methyl 4-[2-[[3-(2,2-difluoroethylamino)-3-oxopropyl]carbamoylamino]-4-methyl-1,3-thiazol-5-yl]benzoate

C18H20F2N4O4S — CID 23585003

IUPACmethyl 4-[2-[[3-(2,2-difluoroethylamino)-3-oxopropyl]carbamoylamino]-4-methyl-1,3-thiazol-5-yl]benzoate
SMILESCOC(=O)c1ccc(-c2sc(NC(=O)NCCC(=O)NCC(F)F)nc2C)cc1
InChIInChI=1S/C18H20F2N4O4S/c1-10-15(11-3-5-12(6-4-11)16(26)28-2)29-18(23-10)24-17(27)21-8-7-14(25)22-9-13(19)20/h3-6,13H,7-9H2,1-2H3,(H,22,25)(H2,21,23,24,27)
InChIKeyPSVYRZCYNDFRFY-UHFFFAOYSA-N
MW426.45 g/mol
LogP2.80
Rot. Bonds8

About methyl 4-[2-[[3-(2,2-difluoroethylamino)-3-oxopropyl]carbamoylamino]-4-methyl-1,3-thiazol-5-yl]benzoate

methyl 4-[2-[[3-(2,2-difluoroethylamino)-3-oxopropyl]carbamoylamino]-4-methyl-1,3-thiazol-5-yl]benzoate (PubChem CID 23585003) has the molecular formula C18H20F2N4O4S and a molecular weight of 426.45 g/mol. Its IUPAC name is methyl 4-[2-[[3-(2,2-difluoroethylamino)-3-oxopropyl]carbamoylamino]-4-methyl-1,3-thiazol-5-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[[3-(2,2-difluoroethylamino)-3-oxopropyl]carbamoylamino]-4-methyl-1,3-thiazol-5-yl]benzoate
PubChem CID23585003
Molecular FormulaC18H20F2N4O4S
Molecular Weight426.45 g/mol
Exact Mass426.12
IUPAC Namemethyl 4-[2-[[3-(2,2-difluoroethylamino)-3-oxopropyl]carbamoylamino]-4-methyl-1,3-thiazol-5-yl]benzoate
SMILESCOC(=O)c1ccc(-c2sc(NC(=O)NCCC(=O)NCC(F)F)nc2C)cc1
InChIInChI=1S/C18H20F2N4O4S/c1-10-15(11-3-5-12(6-4-11)16(26)28-2)29-18(23-10)24-17(27)21-8-7-14(25)22-9-13(19)20/h3-6,13H,7-9H2,1-2H3,(H,22,25)(H2,21,23,24,27)
InChIKeyPSVYRZCYNDFRFY-UHFFFAOYSA-N
XLogP2.80
TPSA109.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.45
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze methyl 4-[2-[[3-(2,2-difluoroethylamino)-3-oxopropyl]carbamoylamino]-4-methyl-1,3-thiazol-5-yl]benzoate with MolForge

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Related Compounds

1-(4-hydroxybutyl)-3-[4-methyl-5-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]urea
CID 11326568
4-[[2-[[3-(tert-butylamino)-3-oxopropyl]carbamoylamino]-4-methyl-1,3-thiazol-5-yl]-methoxymethyl]benzamide
CID 90791520
methyl 6-[(4-methyl-5-phenyl-1,3-thiazol-2-yl)carbamoyl]pyridine-3-carboxylate
CID 39189291
methyl 4-[(4,7-dimethyl-1,3-benzothiazol-2-yl)carbamoyl]benzoate
CID 7192912
1-(4-methyl-5-pyridin-4-yl-1,3-thiazol-2-yl)-3-[2-(oxan-2-yl)ethyl]urea
CID 88996672
ethyl 3-[[4-methyl-5-(3-methylsulfonylphenyl)-1,3-thiazol-2-yl]carbamoylamino]propanoate
CID 86598447
1-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(3-oxobutyl)urea
CID 108895174
1-[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]-3-(3-hydroxypropyl)urea
CID 86598419
methyl 4-[2-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-ylcarbamoylamino)ethyl]benzoate
CID 112825063
4-(methoxymethyl)-N-(4-methyl-5-phenyl-1,3-thiazol-2-yl)benzamide
CID 37201205
3-[[5-(2-tert-butylpyrimidin-4-yl)-4-methyl-1,3-thiazol-2-yl]carbamoylamino]-N-(3-hydroxy-2,2-dimethylpropyl)propanamide
CID 87307202
1-[2-(5-ethyl-1,3-oxazol-2-yl)ethyl]-3-(4-methyl-5-pyridin-4-yl-1,3-thiazol-2-yl)urea
CID 11348865

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[[3-(2,2-difluoroethylamino)-3-oxopropyl]carbamoylamino]-4-methyl-1,3-thiazol-5-yl]benzoate?
The IUPAC name of methyl 4-[2-[[3-(2,2-difluoroethylamino)-3-oxopropyl]carbamoylamino]-4-methyl-1,3-thiazol-5-yl]benzoate (CID 23585003) is methyl 4-[2-[[3-(2,2-difluoroethylamino)-3-oxopropyl]carbamoylamino]-4-methyl-1,3-thiazol-5-yl]benzoate.
What is the SMILES notation for methyl 4-[2-[[3-(2,2-difluoroethylamino)-3-oxopropyl]carbamoylamino]-4-methyl-1,3-thiazol-5-yl]benzoate?
The canonical SMILES for methyl 4-[2-[[3-(2,2-difluoroethylamino)-3-oxopropyl]carbamoylamino]-4-methyl-1,3-thiazol-5-yl]benzoate is COC(=O)c1ccc(-c2sc(NC(=O)NCCC(=O)NCC(F)F)nc2C)cc1.
What is the InChIKey of methyl 4-[2-[[3-(2,2-difluoroethylamino)-3-oxopropyl]carbamoylamino]-4-methyl-1,3-thiazol-5-yl]benzoate?
The InChIKey is PSVYRZCYNDFRFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F2N4O4S/c1-10-15(11-3-5-12(6-4-11)16(26)28-2)29-18(23-10)24-17(27)21-8-7-14(25)22-9-13(19)20/h3-6,13H,7-9H2,1-2H3,(H,22,25)(H2,21,23,24,27).
What are the key properties of methyl 4-[2-[[3-(2,2-difluoroethylamino)-3-oxopropyl]carbamoylamino]-4-methyl-1,3-thiazol-5-yl]benzoate?
methyl 4-[2-[[3-(2,2-difluoroethylamino)-3-oxopropyl]carbamoylamino]-4-methyl-1,3-thiazol-5-yl]benzoate has a molecular weight of 426.45 g/mol, XLogP of 2.80, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[[3-(2,2-difluoroethylamino)-3-oxopropyl]carbamoylamino]-4-methyl-1,3-thiazol-5-yl]benzoate is sourced from PubChem (CID 23585003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).