2-methoxy-N-[4-methylsulfanyl-1-oxo-1-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]butan-2-yl]benzamide

C21H20F3N3O4S2 — CID 55453252

IUPAC2-methoxy-N-[4-methylsulfanyl-1-oxo-1-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]butan-2-yl]benzamide
SMILESCOc1ccccc1C(=O)NC(CCSC)C(=O)Nc1nc2ccc(OC(F)(F)F)cc2s1
InChIInChI=1S/C21H20F3N3O4S2/c1-30-16-6-4-3-5-13(16)18(28)25-15(9-10-32-2)19(29)27-20-26-14-8-7-12(11-17(14)33-20)31-21(22,23)24/h3-8,11,15H,9-10H2,1-2H3,(H,25,28)(H,26,27,29)
InChIKeyUCAMCHUXOLGQGZ-UHFFFAOYSA-N
MW499.54 g/mol
LogP4.69
Rot. Bonds9

About 2-methoxy-N-[4-methylsulfanyl-1-oxo-1-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]butan-2-yl]benzamide

2-methoxy-N-[4-methylsulfanyl-1-oxo-1-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]butan-2-yl]benzamide (PubChem CID 55453252) has the molecular formula C21H20F3N3O4S2 and a molecular weight of 499.54 g/mol. Its IUPAC name is 2-methoxy-N-[4-methylsulfanyl-1-oxo-1-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]butan-2-yl]benzamide.

Molecular Properties

Compound Name2-methoxy-N-[4-methylsulfanyl-1-oxo-1-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]butan-2-yl]benzamide
PubChem CID55453252
Molecular FormulaC21H20F3N3O4S2
Molecular Weight499.54 g/mol
Exact Mass499.08
IUPAC Name2-methoxy-N-[4-methylsulfanyl-1-oxo-1-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]butan-2-yl]benzamide
SMILESCOc1ccccc1C(=O)NC(CCSC)C(=O)Nc1nc2ccc(OC(F)(F)F)cc2s1
InChIInChI=1S/C21H20F3N3O4S2/c1-30-16-6-4-3-5-13(16)18(28)25-15(9-10-32-2)19(29)27-20-26-14-8-7-12(11-17(14)33-20)31-21(22,23)24/h3-8,11,15H,9-10H2,1-2H3,(H,25,28)(H,26,27,29)
InChIKeyUCAMCHUXOLGQGZ-UHFFFAOYSA-N
XLogP4.69
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.54
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(2R)-1-(1,3-benzothiazol-2-ylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide
CID 8881985
N-(6-methoxy-1,3-benzothiazol-2-yl)-4-methylsulfanyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanamide
CID 43004293
(4S)-4-(3-carboxypropanoylamino)-5-oxo-5-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]pentanoic acid
CID 175893836
2-methoxy-N-[1-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 42894090
N-[1-(2-hydroxyanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide
CID 43018299
N-[(2S)-1-(3-chloro-4-fluoroanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide
CID 2458173
N-[1-(4-tert-butylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide
CID 43001768
N-[1-(4-carbamoylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide
CID 17449804
2-acetamido-3-phenylmethoxy-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]propanamide
CID 78166694
N-[1-[[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide
CID 55331704
N-[(2S)-1-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 42146273
N-[1-[2-(4-fluorophenoxy)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide
CID 43062435

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[4-methylsulfanyl-1-oxo-1-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]butan-2-yl]benzamide?
The IUPAC name of 2-methoxy-N-[4-methylsulfanyl-1-oxo-1-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]butan-2-yl]benzamide (CID 55453252) is 2-methoxy-N-[4-methylsulfanyl-1-oxo-1-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]butan-2-yl]benzamide.
What is the SMILES notation for 2-methoxy-N-[4-methylsulfanyl-1-oxo-1-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]butan-2-yl]benzamide?
The canonical SMILES for 2-methoxy-N-[4-methylsulfanyl-1-oxo-1-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]butan-2-yl]benzamide is COc1ccccc1C(=O)NC(CCSC)C(=O)Nc1nc2ccc(OC(F)(F)F)cc2s1.
What is the InChIKey of 2-methoxy-N-[4-methylsulfanyl-1-oxo-1-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]butan-2-yl]benzamide?
The InChIKey is UCAMCHUXOLGQGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O4S2/c1-30-16-6-4-3-5-13(16)18(28)25-15(9-10-32-2)19(29)27-20-26-14-8-7-12(11-17(14)33-20)31-21(22,23)24/h3-8,11,15H,9-10H2,1-2H3,(H,25,28)(H,26,27,29).
What are the key properties of 2-methoxy-N-[4-methylsulfanyl-1-oxo-1-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]butan-2-yl]benzamide?
2-methoxy-N-[4-methylsulfanyl-1-oxo-1-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]butan-2-yl]benzamide has a molecular weight of 499.54 g/mol, XLogP of 4.69, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-[4-methylsulfanyl-1-oxo-1-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]butan-2-yl]benzamide is sourced from PubChem (CID 55453252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).