N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide

C22H25F2N3O5S — CID 135973912

IUPACN-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide
SMILESCCCCC(/N=C1\NS(=O)(=O)c2ccccc21)C(=O)NCc1ccc(OC)c(OC(F)F)c1
InChIInChI=1S/C22H25F2N3O5S/c1-3-4-8-16(26-20-15-7-5-6-9-19(15)33(29,30)27-20)21(28)25-13-14-10-11-17(31-2)18(12-14)32-22(23)24/h5-7,9-12,16,22H,3-4,8,13H2,1-2H3,(H,25,28)(H,26,27)
InChIKeyGWMCSDRQAKCSNM-UHFFFAOYSA-N
MW481.52 g/mol
LogP3.21
Rot. Bonds10

About N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide

N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide (PubChem CID 135973912) has the molecular formula C22H25F2N3O5S and a molecular weight of 481.52 g/mol. Its IUPAC name is N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide.

Molecular Properties

Compound NameN-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide
PubChem CID135973912
Molecular FormulaC22H25F2N3O5S
Molecular Weight481.52 g/mol
Exact Mass481.15
IUPAC NameN-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide
SMILESCCCCC(/N=C1\NS(=O)(=O)c2ccccc21)C(=O)NCc1ccc(OC)c(OC(F)F)c1
InChIInChI=1S/C22H25F2N3O5S/c1-3-4-8-16(26-20-15-7-5-6-9-19(15)33(29,30)27-20)21(28)25-13-14-10-11-17(31-2)18(12-14)32-22(23)24/h5-7,9-12,16,22H,3-4,8,13H2,1-2H3,(H,25,28)(H,26,27)
InChIKeyGWMCSDRQAKCSNM-UHFFFAOYSA-N
XLogP3.21
TPSA106.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.52
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[3-methoxy-4-(2-oxopyrrolidin-1-yl)phenyl]hexanamide
CID 135881289
1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-[(2-methylphenyl)methyl]urea
CID 38326796
1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine
CID 110967818
1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine
CID 111244063
N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-(1-methylidene-3-oxoisoindol-2-yl)acetamide
CID 34624107
1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine
CID 110995407
(2S)-2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylamino]hexanoic acid
CID 120511758
N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 9017557
(2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N'-(3-ethyl-4-oxoquinazolin-2-yl)hexanehydrazide
CID 135887763
2-[[3-(difluoromethoxy)-4-methoxyphenyl]methylamino]pentanoic acid
CID 65054789
1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 110977168
1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine
CID 111218161

Frequently Asked Questions

What is the IUPAC name of N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide?
The IUPAC name of N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide (CID 135973912) is N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide.
What is the SMILES notation for N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide?
The canonical SMILES for N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide is CCCCC(/N=C1\NS(=O)(=O)c2ccccc21)C(=O)NCc1ccc(OC)c(OC(F)F)c1.
What is the InChIKey of N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide?
The InChIKey is GWMCSDRQAKCSNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F2N3O5S/c1-3-4-8-16(26-20-15-7-5-6-9-19(15)33(29,30)27-20)21(28)25-13-14-10-11-17(31-2)18(12-14)32-22(23)24/h5-7,9-12,16,22H,3-4,8,13H2,1-2H3,(H,25,28)(H,26,27).
What are the key properties of N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide?
N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide has a molecular weight of 481.52 g/mol, XLogP of 3.21, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide is sourced from PubChem (CID 135973912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).