3-[(2,5-difluoro-4-methylphenyl)methoxy]-5-[(3-imidazol-1-yl-2-methylpropyl)carbamoylamino]-1,2-thiazole-4-carboxamide

C20H22F2N6O3S — CID 54545788

IUPAC3-[(2,5-difluoro-4-methylphenyl)methoxy]-5-[(3-imidazol-1-yl-2-methylpropyl)carbamoylamino]-1,2-thiazole-4-carboxamide
SMILESCc1cc(F)c(COc2nsc(NC(=O)NCC(C)Cn3ccnc3)c2C(N)=O)cc1F
InChIInChI=1S/C20H22F2N6O3S/c1-11(8-28-4-3-24-10-28)7-25-20(30)26-19-16(17(23)29)18(27-32-19)31-9-13-6-14(21)12(2)5-15(13)22/h3-6,10-11H,7-9H2,1-2H3,(H2,23,29)(H2,25,26,30)
InChIKeyZGKVUXJRMWTGCY-UHFFFAOYSA-N
MW464.50 g/mol
LogP3.06
Rot. Bonds9

About 3-[(2,5-difluoro-4-methylphenyl)methoxy]-5-[(3-imidazol-1-yl-2-methylpropyl)carbamoylamino]-1,2-thiazole-4-carboxamide

3-[(2,5-difluoro-4-methylphenyl)methoxy]-5-[(3-imidazol-1-yl-2-methylpropyl)carbamoylamino]-1,2-thiazole-4-carboxamide (PubChem CID 54545788) has the molecular formula C20H22F2N6O3S and a molecular weight of 464.50 g/mol. Its IUPAC name is 3-[(2,5-difluoro-4-methylphenyl)methoxy]-5-[(3-imidazol-1-yl-2-methylpropyl)carbamoylamino]-1,2-thiazole-4-carboxamide.

Molecular Properties

Compound Name3-[(2,5-difluoro-4-methylphenyl)methoxy]-5-[(3-imidazol-1-yl-2-methylpropyl)carbamoylamino]-1,2-thiazole-4-carboxamide
PubChem CID54545788
Molecular FormulaC20H22F2N6O3S
Molecular Weight464.50 g/mol
Exact Mass464.14
IUPAC Name3-[(2,5-difluoro-4-methylphenyl)methoxy]-5-[(3-imidazol-1-yl-2-methylpropyl)carbamoylamino]-1,2-thiazole-4-carboxamide
SMILESCc1cc(F)c(COc2nsc(NC(=O)NCC(C)Cn3ccnc3)c2C(N)=O)cc1F
InChIInChI=1S/C20H22F2N6O3S/c1-11(8-28-4-3-24-10-28)7-25-20(30)26-19-16(17(23)29)18(27-32-19)31-9-13-6-14(21)12(2)5-15(13)22/h3-6,10-11H,7-9H2,1-2H3,(H2,23,29)(H2,25,26,30)
InChIKeyZGKVUXJRMWTGCY-UHFFFAOYSA-N
XLogP3.06
TPSA124.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.50
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

