methyl 3-[(2,6-difluoro-4-methylphenyl)methoxy]-5-[2-(2-methylpyrrolidin-1-yl)ethylcarbamoylamino]-1,2-thiazole-4-carboxylate

C21H26F2N4O4S — CID 141230705

IUPACmethyl 3-[(2,6-difluoro-4-methylphenyl)methoxy]-5-[2-(2-methylpyrrolidin-1-yl)ethylcarbamoylamino]-1,2-thiazole-4-carboxylate
SMILESCOC(=O)c1c(OCc2c(F)cc(C)cc2F)nsc1NC(=O)NCCN1CCCC1C
InChIInChI=1S/C21H26F2N4O4S/c1-12-9-15(22)14(16(23)10-12)11-31-18-17(20(28)30-3)19(32-26-18)25-21(29)24-6-8-27-7-4-5-13(27)2/h9-10,13H,4-8,11H2,1-3H3,(H2,24,25,29)
InChIKeyUDHRGTVHFCKNSS-UHFFFAOYSA-N
MW468.53 g/mol
LogP3.70
Rot. Bonds8

About methyl 3-[(2,6-difluoro-4-methylphenyl)methoxy]-5-[2-(2-methylpyrrolidin-1-yl)ethylcarbamoylamino]-1,2-thiazole-4-carboxylate

methyl 3-[(2,6-difluoro-4-methylphenyl)methoxy]-5-[2-(2-methylpyrrolidin-1-yl)ethylcarbamoylamino]-1,2-thiazole-4-carboxylate (PubChem CID 141230705) has the molecular formula C21H26F2N4O4S and a molecular weight of 468.53 g/mol. Its IUPAC name is methyl 3-[(2,6-difluoro-4-methylphenyl)methoxy]-5-[2-(2-methylpyrrolidin-1-yl)ethylcarbamoylamino]-1,2-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(2,6-difluoro-4-methylphenyl)methoxy]-5-[2-(2-methylpyrrolidin-1-yl)ethylcarbamoylamino]-1,2-thiazole-4-carboxylate
PubChem CID141230705
Molecular FormulaC21H26F2N4O4S
Molecular Weight468.53 g/mol
Exact Mass468.16
IUPAC Namemethyl 3-[(2,6-difluoro-4-methylphenyl)methoxy]-5-[2-(2-methylpyrrolidin-1-yl)ethylcarbamoylamino]-1,2-thiazole-4-carboxylate
SMILESCOC(=O)c1c(OCc2c(F)cc(C)cc2F)nsc1NC(=O)NCCN1CCCC1C
InChIInChI=1S/C21H26F2N4O4S/c1-12-9-15(22)14(16(23)10-12)11-31-18-17(20(28)30-3)19(32-26-18)25-21(29)24-6-8-27-7-4-5-13(27)2/h9-10,13H,4-8,11H2,1-3H3,(H2,24,25,29)
InChIKeyUDHRGTVHFCKNSS-UHFFFAOYSA-N
XLogP3.70
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.53
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-[(2,6-difluoro-4-methylphenyl)methoxy]-5-[2-(2-methylpyrrolidin-1-yl)ethylcarbamoylamino]-1,2-thiazole-4-carboxamide
CID 141230704
3-[(2,6-difluoro-4-methylphenyl)methoxy]-5-[4-[2-(methoxymethyl)pyrrolidin-1-yl]butylcarbamoylamino]-1,2-thiazole-4-carboxylic acid
CID 18549910
methyl 3-[(2,6-difluoro-3-methoxyphenyl)methoxy]-5-[4-[(2R)-2-hydroxypyrrolidin-1-yl]butylcarbamoylamino]-1,2-thiazole-4-carboxylate
CID 171829780
3-[(2,6-difluoro-4-methylphenyl)methoxy]-5-(2-methylpropylcarbamoylamino)-1,2-thiazole-4-carboxylic acid
CID 18550930
3-[(2,6-difluoro-4-methylphenyl)methoxy]-5-[4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)butylcarbamoylamino]-1,2-thiazole-4-carboxamide
CID 68507853
3-[(4-chloro-2,6-difluorophenyl)methoxy]-5-(4-pyrrolidin-1-ylbutylcarbamoylamino)-1,2-thiazole-4-carboxylic acid
CID 18549890
methyl 3-[(2,6-difluoro-3-methoxyphenyl)methoxy]-5-[4-[(3S)-3-hydroxypyrrolidin-1-yl]butylcarbamoylamino]-1,2-thiazole-4-carboxylate
CID 171830007
methyl 3-[(2,6-difluoro-3-methoxyphenyl)methoxy]-5-[2-[1-(2-fluoroethyl)piperidin-4-yl]ethylcarbamoylamino]-1,2-thiazole-4-carboxylate
CID 171829748
5-[4-[bis(2-hydroxypropyl)amino]butylcarbamoylamino]-3-[(2,6-difluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxylic acid
CID 18550129
3-[(2,6-difluoro-4-methylphenyl)methoxy]-5-[(5-hydroxy-6-morpholin-4-ylhexyl)carbamoylamino]-1,2-thiazole-4-carboxylic acid
CID 18550007
3-[(4-bromo-2,3,6-trifluorophenyl)methoxy]-5-[3-(4-methylpiperidin-1-yl)propylcarbamoylamino]-1,2-thiazole-4-carboxamide
CID 139915990
CID 123470642
CID 123470642

