(difluoromethoxy)phenyl]acetamide
CID 31101407
N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-[(2,4-dimethylphenyl)methyl-methylamino]acetamide
CID 18088511
N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]acetamide
CID 18087782
3-[[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl]-methylamino]propanoic acid
CID 119911233
2-[[2-[2-(1,3-benzothiazol-2-yl)ethylamino]-2-oxoethyl]-propan-2-ylamino]acetamide
CID 78818801
N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]acetamide
CID 78817255
N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-(difluoromethoxy)benzamide
CID 46823890
N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-(4-methylphenoxy)propanamide
CID 51207939
N-(cyclopropylmethyl)-2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]acetamide
CID 134038489

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]acetamide?
The IUPAC name of N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]acetamide (CID 18088007) is N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]acetamide.
What is the SMILES notation for N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]acetamide?
The canonical SMILES for N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]acetamide is CN(CC(=O)NCCc1nc2ccccc2s1)Cc1ccc(OC(F)F)cc1.
What is the InChIKey of N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]acetamide?
The InChIKey is AUJIKMUFEKEJJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2N3O2S/c1-25(12-14-6-8-15(9-7-14)27-20(21)22)13-18(26)23-11-10-19-24-16-4-2-3-5-17(16)28-19/h2-9,20H,10-13H2,1H3,(H,23,26).
What are the key properties of N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]acetamide?
N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]acetamide has a molecular weight of 405.47 g/mol, XLogP of 3.69, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]acetamide is sourced from PubChem (CID 18088007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).