2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylacetamide

C20H21F2N3O2S — CID 35881093

IUPAC2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylacetamide
SMILESCN(CC(=O)N(C)Cc1ccc(OC(F)F)cc1)Cc1nc2ccccc2s1
InChIInChI=1S/C20H21F2N3O2S/c1-24(12-18-23-16-5-3-4-6-17(16)28-18)13-19(26)25(2)11-14-7-9-15(10-8-14)27-20(21)22/h3-10,20H,11-13H2,1-2H3
InChIKeyPDFUAWCHISNALO-UHFFFAOYSA-N
MW405.47 g/mol
LogP3.99
Rot. Bonds8

About 2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylacetamide

2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylacetamide (PubChem CID 35881093) has the molecular formula C20H21F2N3O2S and a molecular weight of 405.47 g/mol. Its IUPAC name is 2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylacetamide.

Molecular Properties

Compound Name2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylacetamide
PubChem CID35881093
Molecular FormulaC20H21F2N3O2S
Molecular Weight405.47 g/mol
Exact Mass405.13
IUPAC Name2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylacetamide
SMILESCN(CC(=O)N(C)Cc1ccc(OC(F)F)cc1)Cc1nc2ccccc2s1
InChIInChI=1S/C20H21F2N3O2S/c1-24(12-18-23-16-5-3-4-6-17(16)28-18)13-19(26)25(2)11-14-7-9-15(10-8-14)27-20(21)22/h3-10,20H,11-13H2,1-2H3
InChIKeyPDFUAWCHISNALO-UHFFFAOYSA-N
XLogP3.99
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.47
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-[(4-chlorophenyl)methyl]-N-methylacetamide
CID 8802915
N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]acetamide
CID 18088007
2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-benzyl-N-propan-2-ylacetamide
CID 34758404
N-(1,3-benzothiazol-2-ylmethyl)-2-[4-(difluoromethoxy)phenyl]acetamide
CID 31101407
2-benzhydryloxy-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylacetamide
CID 55359274
2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 8801666
N-(1,3-benzothiazol-2-yl)-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-ethylacetamide
CID 17488385
N-(1,3-benzothiazol-2-ylmethyl)-3-chloro-N-methylpropanamide
CID 43346972
N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-naphthalen-2-yloxyacetamide
CID 7670189
methyl N-[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]acetyl]carbamate
CID 8803258
N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-(4-phenylphenyl)acetamide
CID 26419053
4-chloro-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylbutanamide
CID 55206157

Frequently Asked Questions

What is the IUPAC name of 2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylacetamide?
The IUPAC name of 2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylacetamide (CID 35881093) is 2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylacetamide.
What is the SMILES notation for 2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylacetamide?
The canonical SMILES for 2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylacetamide is CN(CC(=O)N(C)Cc1ccc(OC(F)F)cc1)Cc1nc2ccccc2s1.
What is the InChIKey of 2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylacetamide?
The InChIKey is PDFUAWCHISNALO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2N3O2S/c1-24(12-18-23-16-5-3-4-6-17(16)28-18)13-19(26)25(2)11-14-7-9-15(10-8-14)27-20(21)22/h3-10,20H,11-13H2,1-2H3.
What are the key properties of 2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylacetamide?
2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylacetamide has a molecular weight of 405.47 g/mol, XLogP of 3.99, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylacetamide is sourced from PubChem (CID 35881093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).