5-(3-imidazol-1-ylpropylcarbamoylamino)-3-[(2,3,6-trifluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxamide
CID 54476126
[4-carbamoyl-3-[(2,5-difluoro-4-methylphenyl)methoxy]-1,2-thiazol-5-yl]carbamic acid
CID 18550113
3-[(2,5-difluoro-4-methylphenyl)methoxy]-5-[(3-hydroxy-2-methylpropyl)carbamoylamino]-1,2-thiazole-4-carboxylic acid
CID 18550931
3-[(4-chloro-2-fluorophenyl)methoxy]-5-(3-imidazol-1-ylpropylcarbamoylamino)-1,2-thiazole-4-carboxamide
CID 54323993
3-[(2,5-difluoro-4-methylphenyl)methoxy]-5-[3-(pyridin-2-ylamino)propylcarbamoylamino]-1,2-thiazole-4-carboxamide
CID 54485579
3-[(2,5-difluoro-4-methylphenyl)methoxy]-5-[(4-hydroxy-5-morpholin-4-ylpentyl)carbamoylamino]-1,2-thiazole-4-carboxamide
CID 54355050
3-[(2,5-difluorophenyl)methoxy]-5-(3-imidazol-1-ylpropylcarbamoylamino)-1,2-thiazole-4-carboxylic acid
CID 18550353
3-[(2,3-difluoro-4-methylphenyl)methoxy]-5-(2-hydroxybutylcarbamoylamino)-1,2-thiazole-4-carboxamide
CID 54031562
5-(2,3,4,6,7,8,9,9a-octahydro-1H-pyrido[1,2-a]pyrazin-7-ylmethylcarbamoylamino)-3-[(2,5-difluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxamide
CID 68509451
3-[(2,5-difluoro-4-methylphenyl)methoxy]-5-[(4-hydroxy-5-piperidin-1-ylpentyl)carbamoylamino]-1,2-thiazole-4-carboxylic acid
CID 18550389
3-[(4-ethyl-2,3-difluorophenyl)methoxy]-5-(2-methylpropylcarbamoylamino)-1,2-thiazole-4-carboxamide
CID 54354550
5-(3-imidazol-1-ylpropylcarbamoylamino)-3-[(2,4,6-trifluorophenyl)methoxy]-1,2-thiazole-4-carboxylic acid
CID 18550852

Frequently Asked Questions

What is the IUPAC name of 3-[(2,5-difluoro-4-methylphenyl)methoxy]-5-[(3-imidazol-1-yl-2-methylpropyl)carbamoylamino]-1,2-thiazole-4-carboxamide?
The IUPAC name of 3-[(2,5-difluoro-4-methylphenyl)methoxy]-5-[(3-imidazol-1-yl-2-methylpropyl)carbamoylamino]-1,2-thiazole-4-carboxamide (CID 54545788) is 3-[(2,5-difluoro-4-methylphenyl)methoxy]-5-[(3-imidazol-1-yl-2-methylpropyl)carbamoylamino]-1,2-thiazole-4-carboxamide.
What is the SMILES notation for 3-[(2,5-difluoro-4-methylphenyl)methoxy]-5-[(3-imidazol-1-yl-2-methylpropyl)carbamoylamino]-1,2-thiazole-4-carboxamide?
The canonical SMILES for 3-[(2,5-difluoro-4-methylphenyl)methoxy]-5-[(3-imidazol-1-yl-2-methylpropyl)carbamoylamino]-1,2-thiazole-4-carboxamide is Cc1cc(F)c(COc2nsc(NC(=O)NCC(C)Cn3ccnc3)c2C(N)=O)cc1F.
What is the InChIKey of 3-[(2,5-difluoro-4-methylphenyl)methoxy]-5-[(3-imidazol-1-yl-2-methylpropyl)carbamoylamino]-1,2-thiazole-4-carboxamide?
The InChIKey is ZGKVUXJRMWTGCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2N6O3S/c1-11(8-28-4-3-24-10-28)7-25-20(30)26-19-16(17(23)29)18(27-32-19)31-9-13-6-14(21)12(2)5-15(13)22/h3-6,10-11H,7-9H2,1-2H3,(H2,23,29)(H2,25,26,30).
What are the key properties of 3-[(2,5-difluoro-4-methylphenyl)methoxy]-5-[(3-imidazol-1-yl-2-methylpropyl)carbamoylamino]-1,2-thiazole-4-carboxamide?
3-[(2,5-difluoro-4-methylphenyl)methoxy]-5-[(3-imidazol-1-yl-2-methylpropyl)carbamoylamino]-1,2-thiazole-4-carboxamide has a molecular weight of 464.50 g/mol, XLogP of 3.06, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,5-difluoro-4-methylphenyl)methoxy]-5-[(3-imidazol-1-yl-2-methylpropyl)carbamoylamino]-1,2-thiazole-4-carboxamide is sourced from PubChem (CID 54545788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).