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2,6-difluoro-4-methylphenyl)methoxy]-5-[2-(2-methylpyrrolidin-1-yl)ethylcarbamoylamino]-1,2-thiazole-4-carboxylate?
The IUPAC name of methyl 3-[(2,6-difluoro-4-methylphenyl)methoxy]-5-[2-(2-methylpyrrolidin-1-yl)ethylcarbamoylamino]-1,2-thiazole-4-carboxylate (CID 141230705) is methyl 3-[(2,6-difluoro-4-methylphenyl)methoxy]-5-[2-(2-methylpyrrolidin-1-yl)ethylcarbamoylamino]-1,2-thiazole-4-carboxylate.
What is the SMILES notation for methyl 3-[(2,6-difluoro-4-methylphenyl)methoxy]-5-[2-(2-methylpyrrolidin-1-yl)ethylcarbamoylamino]-1,2-thiazole-4-carboxylate?
The canonical SMILES for methyl 3-[(2,6-difluoro-4-methylphenyl)methoxy]-5-[2-(2-methylpyrrolidin-1-yl)ethylcarbamoylamino]-1,2-thiazole-4-carboxylate is COC(=O)c1c(OCc2c(F)cc(C)cc2F)nsc1NC(=O)NCCN1CCCC1C.
What is the InChIKey of methyl 3-[(2,6-difluoro-4-methylphenyl)methoxy]-5-[2-(2-methylpyrrolidin-1-yl)ethylcarbamoylamino]-1,2-thiazole-4-carboxylate?
The InChIKey is UDHRGTVHFCKNSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F2N4O4S/c1-12-9-15(22)14(16(23)10-12)11-31-18-17(20(28)30-3)19(32-26-18)25-21(29)24-6-8-27-7-4-5-13(27)2/h9-10,13H,4-8,11H2,1-3H3,(H2,24,25,29).
What are the key properties of methyl 3-[(2,6-difluoro-4-methylphenyl)methoxy]-5-[2-(2-methylpyrrolidin-1-yl)ethylcarbamoylamino]-1,2-thiazole-4-carboxylate?
methyl 3-[(2,6-difluoro-4-methylphenyl)methoxy]-5-[2-(2-methylpyrrolidin-1-yl)ethylcarbamoylamino]-1,2-thiazole-4-carboxylate has a molecular weight of 468.53 g/mol, XLogP of 3.70, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2,6-difluoro-4-methylphenyl)methoxy]-5-[2-(2-methylpyrrolidin-1-yl)ethylcarbamoylamino]-1,2-thiazole-4-carboxylate is sourced from PubChem (CID 141230705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).