2-[methyl(propylaminomethylsulfonyl)amino]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide

C15H19F3N4O4S2 — CID 155613720

IUPAC2-[methyl(propylaminomethylsulfonyl)amino]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide
SMILESCCCNCS(=O)(=O)N(C)CC(=O)Nc1nc2ccc(OC(F)(F)F)cc2s1
InChIInChI=1S/C15H19F3N4O4S2/c1-3-6-19-9-28(24,25)22(2)8-13(23)21-14-20-11-5-4-10(7-12(11)27-14)26-15(16,17)18/h4-5,7,19H,3,6,8-9H2,1-2H3,(H,20,21,23)
InChIKeyFLQBSHXFUVMDIS-UHFFFAOYSA-N
MW440.47 g/mol
LogP2.35
Rot. Bonds9

About 2-[methyl(propylaminomethylsulfonyl)amino]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide

2-[methyl(propylaminomethylsulfonyl)amino]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide (PubChem CID 155613720) has the molecular formula C15H19F3N4O4S2 and a molecular weight of 440.47 g/mol. Its IUPAC name is 2-[methyl(propylaminomethylsulfonyl)amino]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-[methyl(propylaminomethylsulfonyl)amino]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide
PubChem CID155613720
Molecular FormulaC15H19F3N4O4S2
Molecular Weight440.47 g/mol
Exact Mass440.08
IUPAC Name2-[methyl(propylaminomethylsulfonyl)amino]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide
SMILESCCCNCS(=O)(=O)N(C)CC(=O)Nc1nc2ccc(OC(F)(F)F)cc2s1
InChIInChI=1S/C15H19F3N4O4S2/c1-3-6-19-9-28(24,25)22(2)8-13(23)21-14-20-11-5-4-10(7-12(11)27-14)26-15(16,17)18/h4-5,7,19H,3,6,8-9H2,1-2H3,(H,20,21,23)
InChIKeyFLQBSHXFUVMDIS-UHFFFAOYSA-N
XLogP2.35
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.47
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(ethylamino)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide
CID 122624925
2-[acetyl(propan-2-yl)amino]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide
CID 175748161
N-methyl-N-[2-oxo-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]ethyl]-2-(2,2,2-trifluoroethylamino)acetamide;hydrochloride
CID 122624832
N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[methyl(methylsulfonyl)amino]acetamide
CID 43952248
(2R)-2-amino-N-methyl-N-[2-oxo-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]ethyl]propanamide
CID 122625092
2-methyl-N-[2-[methyl-[2-oxo-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]ethyl]amino]-2-oxoethyl]propanamide
CID 122625083
2-[[2-(methanesulfonamido)acetyl]amino]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide
CID 122656861
4-methyl-N-[2-[methyl-[2-oxo-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]ethyl]amino]-2-oxoethyl]pentanamide
CID 156566187
3-amino-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]propanamide;hydrochloride
CID 119275185
2-methyl-N-[2-oxo-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]ethyl]cyclopropane-1-carboxamide
CID 42958187
2-amino-N-[2-oxo-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]ethyl]propanamide
CID 122625103
4-amino-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]butanamide;hydrochloride
CID 119275202

Frequently Asked Questions

What is the IUPAC name of 2-[methyl(propylaminomethylsulfonyl)amino]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide?
The IUPAC name of 2-[methyl(propylaminomethylsulfonyl)amino]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide (CID 155613720) is 2-[methyl(propylaminomethylsulfonyl)amino]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide.
What is the SMILES notation for 2-[methyl(propylaminomethylsulfonyl)amino]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide?
The canonical SMILES for 2-[methyl(propylaminomethylsulfonyl)amino]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide is CCCNCS(=O)(=O)N(C)CC(=O)Nc1nc2ccc(OC(F)(F)F)cc2s1.
What is the InChIKey of 2-[methyl(propylaminomethylsulfonyl)amino]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide?
The InChIKey is FLQBSHXFUVMDIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3N4O4S2/c1-3-6-19-9-28(24,25)22(2)8-13(23)21-14-20-11-5-4-10(7-12(11)27-14)26-15(16,17)18/h4-5,7,19H,3,6,8-9H2,1-2H3,(H,20,21,23).
What are the key properties of 2-[methyl(propylaminomethylsulfonyl)amino]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide?
2-[methyl(propylaminomethylsulfonyl)amino]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide has a molecular weight of 440.47 g/mol, XLogP of 2.35, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl(propylaminomethylsulfonyl)amino]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide is sourced from PubChem (CID 155613720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).