3-[(2,3-difluoro-4-methylphenyl)methoxy]-5-(2-hydroxybutylcarbamoylamino)-1,2-thiazole-4-carboxamide

C17H20F2N4O4S — CID 54031562

IUPAC3-[(2,3-difluoro-4-methylphenyl)methoxy]-5-(2-hydroxybutylcarbamoylamino)-1,2-thiazole-4-carboxamide
SMILESCCC(O)CNC(=O)Nc1snc(OCc2ccc(C)c(F)c2F)c1C(N)=O
InChIInChI=1S/C17H20F2N4O4S/c1-3-10(24)6-21-17(26)22-16-11(14(20)25)15(23-28-16)27-7-9-5-4-8(2)12(18)13(9)19/h4-5,10,24H,3,6-7H2,1-2H3,(H2,20,25)(H2,21,22,26)
InChIKeyLFYVBQHAKYUKOI-UHFFFAOYSA-N
MW414.43 g/mol
LogP2.30
Rot. Bonds8

About 3-[(2,3-difluoro-4-methylphenyl)methoxy]-5-(2-hydroxybutylcarbamoylamino)-1,2-thiazole-4-carboxamide

3-[(2,3-difluoro-4-methylphenyl)methoxy]-5-(2-hydroxybutylcarbamoylamino)-1,2-thiazole-4-carboxamide (PubChem CID 54031562) has the molecular formula C17H20F2N4O4S and a molecular weight of 414.43 g/mol. Its IUPAC name is 3-[(2,3-difluoro-4-methylphenyl)methoxy]-5-(2-hydroxybutylcarbamoylamino)-1,2-thiazole-4-carboxamide.

Molecular Properties

Compound Name3-[(2,3-difluoro-4-methylphenyl)methoxy]-5-(2-hydroxybutylcarbamoylamino)-1,2-thiazole-4-carboxamide
PubChem CID54031562
Molecular FormulaC17H20F2N4O4S
Molecular Weight414.43 g/mol
Exact Mass414.12
IUPAC Name3-[(2,3-difluoro-4-methylphenyl)methoxy]-5-(2-hydroxybutylcarbamoylamino)-1,2-thiazole-4-carboxamide
SMILESCCC(O)CNC(=O)Nc1snc(OCc2ccc(C)c(F)c2F)c1C(N)=O
InChIInChI=1S/C17H20F2N4O4S/c1-3-10(24)6-21-17(26)22-16-11(14(20)25)15(23-28-16)27-7-9-5-4-8(2)12(18)13(9)19/h4-5,10,24H,3,6-7H2,1-2H3,(H2,20,25)(H2,21,22,26)
InChIKeyLFYVBQHAKYUKOI-UHFFFAOYSA-N
XLogP2.30
TPSA126.57 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.43
LogP ≤ 52.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(4-ethyl-2,3-difluorophenyl)methoxy]-5-(2-hydroxypropylcarbamoylamino)-1,2-thiazole-4-carboxamide
CID 54090381
3-[(4-ethyl-2,3-difluorophenyl)methoxy]-5-(2-methylpropylcarbamoylamino)-1,2-thiazole-4-carboxamide
CID 54354550
3-[(4-ethyl-2,3-difluorophenyl)methoxy]-5-[(5-hydroxy-6-piperidin-1-ylhexyl)carbamoylamino]-1,2-thiazole-4-carboxamide
CID 54175886
3-[(3-fluoro-2,4-dimethylphenyl)methoxy]-5-(2-morpholin-4-ylethylcarbamoylamino)-1,2-thiazole-4-carboxamide
CID 54266523
3-[(2,4-dimethylphenyl)methoxy]-5-[(2-hydroxy-3-morpholin-4-ylpropyl)carbamoylamino]-1,2-thiazole-4-carboxamide
CID 54140611
5-[(6-amino-2,4-dihydroxy-6-oxohexyl)carbamoylamino]-3-[(2,6-difluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxamide
CID 11375194
5-[2-(butan-2-ylamino)ethylcarbamoylamino]-3-[[2-(fluoromethyl)phenyl]methoxy]-1,2-thiazole-4-carboxamide
CID 68507353
4-[[3-[(4-bromo-2,6-difluorophenyl)methoxy]-4-carbamoyl-1,2-thiazol-5-yl]carbamoylamino]-3-hydroxybutanoic acid
CID 11443585
5-[3-[bis(2-hydroxyethyl)amino]propylcarbamoylamino]-3-[(2,3-dichloro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxamide
CID 68509601
3-[(2,5-difluoro-4-methylphenyl)methoxy]-5-[(3-imidazol-1-yl-2-methylpropyl)carbamoylamino]-1,2-thiazole-4-carboxamide
CID 54545788
5-[3-[bis(2-hydroxyethyl)amino]propylcarbamoylamino]-3-[(2,3,6-trifluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxamide
CID 54347579
[4-carbamoyl-3-[(2,5-difluoro-4-methylphenyl)methoxy]-1,2-thiazol-5-yl]carbamic acid
CID 18550113

Frequently Asked Questions

What is the IUPAC name of 3-[(2,3-difluoro-4-methylphenyl)methoxy]-5-(2-hydroxybutylcarbamoylamino)-1,2-thiazole-4-carboxamide?
The IUPAC name of 3-[(2,3-difluoro-4-methylphenyl)methoxy]-5-(2-hydroxybutylcarbamoylamino)-1,2-thiazole-4-carboxamide (CID 54031562) is 3-[(2,3-difluoro-4-methylphenyl)methoxy]-5-(2-hydroxybutylcarbamoylamino)-1,2-thiazole-4-carboxamide.
What is the SMILES notation for 3-[(2,3-difluoro-4-methylphenyl)methoxy]-5-(2-hydroxybutylcarbamoylamino)-1,2-thiazole-4-carboxamide?
The canonical SMILES for 3-[(2,3-difluoro-4-methylphenyl)methoxy]-5-(2-hydroxybutylcarbamoylamino)-1,2-thiazole-4-carboxamide is CCC(O)CNC(=O)Nc1snc(OCc2ccc(C)c(F)c2F)c1C(N)=O.
What is the InChIKey of 3-[(2,3-difluoro-4-methylphenyl)methoxy]-5-(2-hydroxybutylcarbamoylamino)-1,2-thiazole-4-carboxamide?
The InChIKey is LFYVBQHAKYUKOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F2N4O4S/c1-3-10(24)6-21-17(26)22-16-11(14(20)25)15(23-28-16)27-7-9-5-4-8(2)12(18)13(9)19/h4-5,10,24H,3,6-7H2,1-2H3,(H2,20,25)(H2,21,22,26).
What are the key properties of 3-[(2,3-difluoro-4-methylphenyl)methoxy]-5-(2-hydroxybutylcarbamoylamino)-1,2-thiazole-4-carboxamide?
3-[(2,3-difluoro-4-methylphenyl)methoxy]-5-(2-hydroxybutylcarbamoylamino)-1,2-thiazole-4-carboxamide has a molecular weight of 414.43 g/mol, XLogP of 2.30, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,3-difluoro-4-methylphenyl)methoxy]-5-(2-hydroxybutylcarbamoylamino)-1,2-thiazole-4-carboxamide is sourced from PubChem (CID 54031562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).